Gaussian 16 GINC-CAMPUS-015-086 WILLIAM Title Card Required ES64L-G16RevA.03 14-Aug-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:-1.7312,.4562,-.4951;.5364,-.1642,-.0612;-.5847,.7547,-.9998;-.5295,-.8699,.9358;-1.8159,-.3386,.5578;1.4933,1.2027,.6832;2.2071,.7515,1.3851;2.0072,1.7438,-.1235;.7857,1.8592,1.204;-2.6929,.8166,-.8759;1.4931,-1.176,-.7007;.9768,-2.0012,-1.02; /home/william/g16/g16 Output=/home/william/Working/P11_heteroArom/SIA_ExoCycHet/SNH/SIA_Ex_SNH_v2.log mem=110GB chk=SIA_Ex_SNH_v2.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 5 10 3 4 6 11 5 7 8 9 12 1.2877 1.3219 1.0954 1.7269 1.6212 1.8271 1.5323 1.4421 1.0981 1.0989 1.0967 1.0244 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 5 3 3 3 4 4 6 1 2 1 2 2 2 7 7 8 2 1 1 1 2 2 2 2 2 2 3 4 5 6 6 6 6 6 6 11 5 10 10 4 6 11 6 11 11 2 5 4 7 8 9 8 9 9 12 120.5718 124.6891 114.7391 97.9897 99.4027 121.995 114.8018 112.3157 109.699 103.9814 105.3631 111.9071 107.0623 108.3151 107.6636 111.5637 111.2087 110.831 110.3261 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 10 3 10 4 6 11 3 6 11 3 3 3 4 4 4 11 11 11 3 4 6 2 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 3 3 5 5 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 11 11 11 5 2 2 4 4 1 1 1 5 5 5 7 8 9 7 8 9 7 8 9 12 12 12 1 3.289 -176.6565 -5.0308 174.9198 -0.4865 -117.3974 122.1833 -1.9292 102.347 -131.4207 175.4342 -64.1305 55.7723 72.0355 -167.5292 -47.6264 -55.5352 64.9001 -175.1971 -71.5262 44.1692 173.1148 3.9458 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 222 134 407.9318276460 12 1.00e+00 60 F Berny optimization. local minimum Step number 8 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00170 0.01406 0.02101 0.02802 0.04974 0.05431 0.06112 0.07687 0.08992 0.11971 0.13828 0.15740 0.16004 0.16055 0.16278 0.18389 0.22783 0.24386 0.27465 0.32334 0.33861 0.33925 0.34079 0.34262 0.39261 0.42394 0.45325 0.57494 0.68430 0.70582 -2.80980251e-08 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 2.43132 2.50005 2.07023 3.28171 3.08607 3.40848 2.90208 2.72706 2.07265 2.07375 2.07191 1.93926 2.10960 2.17359 2.00000 1.69571 1.75217 2.14960 2.02780 2.06189 1.76987 1.82022 1.84673 1.94763 1.86773 1.87895 1.87270 1.93967 1.95245 1.94768 1.89168 0.03496 -3.10650 -0.08987 3.05160 0.02516 -2.04079 2.30331 -0.06821 1.77009 -2.40377 3.08639 -1.11035 0.98824 1.28215 -2.91459 -0.81599 -0.97705 1.10939 -3.07519 -1.28427 0.83132 3.06878 0.09625 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00002 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00002 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00001 -0.00004 0.00004 0.00002 -0.00004 -0.00002 -0.00001 0.00002 0.00001 0.00006 -0.00003 -0.00003 -0.00000 -0.00011 0.00011 -0.00003 -0.00001 0.00003 -0.00005 0.00003 -0.00006 0.00011 -0.00000 -0.00003 0.00005 -0.00005 -0.00007 0.00019 -0.00015 -0.00031 0.00001 0.00015 0.00021 0.00027 0.00027 -0.00020 -0.00034 -0.00034 0.00054 0.00065 0.00055 0.00061 0.00073 0.00062 0.00062 0.00074 0.00064 -0.00003 0.00007 0.00004 0.00015 0.00001 -0.00001 0.00002 0.00007 -0.00000 -0.00000 -0.00003 0.00006 0.00001 0.00002 0.00000 -0.00000 -0.00010 0.00005 0.00005 -0.00006 -0.00004 -0.00001 0.00010 -0.00001 0.00003 0.00009 0.00001 0.00005 -0.00001 -0.00001 0.00002 0.00001 0.00003 -0.00005 -0.00006 0.00002 0.00012 -0.00013 -0.00022 0.00008 -0.00000 -0.00001 -0.00014 -0.00019 -0.00006 -0.00001 0.00000 -0.00004 0.00005 0.00006 0.00001 -0.00002 -0.00001 -0.00006 -0.00005 -0.00017 -0.00002 0.00018 -0.00001 0.00000 0.00001 0.00008 -0.00004 0.00004 -0.00001 0.00002 -0.00001 0.00000 0.00002 0.00000 -0.00004 0.00002 0.00002 -0.00006 -0.00015 0.00010 0.00007 -0.00002 0.00006 0.00004 0.00004 -0.00001 0.00010 -0.00001 -0.00001 0.00006 -0.00002 -0.00011 0.00013 -0.00013 -0.00019 -0.00012 -0.00007 0.00029 0.00027 0.00027 -0.00034 -0.00053 -0.00040 0.00053 0.00066 0.00051 0.00066 0.00079 0.00064 0.00060 0.00072 0.00058 -0.00009 -0.00011 0.00001 0.00033 2.43131 2.50005 2.07024 3.28178 3.08603 3.40852 2.90207 2.72708 2.07264 2.07376 2.07193 1.93927 2.10956 2.17361 2.00002 1.69565 1.75203 2.14970 2.02786 2.06186 1.76993 1.82026 1.84677 1.94762 1.86783 1.87894 1.87269 1.93973 1.95243 1.94756 1.89181 0.03482 -3.10669 -0.08999 3.05153 0.02545 -2.04052 2.30358 -0.06856 1.76957 -2.40417 3.08692 -1.10970 0.98875 1.28281 -2.91381 -0.81536 -0.97645 1.11012 -3.07462 -1.28436 0.83121 3.06879 0.09657 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000006 0.001244 0.000349 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.384686e-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 5 10 3 4 6 11 5 7 8 9 12 1.2866 1.323 1.0955 1.7366 1.6331 1.8037 1.5357 1.4431 1.0968 1.0974 1.0964 1.0262 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 5 3 3 3 4 4 6 1 2 1 2 2 2 7 7 8 2 1 1 1 2 2 2 2 2 2 3 4 5 6 6 6 6 6 6 11 5 10 10 4 6 11 6 11 11 2 5 4 7 8 9 8 9 9 12 120.8711 124.5376 114.5913 97.157 100.3921 123.1632 116.1842 118.1373 101.406 104.2909 105.8098 111.5912 107.013 107.6561 107.298 111.1348 111.8672 111.5937 108.3855 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 10 3 10 4 6 11 3 6 11 3 3 3 4 4 4 11 11 11 3 4 6 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 5 5 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 11 11 11 2 2 4 4 1 1 1 5 5 5 7 8 9 7 8 9 7 8 9 12 12 12 2.0029 -177.9894 -5.149 174.844 1.4417 -116.9285 131.9701 -3.9084 101.419 -137.7256 176.8371 -63.6187 56.6223 73.4618 -166.994 -46.7531 -55.9808 63.5635 -176.1956 -73.5834 47.631 175.828 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:-1.7312,.4562,-.4951;.5364,-.1642,-.0612;-.5847,.7547,-.9998;-.5296,-.8699,.9358;-1.8159,-.3386,.5578;1.4933,1.2027,.6832;2.2071,.7515,1.3851;2.0072,1.7438,-.1235;.7857,1.8592,1.204;-2.6929,.8166,-.8759;1.4931,-1.176,-.7007;.9768,-2.0012,-1.02; 0.000000 2.390594 0.000000 1.287715 1.726899 0.000000 2.291192 1.621171 2.527574 0.000000 1.321866 2.438593 2.266509 1.442129 0.000000 3.513204 1.827053 2.711315 2.907111 3.652646 0.000000 4.374002 2.391923 3.671763 3.212432 4.249317 1.098105 0.000000 3.971364 2.409901 2.909389 3.793234 4.406436 1.098924 1.816728 0.000000 3.345166 2.399374 2.820453 3.041346 3.466448 1.096746 1.811095 1.807674 0.000000 1.095427 3.471935 2.112765 3.287345 2.039420 4.483761 5.396884 4.849475 4.184986 0.000000 3.619693 1.532332 2.852079 2.619688 3.637887 2.752011 2.928398 3.020417 3.652519 4.639415 0.000000 3.694272 2.118489 3.167630 2.715517 3.612870 3.665075 3.856833 3.986313 4.459326 4.629074 1.024411 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:-1.7163,.4212,-.5134;.559,-.1486,-.0516;-.5781,.6674,-1.0631;-.4904,-.749,1.0285;-1.7835,-.2609,.6169;1.5231,1.2887,.5337;2.2483,.913,1.2678;2.0238,1.7443,-.3319;.8216,1.9946,.9946;-2.6844,.7395,-.915;1.5089,-1.22,-.5975;.9902,-2.0743,-.8224; 4.0791422 2.1589941 1.9865997 -89.04651 -19.22492 -14.34821 -14.34707 -14.31130 -10.31144 -10.24620 -8.11823 -6.08652 -6.08507 -6.08388 -1.14269 -0.99256 -0.91033 -0.82780 -0.76785 -0.64663 -0.64280 -0.55912 -0.51249 -0.50287 -0.46324 -0.45034 -0.44579 -0.42902 -0.36294 -0.33527 -0.31451 -0.30654 -0.27088 -0.22819 -0.02421 0.00957 0.02476 0.05507 0.06850 0.08087 0.09258 0.10071 0.10973 0.11867 0.17202 0.21866 0.28635 0.37672 0.37836 0.38344 0.44642 0.46310 0.48080 0.51430 0.55811 0.57316 0.60394 0.61228 0.61778 0.62003 0.63547 0.67043 0.67928 0.68367 0.69941 0.73777 0.76797 0.78683 0.78773 0.82866 0.84807 0.88562 0.91621 0.92949 0.97655 0.99360 1.01846 1.03018 1.06314 1.09736 1.11887 1.16134 1.19730 1.28394 1.31039 1.32368 1.41514 1.43907 1.46900 1.50068 1.54619 1.62036 1.64855 1.69633 1.71501 1.74806 1.80477 1.91825 1.92301 1.94249 2.00094 2.03663 2.05600 2.08740 2.13493 2.18088 2.25143 2.33594 2.35649 2.38563 2.39687 2.42111 2.44991 2.52496 2.56610 2.62036 2.64468 2.66855 2.72045 2.78315 2.84465 2.85206 2.85945 2.88826 2.97627 3.07008 3.17757 3.22136 3.39991 3.57197 1-A. -0.4025 2.4928 -0.3533 2.5497 -45.6568 -45.4207 -52.4269 2.1757 5.7527 4.6341 2.1780 2.4141 -4.5921 2.1757 5.7527 4.6341 -21.3910 -4.9926 2.9888 1.0768 15.2666 -1.7753 0.9179 0.2474 -1.9497 -1.3850 -479.7663 -218.4012 -194.6516 8.1613 30.0377 -0.7253 16.3885 1.4651 9.3322 -121.7721 -109.0184 -70.4178 -6.4863 -2.1466 1.5769 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:-1.7679,.4751,-.4858;.4999,-.184,-.0424;-.6194,.727,-1.0082;-.5995,-.8665,.9539;-1.8728,-.2978,.5828;1.4877,1.1525,.6586;2.2083,.6927,1.3458;1.9988,1.6586,-.1702;.7992,1.8276,1.1805;-2.7206,.8619,-.864;1.5896,-1.0839,-.6435;1.1421,-1.9283,-1.0174; 0.000000 2.402954 0.000000 1.286599 1.736604 0.000000 2.288637 1.633078 2.527728 0.000000 1.322970 2.456340 2.269877 1.443096 0.000000 3.516764 1.803688 2.720130 2.918859 3.660893 0.000000 4.383184 2.369369 3.679440 3.235402 4.268306 1.096800 0.000000 3.960885 2.378701 2.902623 3.793499 4.402716 1.097384 1.809745 0.000000 3.346059 2.373063 2.830908 3.043939 3.466156 1.096407 1.816828 1.814374 0.000000 1.095519 3.484331 2.110383 3.284968 2.038793 4.484647 5.404180 4.836167 4.183446 0.000000 3.705093 1.535713 2.879576 2.718599 3.756272 2.589841 2.737914 2.812955 3.525367 4.734096 0.000000 3.811418 2.098971 3.186531 2.836624 3.782670 3.524190 3.686577 3.783891 4.365212 4.767482 1.026214 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:-1.7366,.4535,-.4925;.5465,-.1539,-.0533;-.5943,.7381,-1.0117;-.5363,-.872,.936;-1.823,-.3313,.5691;1.501,1.2,.6603;2.2322,.7518,1.3438;1.9999,1.7259,-.1636;.7959,1.8533,1.1877;-2.6982,.8203,-.8678;1.6581,-1.0214,-.6618;1.2316,-1.8732,-1.0435; 4.3051558 2.0878200 1.9481766 1 2 3 4 5 6 7 8 9 10 11 12 6 16 7 7 8 6 1 1 1 1 7 1 -0.000359306 -0.000914894 0.001772006 -0.007119493 -0.013358747 -0.002600716 -0.001052237 0.002266375 -0.000631300 -0.008795590 0.001971217 0.004264658 -0.006060402 0.002658244 0.002193552 0.008308313 -0.010470143 -0.007974594 0.000506255 0.000049910 -0.000930678 0.000614075 -0.001025478 0.000284486 -0.003087259 -0.003536281 -0.001720485 -0.000066830 -0.000052878 -0.000133452 0.020913458 0.018752633 0.002487901 -0.003800983 0.003660041 0.002988623 0.020913458 0.006447649 8 -716.347293302 PT687.100S 2025-08-14T12:36:39.000 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 0.242385 0.511212 -0.338710 -0.277510 -0.202467 -0.002111 0.083576 0.086671 0.065293 0.060975 -0.357152 0.127837 -0.00000 -89.04524 -19.22911 -14.35630 -14.35001 -14.31674 -10.31334 -10.23587 -8.11710 -6.08548 -6.08375 -6.08280 -1.14430 -0.99357 -0.91180 -0.83341 -0.76383 -0.64885 -0.64081 -0.55905 -0.51395 -0.50269 -0.46146 -0.44818 -0.43980 -0.42724 -0.36588 -0.33640 -0.31903 -0.31100 -0.27521 -0.23557 -0.02573 0.00812 0.03591 0.05838 0.06763 0.07482 0.08751 0.09482 0.11207 0.12420 0.17572 0.21599 0.28565 0.37477 0.38140 0.38737 0.44336 0.46184 0.48023 0.52171 0.55630 0.56787 0.59944 0.61631 0.61790 0.62455 0.63604 0.66700 0.67726 0.68666 0.70088 0.73688 0.77033 0.78967 0.79508 0.82891 0.83908 0.89406 0.91361 0.94891 0.98407 0.99479 1.01793 1.03009 1.05362 1.10546 1.11671 1.13346 1.20994 1.28845 1.31181 1.33772 1.41902 1.43710 1.47451 1.49869 1.54292 1.61517 1.64342 1.70521 1.72557 1.74756 1.82301 1.92667 1.93613 1.94597 1.99601 2.03379 2.05137 2.07447 2.14146 2.18662 2.24709 2.33307 2.35892 2.38253 2.39821 2.41622 2.43789 2.51616 2.56387 2.61887 2.65632 2.67254 2.72297 2.76322 2.84069 2.85312 2.86840 2.88599 2.97226 3.06844 3.17428 3.22397 3.39467 3.56847 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 0.244224 0.509757 -0.336159 -0.270738 -0.199182 0.001205 0.081608 0.084383 0.053658 0.062511 -0.350491 0.119224 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5506 2.1623 -0.2944 2.2506 -46.1710 -46.6322 -51.1001 0.3836 5.4347 5.2633 1.7968 1.3356 -3.1323 0.3836 5.4347 5.2633 -23.8289 -4.1628 2.5531 2.5085 13.7075 -1.5044 1.1207 -1.2104 -3.1146 -0.3855 -507.8506 -215.7140 -188.8811 1.9506 30.3229 -3.9492 16.1200 0.4282 10.8176 -119.0770 -112.6135 -66.5502 -4.5622 -4.4844 -1.1732 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -716.3472933 3.812E-9 9.066E-6 1.355476,1.0474477,-2.4029237,0.316269,4.1297361,3.7826356 C01[X(C2H5N3O1S1)] -0.1958542 0.854666 -0.1233859 -0.000006949 0.000002882 0.000002144 0.000034296 -0.000011183 0.000013528 -0.000006561 -0.000001225 0.000003599 0.000004269 -0.000006859 -0.000018671 -0.000014273 0.000012909 0.000000129 0.000000982 -0.000009329 0.000001296 -0.000002539 0.000003726 0.000000113 -0.000005825 0.000006012 -0.000001045 0.000001621 0.000010253 0.000001647 -0.000001721 0.000001552 -0.000000531 -0.000009378 0.000001671 -0.000005342 0.000006078 -0.000010408 0.000003133 114.10589999999999 AuxInfo=1/0/N:1;6;3;4;11;5;2;7;8;9;10;12/rA:12nC0S0N0N0O0C0H0H0H0H0N0H0/rB:;;;;;;;;;;;/rC:-1.7679,.4751,-.4858;.4999,-.184,-.0424;-.6194,.727,-1.0082;-.5995,-.8665,.9539;-1.8728,-.2978,.5828;1.4877,1.1525,.6586;2.2083,.6927,1.3458;1.9988,1.6586,-.1702;.7992,1.8276,1.1805;-2.7206,.8619,-.864;1.5895,-1.0839,-.6435;1.1421,-1.9283,-1.0174; 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:-1.7679,.4751,-.4858;.4999,-.184,-.0424;-.6194,.727,-1.0082;-.5995,-.8665,.9539;-1.8728,-.2978,.5828;1.4877,1.1525,.6586;2.2083,.6927,1.3458;1.9988,1.6586,-.1702;.7992,1.8276,1.1805;-2.7206,.8619,-.864;1.5896,-1.0839,-.6435;1.1421,-1.9283,-1.0174; 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 5 10 3 4 6 11 5 7 8 9 12 1.2866 1.323 1.0955 1.7366 1.6331 1.8037 1.5357 1.4431 1.0968 1.0974 1.0964 1.0262 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 5 3 3 3 4 4 6 1 2 1 2 2 2 7 7 8 2 1 1 1 2 2 2 2 2 2 3 4 5 6 6 6 6 6 6 11 5 10 10 4 6 11 6 11 11 2 5 4 7 8 9 8 9 9 12 120.8711 124.5376 114.5913 97.157 100.3921 123.1632 116.1842 118.1373 101.406 104.2909 105.8098 111.5912 107.013 107.6561 107.298 111.1348 111.8672 111.5937 108.3855 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 10 3 10 4 6 11 3 6 11 3 3 3 4 4 4 11 11 11 3 4 6 2 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 3 3 5 5 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 11 11 11 5 2 2 4 4 1 1 1 5 5 5 7 8 9 7 8 9 7 8 9 12 12 12 1 2.0029 -177.9894 -5.149 174.844 1.4417 -116.9285 131.9701 -3.9084 101.419 -137.7256 176.8371 -63.6187 56.6223 73.4618 -166.994 -46.7531 -55.9808 63.5635 -176.1956 -73.5834 47.631 175.828 5.5145 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00129 0.00926 0.01330 0.02736 0.03859 0.04136 0.04342 0.05365 0.06620 0.07938 0.10792 0.11301 0.11769 0.12349 0.13386 0.14320 0.14711 0.17053 0.21522 0.22270 0.29536 0.34294 0.35127 0.35270 0.35345 0.36558 0.40983 0.43864 0.51124 0.63571 Angle between quadratic step and forces= 68.79 degrees. 1 2 0.00048778 0.00000015 0.00000015 0.00000003 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 2.43132 2.50005 2.07023 3.28171 3.08607 3.40848 2.90208 2.72706 2.07265 2.07375 2.07191 1.93926 2.10960 2.17359 2.00000 1.69571 1.75217 2.14960 2.02780 2.06189 1.76987 1.82022 1.84673 1.94763 1.86773 1.87895 1.87270 1.93967 1.95245 1.94768 1.89168 0.03496 -3.10650 -0.08987 3.05160 0.02516 -2.04079 2.30331 -0.06821 1.77009 -2.40377 3.08639 -1.11035 0.98824 1.28215 -2.91459 -0.81599 -0.97705 1.10939 -3.07519 -1.28427 0.83132 3.06878 0.09625 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00002 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00002 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00001 0.00018 -0.00007 0.00006 -0.00002 0.00007 -0.00002 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00005 -0.00029 0.00015 0.00033 -0.00016 0.00005 -0.00000 0.00004 -0.00005 0.00014 -0.00009 0.00003 0.00007 0.00002 -0.00016 0.00008 -0.00019 -0.00025 -0.00025 -0.00020 0.00048 0.00022 0.00031 -0.00060 -0.00087 -0.00064 0.00072 0.00083 0.00061 0.00084 0.00095 0.00073 0.00079 0.00090 0.00068 -0.00041 -0.00052 -0.00016 0.00058 -0.00003 0.00003 0.00001 0.00018 -0.00007 0.00006 -0.00002 0.00007 -0.00002 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00005 -0.00029 0.00015 0.00033 -0.00016 0.00005 -0.00000 0.00004 -0.00005 0.00014 -0.00009 0.00003 0.00007 0.00002 -0.00016 0.00008 -0.00019 -0.00025 -0.00025 -0.00020 0.00048 0.00022 0.00031 -0.00060 -0.00087 -0.00064 0.00072 0.00083 0.00061 0.00084 0.00095 0.00073 0.00079 0.00090 0.00068 -0.00041 -0.00052 -0.00016 0.00058 2.43129 2.50008 2.07024 3.28189 3.08600 3.40853 2.90206 2.72713 2.07264 2.07376 2.07193 1.93927 2.10961 2.17360 1.99998 1.69566 1.75189 2.14975 2.02813 2.06172 1.76992 1.82022 1.84677 1.94758 1.86787 1.87887 1.87273 1.93974 1.95247 1.94752 1.89176 0.03476 -3.10675 -0.09012 3.05140 0.02564 -2.04057 2.30362 -0.06881 1.76922 -2.40441 3.08711 -1.10952 0.98885 1.28299 -2.91364 -0.81527 -0.97626 1.11030 -3.07451 -1.28469 0.83079 3.06862 0.09683 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000006 0.001682 0.000488 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.522347e-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 5 10 3 4 6 11 5 7 8 9 12 1.2866 1.323 1.0955 1.7366 1.6331 1.8037 1.5357 1.4431 1.0968 1.0974 1.0964 1.0262 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 5 3 3 3 4 4 6 1 2 1 2 2 2 7 7 8 2 1 1 1 2 2 2 2 2 2 3 4 5 6 6 6 6 6 6 11 5 10 10 4 6 11 6 11 11 2 5 4 7 8 9 8 9 9 12 120.8711 124.5376 114.5913 97.157 100.3921 123.1632 116.1842 118.1373 101.406 104.2909 105.8098 111.5912 107.013 107.6561 107.298 111.1348 111.8672 111.5937 108.3855 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 10 3 10 4 6 11 3 6 11 3 3 3 4 4 4 11 11 11 3 4 6 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 5 5 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 11 11 11 2 2 4 4 1 1 1 5 5 5 7 8 9 7 8 9 7 8 9 12 12 12 2.0029 -177.9894 -5.149 174.844 1.4417 -116.9285 131.9701 -3.9084 101.419 -137.7256 176.8371 -63.6187 56.6223 73.4618 -166.994 -46.7531 -55.9808 63.5635 -176.1956 -73.5834 47.631 175.828 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 31 407.2340450543 12 12 12 1.00e+00 60 F 0.000000 2.402954 0.000000 1.286599 1.736604 0.000000 2.288637 1.633078 2.527728 0.000000 1.322970 2.456340 2.269877 1.443096 0.000000 3.516764 1.803688 2.720130 2.918859 3.660893 0.000000 4.383184 2.369369 3.679440 3.235402 4.268306 1.096800 0.000000 3.960885 2.378701 2.902623 3.793499 4.402716 1.097384 1.809745 0.000000 3.346059 2.373063 2.830908 3.043939 3.466156 1.096407 1.816828 1.814374 0.000000 1.095519 3.484331 2.110383 3.284968 2.038793 4.484647 5.404180 4.836167 4.183446 0.000000 3.705093 1.535713 2.879576 2.718599 3.756272 2.589841 2.737914 2.812955 3.525367 4.734096 0.000000 3.811418 2.098971 3.186531 2.836624 3.782670 3.524190 3.686577 3.783891 4.365212 4.767482 1.026214 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:-1.7366,.4535,-.4925;.5465,-.1539,-.0533;-.5943,.7381,-1.0117;-.5363,-.872,.936;-1.823,-.3313,.5691;1.501,1.2,.6603;2.2322,.7518,1.3438;1.9999,1.7259,-.1636;.7959,1.8533,1.1877;-2.6982,.8203,-.8678;1.6581,-1.0214,-.6618;1.2316,-1.8732,-1.0435; 4.3051558 2.0878200 1.9481766 1 -716.347293302 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= 8.29D+01 3.59D+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= 2.27D+01 8.21D-01. 36 vectors produced by pass 2 Test12= 7.63D-15 2.56D-09 XBig12= 2.34D-01 7.26D-02. 36 vectors produced by pass 3 Test12= 7.63D-15 2.56D-09 XBig12= 9.85D-04 4.75D-03. 36 vectors produced by pass 4 Test12= 7.63D-15 2.56D-09 XBig12= 3.13D-06 3.69D-04. 29 vectors produced by pass 5 Test12= 7.63D-15 2.56D-09 XBig12= 3.70D-09 1.05D-05. 9 vectors produced by pass 6 Test12= 7.63D-15 2.56D-09 XBig12= 2.83D-12 2.90D-07. 3 vectors produced by pass 7 Test12= 7.63D-15 2.56D-09 XBig12= 2.30D-15 8.15D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 221 with 39 vectors. Isotropic polarizability for W= 0.000000 59.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT425.200S 2025-08-14T12:36:52.000 -89.04524 -19.22911 -14.35630 -14.35001 -14.31674 -10.31334 -10.23587 -8.11710 -6.08548 -6.08375 -6.08280 -1.14430 -0.99357 -0.91180 -0.83341 -0.76383 -0.64885 -0.64081 -0.55905 -0.51395 -0.50269 -0.46146 -0.44818 -0.43980 -0.42724 -0.36588 -0.33640 -0.31903 -0.31100 -0.27521 -0.23557 -0.02573 0.00812 0.03591 0.05838 0.06763 0.07482 0.08751 0.09482 0.11207 0.12420 0.17572 0.21599 0.28565 0.37477 0.38140 0.38737 0.44336 0.46184 0.48023 0.52171 0.55630 0.56787 0.59944 0.61631 0.61790 0.62455 0.63604 0.66700 0.67726 0.68666 0.70088 0.73688 0.77033 0.78967 0.79508 0.82891 0.83908 0.89406 0.91361 0.94891 0.98407 0.99479 1.01793 1.03009 1.05362 1.10546 1.11671 1.13346 1.20994 1.28845 1.31181 1.33772 1.41902 1.43710 1.47451 1.49869 1.54292 1.61517 1.64342 1.70521 1.72557 1.74756 1.82301 1.92667 1.93613 1.94597 1.99601 2.03379 2.05137 2.07447 2.14146 2.18662 2.24709 2.33307 2.35892 2.38253 2.39821 2.41622 2.43789 2.51616 2.56387 2.61887 2.65632 2.67254 2.72297 2.76322 2.84069 2.85312 2.86840 2.88599 2.97226 3.06844 3.17428 3.22397 3.39467 3.56847 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 0.244224 0.509757 -0.336159 -0.270738 -0.199182 0.001205 0.081608 0.084383 0.053658 0.062511 -0.350492 0.119224 -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 0.306735 0.509757 -0.336159 -0.270738 -0.199182 0.220855 -0.231268 0.00000 77.418 -3.754 54.734 -0.218 -0.251 47.369 130.283 -7.668 89.371 -13.847 -12.040 85.595 -2.1415 -0.0042 -0.0030 -0.0025 2.6925 4.8632 148.9358 161.0296 193.7413 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 148.9358 161.0295 193.7413 325.3609 337.1192 392.0615 532.3937 567.2094 604.2683 618.2436 734.8109 769.0687 864.2444 914.7471 928.4204 934.3225 966.1036 1085.9744 1175.5047 1204.7596 1293.3300 1309.6902 1421.8376 1424.6442 1611.6913 3067.3491 3195.6510 3197.5373 3201.0299 3491.9956 2.3050 1.7678 2.6873 3.9969 4.1063 4.7875 3.4694 5.7928 2.4344 1.8684 6.7955 8.9868 9.0566 1.8287 3.1709 1.4445 1.4315 1.7912 2.8686 3.4556 1.4608 1.2095 1.0506 1.0472 8.1193 1.0276 1.1096 1.0970 1.1104 1.0741 0.0301 0.0270 0.0594 0.2493 0.2750 0.4336 0.5794 1.0981 0.5237 0.4208 2.1618 3.1317 3.9856 0.9016 1.6103 0.7429 0.7872 1.2446 2.3355 2.9551 1.4396 1.2223 1.2514 1.2523 12.4261 5.6962 6.6762 6.6084 6.7034 7.7168 1.1135 0.7947 0.9021 0.3428 0.3331 32.9864 29.4612 24.6147 93.2403 11.2200 48.7511 52.2895 17.8678 2.8722 10.6454 17.7824 9.5712 245.1522 52.5017 62.8503 10.3134 5.6437 9.1563 6.7487 166.1879 0.6760 0.8507 1.7838 0.5971 25.7930 -0.03 -0.10 -0.06 -0.00 0.05 0.01 -0.01 0.03 0.03 0.02 0.14 0.12 -0.02 -0.10 -0.07 0.12 -0.06 0.04 -0.23 -0.16 0.36 0.55 -0.36 0.11 0.14 0.23 -0.29 -0.04 -0.22 -0.15 -0.08 0.02 -0.08 -0.13 0.03 -0.05 -0.01 -0.04 -0.04 0.00 0.02 0.05 0.02 0.07 0.07 -0.02 0.03 0.03 -0.04 -0.09 -0.09 0.11 0.02 -0.07 0.49 0.01 -0.48 -0.36 0.25 -0.20 0.23 -0.19 0.35 -0.00 -0.09 -0.11 -0.05 -0.03 0.01 -0.11 -0.00 0.02 0.02 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