Gaussian 16 GINC-GARGANTILLA ALCAMI Optimization rimsulfuron CONF21 gas EM64L-G16RevC.01 9-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 45 112 112 734 (5D, 7F) 6-311+G(d,p) 129 129 C1[X(C14H17N5O7S2)] C1[X(C14H17N5O7S2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 414.3090999999998 0 1 AuxInfo=1/0/N:15;16;17;18;19;20;21;22;23;24;25;26;27;28;10;11;12;13;14;3;4;5;6;7;8;9;1;2;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0S0O0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8923,1.7579,-1.2809;-.489,1.0419,-1.0277;-5.218,2.165,-.8365;-2.9912,2.7329,-1.8621;-1.0765,.637,-2.2775;.1777,2.3085,-.8525;-.7099,-1.9052,-.6803;5.3982,-3.5061,1.8016;4.6069,.9967,.9881;-1.1452,.499,1.4407;.6518,-.0815,-.5834;1.4022,-2.1804,.0683;3.3963,-2.8453,.9318;3.0016,-.5557,.5209;-3.0737,1.0828,.1755;-4.1129,.3438,-2.3683;-1.7072,.8533,.3079;-3.8647,.8924,1.2996;-4.4844,.827,-3.7603;-3.2765,.4922,2.4861;-1.9038,.3207,2.5097;.3581,-1.4102,-.424;2.6532,-1.832,.5219;4.6052,-2.5384,1.3783;4.2171,-.2631,.9712;5.0915,-1.2365,1.426;4.9223,-4.8418,1.7562;3.7172,1.9975,.5094;-4.9038,-.2542,-1.9145;-3.1912,-.2327,-2.3791;-4.9292,1.0738,1.2417;-3.6764,1.4085,-4.1983;-5.3902,1.4314,-3.7531;-4.6628,-.0367,-4.3989;-3.869,.3329,3.3757;1.5264,.2612,-.1733;-1.3906,.0319,3.4188;1.1874,-3.1636,.1377;6.0798,-1.0014,1.7897;4.6854,-5.153,.7385;4.0359,-4.977,2.3766;5.7322,-5.4542,2.1433;2.7952,2.0378,1.0909;3.4663,1.8511,-.5418;4.2484,2.9386,.6193; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6479653/Gau-857465.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6479653/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 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=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 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 Optimization rimsulfuron CONF21 gas 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 32 32 16 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 1 2 2 2 2 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 16 18 18 19 19 19 20 20 21 24 25 26 27 27 27 28 28 28 3 4 15 16 5 6 11 17 22 24 27 25 28 17 21 22 36 22 23 38 23 24 23 25 17 18 19 29 30 20 31 32 33 34 21 35 37 26 26 39 40 41 42 43 44 45 1.4563 1.4493 1.8019 1.7974 1.4391 1.442 1.6616 1.8176 1.2047 1.3208 1.4187 1.3189 1.422 1.3132 1.3229 1.37 1.0249 1.3877 1.3756 1.0088 1.3218 1.3248 1.323 1.3289 1.392 1.3877 1.5196 1.0904 1.0873 1.3834 1.0815 1.0877 1.0889 1.0889 1.3836 1.0806 1.0832 1.3906 1.3852 1.079 1.0903 1.0903 1.0867 1.0908 1.0907 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 3 3 3 4 4 15 5 5 5 6 6 11 24 25 17 2 2 22 22 22 23 23 23 1 1 17 1 1 1 19 19 29 2 2 10 15 15 20 16 16 16 32 32 33 18 18 21 10 10 20 7 7 11 12 12 13 8 8 13 9 9 14 24 24 25 8 8 8 40 40 41 9 9 9 43 43 44 1 1 1 1 1 1 2 2 2 2 2 2 8 9 10 11 11 11 12 12 12 13 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 4 15 16 15 16 16 6 11 17 11 17 17 27 28 21 22 36 36 23 38 38 24 25 17 18 18 19 29 30 29 30 30 10 15 15 20 31 31 32 33 34 33 34 34 21 35 35 20 37 37 11 12 12 13 14 14 13 26 26 14 26 26 25 39 39 40 41 42 41 42 42 43 44 45 44 45 45 120.0202 105.7629 107.0242 107.081 111.2842 104.4779 122.7772 108.8035 109.5971 104.1176 108.1618 101.1559 118.5657 118.8872 119.2045 122.655 117.8276 117.4291 131.3502 113.8989 114.6998 116.095 116.9376 125.7791 116.5638 117.3804 109.5153 105.5904 108.6081 112.2251 111.5165 109.1601 112.0267 124.8157 123.1415 119.4791 119.6514 120.8622 110.9331 111.9511 108.9705 108.8963 108.036 107.9312 118.1833 121.0366 120.7726 122.5823 116.2589 121.1586 124.3206 120.9571 114.7223 114.7923 118.9203 126.2861 119.0867 117.7073 123.2061 119.0114 118.7174 122.2712 115.2037 122.4012 122.395 111.8082 111.7932 105.6162 108.6027 109.4841 109.4782 112.0504 111.9526 105.6525 108.9185 109.1132 109.0478 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 3 3 4 4 16 16 3 3 3 4 4 4 15 15 15 5 5 6 6 17 17 5 5 6 6 11 11 27 27 24 24 24 28 28 25 25 25 21 21 17 17 2 2 36 36 23 23 38 38 22 22 38 38 24 24 23 23 25 25 23 23 1 1 18 18 1 1 17 17 1 1 1 29 29 29 30 30 30 15 15 31 31 18 18 35 35 8 8 13 13 9 9 14 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 8 8 8 8 8 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 20 20 20 20 24 24 24 24 25 25 25 25 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 11 11 11 11 11 11 17 17 17 17 17 17 24 24 27 27 27 25 25 28 28 28 17 17 21 21 22 22 22 22 22 22 22 22 23 23 23 23 23 23 24 24 23 23 25 25 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 26 26 26 26 26 26 26 26 17 18 17 18 17 18 19 29 30 19 29 30 19 29 30 22 36 22 36 22 36 10 15 10 15 10 15 13 26 40 41 42 14 26 43 44 45 2 15 20 37 7 12 7 12 7 11 7 11 13 14 13 14 12 14 8 26 12 13 9 26 2 10 2 10 20 31 20 31 32 33 34 32 33 34 32 33 34 21 35 21 35 10 37 10 37 25 39 25 39 24 39 24 39 -164.378 9.3941 -35.2852 138.487 82.8492 -103.3787 81.7243 -39.308 -156.2757 -51.1831 -172.2154 70.8169 -166.4067 72.561 -44.4067 -57.0687 139.7995 170.4503 7.3186 58.2901 -104.8417 145.7782 -35.6482 -78.0363 100.5373 31.0104 -150.416 0.2199 -179.766 60.7763 -61.2312 179.7802 -0.6849 179.3715 61.348 -61.364 -179.9421 -179.9559 1.4426 0.039 -179.8235 5.6647 -174.3333 168.8595 -11.1384 -174.3495 5.6485 2.8646 -177.1373 179.5716 -0.0442 2.3751 -177.2407 -179.7948 -0.212 -179.9393 0.0457 179.7962 0.2289 179.9808 -0.0778 -6.2031 172.2177 -179.9298 -1.509 -174.1981 4.8304 0.1138 179.1424 63.8812 -57.9902 -177.301 -179.1927 58.936 -60.3749 -56.3592 -178.2306 62.4586 1.2231 -179.7642 -177.7934 1.2193 -1.3595 178.4965 179.6251 -0.5189 -179.9356 0.1585 0.0792 -179.8268 179.8795 -0.2145 -0.0621 179.8439 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 762 A 734 A 1172 762 3226.3866822626 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 734 RedAO= T EigKep= 1.07D-06 NBF= 734 NBsUse= 733 1.00D-06 EigRej= 7.94D-07 NBFU= 733 Berny optimization. local minimum Step number 17 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00330 0.00495 0.00572 0.00725 0.00822 0.01387 0.01445 0.01490 0.01646 0.01784 0.01911 0.01950 0.02033 0.02248 0.02284 0.02285 0.02305 0.02341 0.02401 0.02438 0.02449 0.02484 0.02585 0.02622 0.02707 0.02727 0.02742 0.03893 0.04026 0.04719 0.05598 0.05709 0.05925 0.06598 0.07978 0.08366 0.08993 0.10163 0.10216 0.10769 0.10776 0.11211 0.11855 0.12273 0.13835 0.14099 0.14960 0.15182 0.15912 0.15959 0.15992 0.15999 0.16000 0.16000 0.16002 0.16003 0.16005 0.16014 0.16046 0.16074 0.16238 0.18034 0.19676 0.21632 0.22118 0.22522 0.23020 0.23411 0.23496 0.23658 0.24498 0.24625 0.24894 0.24997 0.25001 0.25007 0.25091 0.25243 0.25346 0.25714 0.26100 0.26943 0.27734 0.31061 0.32949 0.34538 0.34729 0.34747 0.34772 0.34776 0.34938 0.34955 0.35079 0.35187 0.35240 0.35383 0.35634 0.35816 0.35925 0.36118 0.38293 0.40597 0.41736 0.42482 0.43437 0.44249 0.45345 0.45912 0.46168 0.46880 0.47168 0.48236 0.49185 0.51233 0.56296 0.58311 0.59353 0.60025 0.61112 0.61127 0.62003 0.62903 0.80240 0.88173 0.89919 0.95259 0.98879 1.01614 1.03008 -2.76079119e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 2.78205 2.76350 3.48363 3.46383 2.73716 2.74873 3.20198 3.49357 2.29893 2.52674 2.71931 2.51960 2.72951 2.49935 2.52070 2.61045 1.94529 2.63855 2.62963 1.91021 2.51744 2.52691 2.51801 2.53165 2.64191 2.63631 2.87900 2.06137 2.05728 2.62605 2.04724 2.05832 2.06313 2.06506 2.62873 2.04637 2.05032 2.63683 2.62772 2.03867 2.06230 2.06244 2.05585 2.06204 2.06223 2.05465 2.08573 1.82876 1.87534 1.87264 1.95086 1.83035 2.12870 1.89999 1.93020 1.81105 1.89779 1.75609 2.06556 2.06616 2.07334 2.12427 2.01414 2.01272 2.28629 1.98131 2.00643 2.01625 2.03604 2.22547 2.01513 2.04100 1.92476 1.80425 1.87113 1.97626 1.95784 1.92077 1.91665 2.20623 2.16017 2.08856 2.07092 2.12367 1.92416 1.95125 1.89374 1.90362 1.89899 1.89111 2.06681 2.11082 2.10555 2.13645 2.02832 2.11841 2.17314 2.10646 2.00356 2.00433 2.06729 2.21149 2.08021 2.04941 2.15356 2.07671 2.07303 2.13345 2.01546 2.13297 2.13475 1.93316 1.93324 1.83090 1.90777 1.92910 1.92893 1.93911 1.93388 1.83038 1.91242 1.92525 1.92167 -3.07901 -0.00022 -0.84507 2.23372 1.23174 -1.97266 1.77916 -0.33861 -2.36789 -0.54140 -2.65918 1.59472 -2.56479 1.60062 -0.42867 -1.13267 2.56380 2.85932 0.27260 0.89615 -1.69056 2.85055 -0.27422 -1.05136 2.10705 0.84434 -2.28044 0.00820 -3.13664 1.05342 -1.06647 3.13515 0.00584 -3.13352 1.03810 -1.09219 3.11803 -3.12786 -0.00254 0.00844 -3.13750 0.29102 -2.85773 2.87815 -0.27060 -2.91721 0.23124 0.06947 -3.06526 3.05654 -0.07254 0.07164 -3.05745 -3.12428 0.00360 -3.13743 0.00762 3.11218 -0.01526 -3.12321 0.01607 -0.08774 3.07289 3.11746 -0.00510 -3.07874 0.05371 0.00698 3.13943 1.06249 -1.05817 3.14048 3.07447 0.95381 -1.13072 -1.02177 3.14076 1.05622 -0.00168 3.14068 -3.13384 0.00851 -0.00634 3.13982 3.13449 -0.00253 3.13875 -0.00361 -0.00624 3.13457 3.13304 -0.00777 -0.00625 3.13612 -0.00001 -0.00004 -0.00000 -0.00001 0.00000 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-0.00001 -0.00002 -0.00002 -0.00000 -0.00005 0.00000 0.00006 0.00016 0.00008 -0.00003 -0.00011 0.00014 0.00021 -0.00009 -0.00002 -0.00021 -0.00030 0.00002 -0.00007 -0.00007 0.00003 0.00001 0.00003 0.00003 -0.00007 0.00008 0.00007 0.00004 0.00010 0.00002 0.00008 -0.00007 -0.00000 -0.00005 0.00001 0.00008 0.00009 0.00008 0.00007 0.00008 0.00007 0.00008 0.00009 0.00008 0.00001 0.00001 -0.00006 -0.00005 0.00002 -0.00004 0.00001 -0.00005 -0.00001 -0.00002 -0.00003 -0.00004 -0.00004 -0.00003 -0.00002 -0.00002 -0.00000 -0.00003 0.00003 0.00003 0.00001 -0.00000 -0.00004 0.00003 -0.00001 -0.00001 0.00003 -0.00001 0.00003 0.00001 -0.00000 0.00001 0.00002 0.00003 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00002 -0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00003 -0.00001 -0.00002 -0.00002 -0.00003 -0.00003 0.00001 0.00001 -0.00002 0.00002 -0.00000 0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00002 -0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00002 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00002 -0.00000 -0.00002 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00008 0.00006 0.00009 0.00007 0.00007 0.00005 -0.00011 -0.00013 -0.00010 -0.00010 -0.00011 -0.00008 -0.00010 -0.00012 -0.00009 0.00008 0.00008 0.00006 0.00006 0.00008 0.00008 0.00002 0.00013 0.00002 0.00014 0.00000 0.00012 0.00001 -0.00001 0.00002 0.00001 0.00002 0.00011 0.00013 -0.00011 -0.00012 -0.00011 0.00010 -0.00001 0.00002 0.00006 -0.00004 -0.00004 -0.00003 -0.00003 0.00046 0.00046 -0.00022 -0.00022 -0.00050 -0.00061 0.00019 0.00007 -0.00008 0.00004 -0.00000 0.00001 0.00005 -0.00008 0.00008 0.00006 -0.00013 -0.00000 -0.00011 0.00002 -0.00002 -0.00002 -0.00003 -0.00004 0.00000 -0.00001 -0.00002 -0.00000 -0.00001 -0.00002 -0.00002 -0.00002 -0.00004 0.00004 0.00007 0.00005 0.00008 -0.00004 -0.00007 -0.00007 -0.00011 -0.00001 -0.00002 -0.00002 -0.00003 -0.00003 -0.00002 -0.00001 -0.00000 2.78204 2.76346 3.48365 3.46386 2.73717 2.74873 3.20194 3.49360 2.29893 2.52674 2.71934 2.51959 2.72954 2.49936 2.52070 2.61046 1.94531 2.63858 2.62964 1.91022 2.51744 2.52691 2.51801 2.53165 2.64191 2.63632 2.87899 2.06137 2.05728 2.62605 2.04724 2.05832 2.06313 2.06507 2.62873 2.04637 2.05032 2.63684 2.62773 2.03867 2.06229 2.06243 2.05585 2.06203 2.06223 2.05465 2.08573 1.82877 1.87534 1.87266 1.95085 1.83034 2.12871 1.90002 1.93020 1.81104 1.89778 1.75607 2.06557 2.06617 2.07335 2.12430 2.01414 2.01270 2.28627 1.98127 2.00640 2.01626 2.03605 2.22545 2.01515 2.04099 1.92478 1.80423 1.87113 1.97627 1.95784 1.92075 1.91663 2.20626 2.16017 2.08857 2.07092 2.12366 1.92417 1.95126 1.89374 1.90362 1.89897 1.89111 2.06680 2.11083 2.10555 2.13644 2.02832 2.11841 2.17316 2.10646 2.00354 2.00434 2.06729 2.21148 2.08022 2.04941 2.15355 2.07671 2.07303 2.13344 2.01547 2.13297 2.13474 1.93315 1.93323 1.83089 1.90778 1.92911 1.92894 1.93911 1.93386 1.83037 1.91243 1.92526 1.92167 -3.07894 -0.00016 -0.84499 2.23379 1.23181 -1.97260 1.77905 -0.33873 -2.36799 -0.54150 -2.65929 1.59464 -2.56490 1.60050 -0.42876 -1.13259 2.56388 2.85938 0.27266 0.89623 -1.69048 2.85057 -0.27409 -1.05134 2.10719 0.84434 -2.28032 0.00821 -3.13665 1.05344 -1.06646 3.13517 0.00596 -3.13339 1.03799 -1.09230 3.11792 -3.12775 -0.00255 0.00845 -3.13745 0.29098 -2.85777 2.87812 -0.27063 -2.91675 0.23170 0.06925 -3.06549 3.05604 -0.07316 0.07183 -3.05737 -3.12436 0.00364 -3.13744 0.00763 3.11223 -0.01533 -3.12314 0.01614 -0.08787 3.07289 3.11735 -0.00508 -3.07876 0.05369 0.00694 3.13939 1.06249 -1.05817 3.14047 3.07447 0.95381 -1.13074 -1.02179 3.14073 1.05618 -0.00163 3.14076 -3.13380 0.00859 -0.00637 3.13975 3.13442 -0.00264 3.13874 -0.00363 -0.00627 3.13454 3.13301 -0.00779 -0.00626 3.13612 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000004 0.001255 0.000368 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.340328e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 1 2 2 2 2 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 16 18 18 19 19 19 20 20 21 24 25 26 27 27 27 28 28 28 3 4 15 16 5 6 11 17 22 24 27 25 28 17 21 22 36 22 23 38 23 24 23 25 17 18 19 29 30 20 31 32 33 34 21 35 37 26 26 39 40 41 42 43 44 45 1.4722 1.4624 1.8435 1.833 1.4484 1.4546 1.6944 1.8487 1.2165 1.3371 1.439 1.3333 1.4444 1.3226 1.3339 1.3814 1.0294 1.3963 1.3915 1.0108 1.3322 1.3372 1.3325 1.3397 1.398 1.3951 1.5235 1.0908 1.0887 1.3896 1.0834 1.0892 1.0918 1.0928 1.3911 1.0829 1.085 1.3954 1.3905 1.0788 1.0913 1.0914 1.0879 1.0912 1.0913 1.0873 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 3 3 3 4 4 15 5 5 5 6 6 11 24 25 17 2 2 22 22 22 23 23 23 1 1 17 1 1 1 19 19 29 2 2 10 15 15 20 16 16 16 32 32 33 18 18 21 10 10 20 7 7 11 12 12 13 8 8 13 9 9 14 24 24 25 8 8 8 40 40 41 9 9 9 43 43 44 1 1 1 1 1 1 2 2 2 2 2 2 8 9 10 11 11 11 12 12 12 13 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 4 15 16 15 16 16 6 11 17 11 17 17 27 28 21 22 36 36 23 38 38 24 25 17 18 18 19 29 30 29 30 30 10 15 15 20 31 31 32 33 34 33 34 34 21 35 35 20 37 37 11 12 12 13 14 14 13 26 26 14 26 26 25 39 39 40 41 42 41 42 42 43 44 45 44 45 45 119.5037 104.7802 107.449 107.2943 111.7762 104.8714 121.9654 108.8615 110.5922 103.7657 108.7354 100.6165 118.3477 118.382 118.7939 121.7116 115.4019 115.3204 130.9946 113.5205 114.96 115.5224 116.6563 127.5102 115.4586 116.9405 110.2808 103.376 107.2076 113.2311 112.1759 110.0522 109.816 126.4079 123.7687 119.6659 118.6547 121.6772 110.2464 111.7984 108.5034 109.0696 108.8041 108.3524 118.4193 120.9413 120.6394 122.4093 116.2142 121.376 124.512 120.6914 114.7954 114.8397 118.447 126.7089 119.1874 117.4225 123.3898 118.9865 118.7757 122.2377 115.4775 122.2104 122.3121 110.7619 110.7666 104.9029 109.3071 110.5295 110.5195 111.1027 110.803 104.8728 109.5733 110.309 110.1034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 3 3 4 4 16 16 3 3 3 4 4 4 15 15 15 5 5 6 6 17 17 5 5 6 6 11 11 27 27 24 24 24 28 28 25 25 25 21 21 17 17 2 2 36 36 23 23 38 38 22 22 38 38 24 24 23 23 25 25 23 23 1 1 18 18 1 1 17 17 1 1 1 29 29 29 30 30 30 15 15 31 31 18 18 35 35 8 8 13 13 9 9 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 8 8 8 8 8 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 20 20 20 20 24 24 24 24 25 25 25 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 11 11 11 11 11 11 17 17 17 17 17 17 24 24 27 27 27 25 25 28 28 28 17 17 21 21 22 22 22 22 22 22 22 22 23 23 23 23 23 23 24 24 23 23 25 25 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 26 26 26 26 26 26 26 17 18 17 18 17 18 19 29 30 19 29 30 19 29 30 22 36 22 36 22 36 10 15 10 15 10 15 13 26 40 41 42 14 26 43 44 45 2 15 20 37 7 12 7 12 7 11 7 11 13 14 13 14 12 14 8 26 12 13 9 26 2 10 2 10 20 31 20 31 32 33 34 32 33 34 32 33 34 21 35 21 35 10 37 10 37 25 39 25 39 24 39 24 -176.4145 -0.0126 -48.4191 127.9828 70.5732 -113.0248 101.9386 -19.4008 -135.6703 -31.0201 -152.3596 91.371 -146.9519 91.7087 -24.5608 -64.8973 146.8949 163.8267 15.619 51.3458 -96.862 163.3245 -15.7119 -60.2385 120.7251 48.377 -130.6593 0.4701 -179.7164 60.3566 -61.1042 179.631 0.3349 -179.5377 59.4789 -62.5779 178.6499 -179.2129 -0.1458 0.4833 -179.7657 16.6744 -163.7357 164.906 -15.504 -167.1438 13.2491 3.9804 -175.6267 175.127 -4.1564 4.1046 -175.1788 -179.0078 0.2063 -179.7618 0.4366 178.3148 -0.8741 -178.9469 0.921 -5.0269 176.0637 178.6173 -0.2921 -176.399 3.0772 0.3998 179.8761 60.8762 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0558611304 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 414.3090999999998 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2.478159 9.289408 8.098891 4.227580 3.702379 4.696604 6.986308 6.197633 2.791556 1.088668 3.106661 3.848464 2.181358 4.830280 4.949324 3.403577 5.937746 8.168981 7.519171 8.476486 9.343542 7.449000 1.785912 0.000000 2.800339 5.036324 2.298939 3.916391 5.262151 5.867056 5.135797 10.624417 9.212458 3.852173 5.908103 6.765676 8.604996 7.752131 2.137609 3.962171 3.364363 1.083351 5.296416 2.164697 3.386743 5.757750 7.669303 9.574495 8.823104 9.736327 10.770756 8.543530 3.783710 4.200842 0.000000 2.953028 3.958571 4.032995 2.693748 2.584244 4.917335 4.639105 11.121294 9.222299 5.872651 5.012870 6.587715 8.841106 7.655367 4.259068 2.157767 4.581698 5.486320 1.089215 6.646294 6.766415 5.244910 7.676950 9.922423 8.901638 10.021820 11.313387 8.298544 3.086319 2.515500 5.683471 0.000000 2.974814 5.330540 3.396696 3.133729 4.106789 6.364924 5.537455 12.310615 10.705168 6.736284 6.388451 7.710336 10.004855 9.025989 4.670055 2.179060 5.436981 5.591260 1.091761 6.909960 7.365227 6.388187 8.912878 11.163681 10.311205 11.375952 12.370881 9.818551 2.534230 3.092353 5.446392 1.776336 0.000000 3.724494 5.015075 4.461161 4.063051 3.698426 6.218725 4.571467 11.203270 10.032142 6.637545 5.652050 6.659843 8.916459 8.183318 4.970194 2.138212 5.421602 6.003110 1.092785 7.164939 7.400708 5.452424 7.915237 10.119787 9.494994 10.454330 11.169925 9.304382 2.546820 2.503173 6.068563 1.774232 1.771276 0.000000 4.903466 5.631276 4.776927 5.810781 6.407160 6.194346 5.605357 9.417445 8.258746 3.361384 6.047427 6.454865 7.742765 7.058861 3.396646 5.911541 3.798937 2.156670 7.352196 1.082894 2.154787 5.861425 7.006849 8.491374 7.875354 8.603880 9.642225 7.840042 5.819246 5.749327 2.515351 7.602089 7.713210 8.031366 0.000000 5.732144 2.329625 7.022455 5.788341 3.414799 2.547762 3.158581 5.777956 3.398218 3.067187 1.029405 2.448282 3.798400 1.817940 4.602690 5.660556 3.271649 5.510687 6.385768 5.379368 4.264934 2.045543 2.473524 4.450531 2.980549 4.194311 6.462868 2.897277 6.396290 4.714983 6.532156 5.946159 7.364343 6.663194 6.333988 0.000000 5.665864 4.656885 6.156538 6.250515 5.852448 4.909593 4.947742 7.356602 5.855576 2.057927 4.634716 4.967324 5.848000 4.929066 3.826288 6.463062 3.248217 3.386211 7.807527 2.164223 1.084984 4.669342 5.103144 6.369890 5.543834 6.278148 7.841003 5.573346 6.696880 5.927694 4.308867 7.787873 8.435972 8.405635 2.507846 4.554267 0.000000 6.700666 4.699542 7.659434 7.408011 5.167389 5.664394 2.424510 4.599672 5.493389 4.608396 3.226323 1.010842 2.396830 3.220023 5.632773 5.941062 4.830700 6.146190 6.894001 5.958092 5.203268 2.024319 2.036011 3.727899 4.307085 4.574780 4.468186 5.791790 6.186079 4.886749 6.958128 6.946969 7.910333 6.765445 6.653341 3.448017 5.394521 0.000000 10.637535 7.416923 11.755184 10.817190 8.529464 7.200707 7.304376 2.600676 2.621656 6.967489 6.028402 5.149105 3.382583 3.372522 9.170605 10.543031 7.862366 9.595695 11.379946 8.837958 7.504174 6.172415 3.758150 2.171551 2.168214 1.078819 4.035967 4.060907 11.082325 9.522016 10.646826 11.012077 12.395374 11.496600 9.387200 5.128403 6.990016 5.632571 0.000000 10.807640 8.342994 11.762030 11.424326 8.963978 8.895375 6.543281 2.091667 6.188264 8.058697 6.668274 4.524402 2.661301 4.925759 9.602839 10.052714 8.636381 9.968298 10.895648 9.445121 8.482677 5.903733 3.921188 2.700639 4.937564 4.008184 1.091321 7.267108 10.272210 8.988838 10.820758 10.871282 11.942488 10.635788 9.933347 6.348794 8.222746 4.137144 4.511081 0.000000 10.479770 8.273085 11.290321 11.212938 9.055880 8.834697 6.452567 2.091781 6.194512 7.436115 6.701053 4.522134 2.665021 4.939246 9.089518 9.925885 8.194964 9.219703 10.971630 8.513935 7.598723 5.876098 3.929652 2.705801 4.946709 4.014356 1.091394 7.272857 10.049820 8.907087 10.047220 11.025153 11.966072 10.833437 8.845698 6.369257 7.191893 4.095557 4.514728 1.780372 0.000000 12.063169 9.585888 12.951408 12.700755 10.367696 10.010487 7.945543 2.014821 6.691486 8.938667 7.948358 5.868100 3.733748 5.880684 10.695118 11.469621 9.708453 10.900919 12.417024 10.184482 9.184841 7.262296 5.060459 3.240989 5.566101 4.349488 1.087910 7.948868 11.656100 10.420252 11.764011 12.395915 13.445935 12.228682 10.536195 7.498216 8.727635 5.539841 4.496174 1.790879 1.790831 0.000000 7.167993 3.895499 8.357381 6.972284 5.239696 3.102402 5.509081 6.178338 2.100447 3.756436 3.434491 4.543312 4.922575 2.650010 5.820452 7.616858 4.449254 6.472183 8.362017 5.987188 4.666659 4.445495 3.902017 4.928089 2.702879 4.013259 7.257577 1.091184 8.376373 6.822942 7.543138 7.804320 9.221105 8.829291 6.784945 2.527990 4.547012 5.506094 4.534617 7.450393 7.244170 8.135918 0.000000 7.693920 4.106657 9.036632 7.358178 5.141974 3.328937 5.680519 6.200364 2.096855 4.925758 3.444030 4.607254 4.963100 2.683496 6.647382 7.841405 5.274259 7.549737 8.320600 7.295491 6.043843 4.549703 3.947706 4.954319 2.719276 4.026959 7.285288 1.091284 8.701589 6.991863 8.595382 7.642513 9.246753 8.645418 8.193689 2.555264 6.084921 5.595156 4.536846 7.266611 7.491294 8.158309 1.783100 0.000000 8.690793 5.306391 9.932889 8.301817 6.507304 4.267794 7.064788 6.694834 2.018571 5.515500 4.867760 5.912642 5.894734 3.729415 7.478022 9.125820 6.120389 8.185124 9.700673 7.717253 6.405578 5.942377 5.058274 5.572895 3.240634 4.362651 7.952328 1.087274 9.959460 8.341999 9.242493 9.019151 10.557274 10.140491 8.489022 3.925469 6.218002 6.875667 4.528965 8.149403 8.148331 8.709596 1.787852 1.785699 0.000000 C14H17N5O7S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 414.3090999999998 AuxInfo=1/0/N:15;16;17;18;19;20;21;22;23;24;25;26;27;28;10;11;12;13;14;3;4;5;6;7;8;9;1;2;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0S0O0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.3937,-.2981,.0748;-1.1841,1.1693,-.7321;-5.4175,-.9652,.8959;-4.6444,1.0498,-.4341;-2.0771,.7518,-1.7933;-.8629,2.5692,-.502;-.4114,-1.7357,-.9502;6.323,-1.4009,.184;3.9806,2.6468,.2037;-.6842,.4894,1.7403;.3279,.4427,-.9709;1.8195,-1.3479,-.7599;4.0678,-1.3872,-.299;2.8906,.6832,-.3059;-2.9066,-.2061,1.1604;-3.9255,-1.4555,-1.2673;-1.6806,.4021,.875;-3.0608,-.7497,2.4359;-4.6013,-1.0524,-2.5719;-2.0198,-.6601,3.3521;-.8456,-.0258,2.9601;.4954,-.9265,-.8967;2.975,-.6393,-.445;5.182,-.7223,.0241;4.017,1.3252,.0314;5.2246,.6597,.2112;6.3031,-2.8266,-.0103;2.7195,3.3281,.0248;-4.2577,-2.4244,-.8922;-2.8398,-1.4372,-1.3442;-4.0007,-1.226,2.6875;-4.2865,-.052,-2.866;-5.6896,-1.0736,-2.4882;-4.3022,-1.7589,-3.3501;-2.1175,-1.0741,4.348;1.1388,1.0023,-.6724;-.0034,.0726,3.6371;1.9269,-2.3528,-.7779;6.1335,1.1762,.4779;5.9931,-3.0742,-1.0269;5.6261,-3.3045,.7;7.3279,-3.1471,.1648;1.9656,2.9468,.7153;2.3632,3.2208,-1.0011;2.9337,4.3723,.2388; 0.3234306 0.0827246 0.0803359 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 733 733 733 733 733 MxSgAt= 45 MxSgA2= 45. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 734 RedAO= T EigKep= 1.14D-06 NBF= 734 NBsUse= 733 1.00D-06 EigRej= 6.79D-07 NBFU= 733 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 735 735 735 735 735 MxSgAt= 45 MxSgA2= 45. 1 2.24299582e+00 -2.09600165e+00 9.22495649e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 16 8 8 8 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000338033 -0.006351889 -0.001101879 -0.002288083 -0.001496228 0.002019339 -0.014861102 0.004831447 0.004945526 0.007467390 0.010879857 -0.006553403 -0.004843530 -0.003508441 -0.012889258 0.008923717 0.013634266 0.000304253 -0.014519403 -0.008157328 -0.002652109 0.012114429 -0.002721509 0.005160756 0.009967868 0.007610432 0.003202982 0.010712060 -0.001398029 0.000785494 0.007305746 0.001528131 -0.002277222 -0.002782600 -0.005616044 -0.000516075 -0.003787778 -0.011666438 -0.000188381 -0.006476261 0.008426302 -0.003533244 -0.000113295 0.000784238 0.002562924 -0.000205306 -0.008188892 -0.004775731 -0.003823259 -0.000014366 -0.000658888 -0.005676318 -0.001085029 0.001570226 -0.000765212 0.000312548 -0.004085830 -0.003152397 -0.000580040 0.004029541 -0.000161601 -0.002106898 0.008546748 0.005730971 0.001636348 0.001139032 0.000143997 0.000232963 -0.000122089 0.000299745 0.008319078 -0.000723244 0.002923347 -0.006782897 0.002024823 0.004900936 0.000974809 0.001826367 -0.002031742 -0.012741881 0.000535463 -0.006614758 0.010364041 -0.003851857 -0.001243669 0.001142695 0.001712986 0.002647892 0.001746705 0.001292484 -0.000942056 0.000960665 -0.001439689 0.001668933 0.001469204 0.000069336 -0.001496190 0.001320659 0.000615815 -0.000386298 -0.002194906 -0.001098051 -0.000829112 -0.000245840 0.001262902 0.001078979 0.000321338 0.001017778 0.000706603 -0.000475087 0.001424134 -0.001218547 -0.001393640 -0.000163653 -0.000126953 -0.000063749 -0.000019812 -0.000252775 0.001267094 -0.001714910 -0.001273634 0.001510278 0.000823215 0.001732616 0.000074206 0.000683340 -0.000582952 -0.001477610 0.001188410 0.000271536 -0.001725327 -0.000948151 0.001520034 0.000644760 0.000569601 0.014861102 0.004714147 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2140.81066193405 -2140.81066477261 -0.000002838560 -2140.81066467327 0.000000099343 -2140.81066482137 -0.000000148099 -2140.81066482221 -0.000000000841 -2140.81066482319 -0.000000000977 -2140.81066482328 -0.000000000097 -2140.81066482335 -0.000000000070 -2140.81066482310 0.000000000255 -2140.81066482332 -0.000000000220 -2140.81066482 10 2.134692037617e+03 -1.150124729434e+04 3.992853169825e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323445264 LenY= 11322863858 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT90827.100S Mon Sep 9 07:36:30 2024 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 S S O O O O O O O N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.210915 0.526920 -0.099818 -0.084335 -0.048160 -0.064009 -0.231187 -0.158729 -0.180706 0.272156 -0.542944 -0.467369 -0.147448 -0.307465 -0.476545 -0.480510 -0.952004 0.676670 -0.455962 -0.376512 0.059088 0.215255 -0.128272 0.398244 0.508074 -0.594801 -0.230629 -0.233019 0.206602 0.269442 0.184435 0.182600 0.173318 0.152993 0.145500 0.449236 0.142863 0.355020 0.139475 0.160179 0.158216 0.162858 0.173640 0.171837 0.164883 -0.00000 -89.09063 -89.05242 -19.19049 -19.19030 -19.13926 -19.13873 -19.12660 -19.11789 -19.11667 -14.38688 -14.37114 -14.36184 -14.34456 -14.33932 -10.34523 -10.32316 -10.30921 -10.30742 -10.28304 -10.25393 -10.25027 -10.24413 -10.23996 -10.23353 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2.13722 2.14501 2.17018 2.17719 2.17987 2.18820 2.20038 2.20433 2.21067 2.22641 2.28598 2.29142 2.31662 2.32615 2.34489 2.34910 2.36269 2.36912 2.39328 2.41188 2.41540 2.42154 2.43423 2.45157 2.46409 2.46992 2.49286 2.49505 2.49876 2.50762 2.51415 2.52050 2.52452 2.52746 2.53502 2.54482 2.55490 2.57433 2.57603 2.59127 2.62233 2.62636 2.64943 2.65211 2.66123 2.66673 2.67838 2.68306 2.68704 2.69784 2.71371 2.72284 2.72660 2.73026 2.73567 2.74000 2.74489 2.75223 2.75872 2.76145 2.79640 2.80346 2.80743 2.81385 2.81874 2.82203 2.83205 2.83476 2.83859 2.84096 2.84695 2.84900 2.85818 2.86168 2.87103 2.88138 2.88358 2.88504 2.89414 2.90809 2.91550 2.93019 2.93414 2.94243 2.95287 2.95768 2.96346 2.97346 2.98994 2.99739 3.01202 3.01437 3.02554 3.02953 3.03092 3.05335 3.05844 3.06686 3.10317 3.11002 3.12125 3.13826 3.14435 3.18861 3.20317 3.20881 3.22170 3.22485 3.25633 3.26938 3.29308 3.31268 3.33670 3.35242 3.37026 3.37851 3.40131 3.40398 3.46104 3.48461 3.49865 3.51491 3.53519 3.54644 3.56089 3.58881 3.60874 3.62083 3.67819 3.69288 3.72299 3.75170 3.75909 3.76584 3.77602 3.79818 3.80235 3.80732 3.84105 3.87759 3.89422 3.91332 3.93430 3.94659 3.95951 3.98080 3.99381 4.01625 4.03358 4.05737 4.06176 4.17181 4.17235 4.27961 4.34077 4.37066 4.41505 4.49224 4.58039 4.68290 4.73372 4.95336 4.98217 4.99863 5.04315 5.05723 5.09376 5.10509 5.10984 5.11852 5.13119 5.14005 5.15959 5.17719 5.19505 5.19859 5.21948 5.25842 5.31772 5.32371 5.35125 5.37010 5.38594 5.75684 5.82154 5.84000 8.21090 8.23691 17.37627 17.38736 17.43007 17.48061 17.56508 17.59850 23.59263 23.71021 23.83874 23.87575 23.88330 23.88805 23.89536 23.90941 23.91346 23.96328 23.97707 24.01584 24.08349 24.10121 35.53342 35.59179 35.63436 35.67587 35.71609 49.89809 49.90514 49.93291 49.93579 49.95349 49.96347 50.02120 189.33651 189.36026 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 S S O O O O O O O N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.447448 0.356313 -0.140863 -0.105101 0.001943 -0.111077 -0.223547 -0.172331 -0.187409 0.198492 -0.431283 -0.439158 -0.151451 -0.287556 -0.536897 -0.498641 -0.979289 0.745538 -0.520568 -0.281445 0.008041 0.285177 -0.255318 0.406497 0.503910 -0.613984 -0.225882 -0.236287 0.211999 0.303090 0.197435 0.199094 0.169304 0.153690 0.147984 0.418117 0.146979 0.345671 0.142900 0.162359 0.160446 0.165649 0.182369 0.171174 0.166466 -0.00000 2.95642058e+00 -1.71010975e+00 1.28812859e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.5145 -4.3467 3.2741 9.2780 -193.0350 -173.9589 -164.0773 2.8010 -2.9428 1.4638 -16.0113 3.0649 12.9464 2.8010 -2.9428 1.4638 251.9208 -11.4032 44.7879 71.6159 -99.7921 -38.5560 -29.0893 -17.0032 -3.8681 -11.7779 -14332.4858 -2233.7118 -1787.1951 -385.9981 229.4084 -72.5609 10.1387 -59.2483 -48.6484 -2422.5670 -2524.2922 -723.5492 85.1553 1.8133 46.6284 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2140.8106648 4.409E-9 6.884E-6 -6.39436,-0.5603096,6.9546696,5.2882018,-6.1032766,4.4811536 C01 [X(C14H17N5O7S2)] 1.6592902 -2.5145418 2.0610698 0.000002521 0.000024414 -0.000009798 0.000016063 -0.000005673 -0.000012064 0.000008999 0.000002739 -0.000007469 -0.000006474 -0.000033314 0.000012613 -0.000004646 0.000004764 -0.000002065 -0.000002249 -0.000004695 0.000001291 0.000003559 0.000002103 0.000002740 -0.000000492 0.000011915 -0.000001580 0.000002672 -0.000017801 0.000001375 -0.000000797 -0.000001570 -0.000002688 -0.000011694 0.000001828 -0.000002400 0.000012793 -0.000001633 -0.000023276 -0.000001759 0.000004698 0.000001831 0.000004820 -0.000007038 -0.000009269 -0.000012030 -0.000004637 0.000005815 -0.000001549 0.000013019 -0.000006618 -0.000006327 0.000004864 0.000005280 0.000005830 0.000000382 -0.000002208 -0.000001454 -0.000001552 0.000007648 -0.000000516 0.000002478 0.000003011 0.000001190 -0.000002904 0.000001822 -0.000011622 0.000003869 0.000005139 -0.000006681 0.000000676 0.000020563 0.000004437 -0.000009194 0.000002095 0.000003447 0.000015604 0.000001271 0.000000334 -0.000001457 0.000000579 -0.000004190 -0.000010372 -0.000000577 -0.000010119 0.000012027 -0.000002991 0.000004241 -0.000003855 0.000003747 0.000000154 -0.000003610 -0.000000615 -0.000000039 0.000000874 0.000000780 0.000001446 0.000000479 -0.000002127 0.000001100 0.000000801 0.000000517 0.000000842 -0.000000967 -0.000000503 -0.000000449 -0.000003327 -0.000001050 0.000004438 0.000002599 0.000002397 -0.000000209 0.000003118 0.000000750 -0.000000973 -0.000000754 0.000003360 -0.000000127 0.000000332 0.000000336 0.000000883 0.000000891 0.000000763 0.000001076 0.000000867 0.000000134 0.000000419 0.000000745 0.000000418 0.000001458 -0.000000308 -0.000000285 0.000001388 -0.000000860 0.000000478 0.000000285 -0.000000567 0.000000831 414.3090999999998 AuxInfo=1/0/N:15;16;17;18;19;20;21;22;23;24;25;26;27;28;10;11;12;13;14;3;4;5;6;7;8;9;1;2;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0S0O0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.0899,1.3967,-1.1236;-.4701,1.4436,-1.0984;-5.4533,1.2699,-.5826;-3.6648,2.6649,-1.7147;-1.1836,1.2602,-2.3456;.3135,2.6388,-.8281;-.8758,-1.5422,-1.0322;4.9853,-3.6095,1.818;4.4901,.9882,1.1198;-.8647,.9432,1.4351;.6443,.1806,-.9141;1.2177,-1.9959,-.2739;3.0959,-2.8146,.7608;2.8652,-.4729,.3928;-2.9817,1.0619,.311;-3.8188,-.0108,-2.266;-1.5855,1.1265,.3414;-3.6278,.7807,1.5151;-3.9597,.448,-3.7119;-2.8782,.5891,2.6695;-1.4931,.6837,2.5827;.2371,-1.1309,-.7636;2.4519,-1.7372,.3145;4.2743,-2.5795,1.3474;4.0421,-.2616,.9969;4.813,-1.3019,1.5038;4.4513,-4.9366,1.6619;3.6777,2.0631,.5993;-4.5824,-.7298,-1.9664;-2.8278,-.4096,-2.0562;-4.7097,.7261,1.5237;-3.2177,1.2125,-3.9388;-4.9557,.8459,-3.9158;-3.7917,-.411,-4.3663;-3.3583,.3707,3.6152;1.517,.4291,-.428;-.8617,.5444,3.454;.9218,-2.9618,-.2374;5.7632,-1.1336,1.9861;4.313,-5.1762,.6062;3.4966,-5.0332,2.1819;5.1963,-5.5922,2.1075;2.6972,2.0816,1.0777;3.5557,1.9686,-.481;4.2299,2.9696,.8352; Gaussian 16 GINC-GARGANTILLA ALCAMI Optimization rimsulfuron CONF21 gas EM64L-G16RevC.01 129 C1[X(C14H17N5O7S2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 414.3090999999998 AuxInfo=1/0/N:15;16;17;18;19;20;21;22;23;24;25;26;27;28;10;11;12;13;14;3;4;5;6;7;8;9;1;2;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0S0O0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.0899,1.3967,-1.1236;-.4701,1.4436,-1.0984;-5.4533,1.2699,-.5826;-3.6648,2.6649,-1.7147;-1.1836,1.2602,-2.3456;.3135,2.6388,-.8281;-.8758,-1.5422,-1.0322;4.9853,-3.6095,1.818;4.4901,.9882,1.1198;-.8647,.9432,1.4351;.6443,.1806,-.9141;1.2177,-1.9959,-.2739;3.0959,-2.8146,.7608;2.8652,-.4729,.3928;-2.9817,1.0619,.311;-3.8188,-.0108,-2.266;-1.5855,1.1265,.3414;-3.6278,.7807,1.5151;-3.9596,.448,-3.7119;-2.8782,.5891,2.6695;-1.4931,.6837,2.5827;.2371,-1.1309,-.7636;2.4519,-1.7372,.3145;4.2743,-2.5795,1.3474;4.0421,-.2616,.9969;4.813,-1.3019,1.5038;4.4513,-4.9366,1.6619;3.6777,2.0631,.5993;-4.5824,-.7298,-1.9664;-2.8278,-.4096,-2.0562;-4.7097,.7261,1.5237;-3.2177,1.2125,-3.9388;-4.9557,.8459,-3.9158;-3.7917,-.411,-4.3663;-3.3583,.3707,3.6152;1.517,.4291,-.428;-.8617,.5444,3.454;.9218,-2.9618,-.2374;5.7632,-1.1336,1.9861;4.313,-5.1762,.6062;3.4966,-5.0332,2.1819;5.1963,-5.5922,2.1075;2.6972,2.0816,1.0777;3.5557,1.9686,-.481;4.2299,2.9696,.8352; Optimization rimsulfuron CONF21 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 32 32 16 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 1 2 2 2 2 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 16 18 18 19 19 19 20 20 21 24 25 26 27 27 27 28 28 28 3 4 15 16 5 6 11 17 22 24 27 25 28 17 21 22 36 22 23 38 23 24 23 25 17 18 19 29 30 20 31 32 33 34 21 35 37 26 26 39 40 41 42 43 44 45 1.4722 1.4624 1.8435 1.833 1.4484 1.4546 1.6944 1.8487 1.2165 1.3371 1.439 1.3333 1.4444 1.3226 1.3339 1.3814 1.0294 1.3963 1.3915 1.0108 1.3322 1.3372 1.3325 1.3397 1.398 1.3951 1.5235 1.0908 1.0887 1.3896 1.0834 1.0892 1.0918 1.0928 1.3911 1.0829 1.085 1.3954 1.3905 1.0788 1.0913 1.0914 1.0879 1.0912 1.0913 1.0873 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 3 3 3 4 4 15 5 5 5 6 6 11 24 25 17 2 2 22 22 22 23 23 23 1 1 17 1 1 1 19 19 29 2 2 10 15 15 20 16 16 16 32 32 33 18 18 21 10 10 20 7 7 11 12 12 13 8 8 13 9 9 14 24 24 25 8 8 8 40 40 41 9 9 9 43 43 44 1 1 1 1 1 1 2 2 2 2 2 2 8 9 10 11 11 11 12 12 12 13 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 4 15 16 15 16 16 6 11 17 11 17 17 27 28 21 22 36 36 23 38 38 24 25 17 18 18 19 29 30 29 30 30 10 15 15 20 31 31 32 33 34 33 34 34 21 35 35 20 37 37 11 12 12 13 14 14 13 26 26 14 26 26 25 39 39 40 41 42 41 42 42 43 44 45 44 45 45 119.5037 104.7802 107.449 107.2943 111.7762 104.8714 121.9654 108.8615 110.5922 103.7657 108.7354 100.6165 118.3477 118.382 118.7939 121.7116 115.4019 115.3204 130.9946 113.5205 114.96 115.5224 116.6563 127.5102 115.4586 116.9405 110.2808 103.376 107.2076 113.2311 112.1759 110.0522 109.816 126.4079 123.7687 119.6659 118.6547 121.6772 110.2464 111.7984 108.5034 109.0696 108.8041 108.3524 118.4193 120.9413 120.6394 122.4093 116.2142 121.376 124.512 120.6914 114.7954 114.8397 118.447 126.7089 119.1874 117.4225 123.3898 118.9865 118.7757 122.2377 115.4775 122.2104 122.3121 110.7619 110.7666 104.9029 109.3071 110.5295 110.5195 111.1027 110.803 104.8728 109.5733 110.309 110.1034 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 3 3 4 4 16 16 3 3 3 4 4 4 15 15 15 5 5 6 6 17 17 5 5 6 6 11 11 27 27 24 24 24 28 28 25 25 25 21 21 17 17 2 2 36 36 23 23 38 38 22 22 38 38 24 24 23 23 25 25 23 23 1 1 18 18 1 1 17 17 1 1 1 29 29 29 30 30 30 15 15 31 31 18 18 35 35 8 8 13 13 9 9 14 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 8 8 8 8 8 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 20 20 20 20 24 24 24 24 25 25 25 25 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 11 11 11 11 11 11 17 17 17 17 17 17 24 24 27 27 27 25 25 28 28 28 17 17 21 21 22 22 22 22 22 22 22 22 23 23 23 23 23 23 24 24 23 23 25 25 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 26 26 26 26 26 26 26 26 17 18 17 18 17 18 19 29 30 19 29 30 19 29 30 22 36 22 36 22 36 10 15 10 15 10 15 13 26 40 41 42 14 26 43 44 45 2 15 20 37 7 12 7 12 7 11 7 11 13 14 13 14 12 14 8 26 12 13 9 26 2 10 2 10 20 31 20 31 32 33 34 32 33 34 32 33 34 21 35 21 35 10 37 10 37 25 39 25 39 24 39 24 39 -176.4145 -0.0126 -48.4191 127.9828 70.5732 -113.0248 101.9386 -19.4008 -135.6703 -31.0201 -152.3596 91.371 -146.9519 91.7087 -24.5608 -64.8973 146.8949 163.8267 15.619 51.3458 -96.862 163.3245 -15.7119 -60.2385 120.7251 48.377 -130.6593 0.4701 -179.7164 60.3566 -61.1042 179.631 0.3349 -179.5377 59.4789 -62.5779 178.6499 -179.2129 -0.1458 0.4833 -179.7657 16.6744 -163.7357 164.906 -15.504 -167.1438 13.2491 3.9804 -175.6267 175.127 -4.1564 4.1046 -175.1788 -179.0078 0.2063 -179.7618 0.4366 178.3148 -0.8741 -178.9469 0.921 -5.0269 176.0637 178.6173 -0.2921 -176.399 3.0772 0.3998 179.8761 60.8762 -60.6284 179.9364 176.1542 54.6495 -64.7856 -58.5433 179.9521 60.5169 -0.096 179.9478 -179.556 0.4878 -0.3632 179.8985 179.5931 -0.1452 179.8373 -0.2071 -0.3577 179.5978 179.5102 -0.4453 -0.358 179.6865 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00222 0.00291 0.00344 0.00438 0.00446 0.00474 0.00522 0.00634 0.00821 0.01056 0.01215 0.01435 0.01485 0.01628 0.01647 0.01887 0.01908 0.02038 0.02115 0.02255 0.02396 0.02720 0.02838 0.03456 0.03708 0.03716 0.04136 0.04312 0.04475 0.04594 0.04660 0.05103 0.05854 0.06164 0.06544 0.07451 0.08346 0.08485 0.08502 0.08592 0.09830 0.09899 0.10204 0.10600 0.10942 0.11150 0.11636 0.11886 0.12073 0.12397 0.12650 0.12848 0.12947 0.13715 0.14539 0.14598 0.14987 0.15346 0.15633 0.16558 0.16961 0.17326 0.17698 0.18263 0.18613 0.18624 0.18906 0.19220 0.19419 0.20008 0.20478 0.20650 0.21117 0.21328 0.21938 0.23599 0.23741 0.24017 0.24981 0.25416 0.25991 0.26458 0.27832 0.29259 0.31046 0.31529 0.33054 0.33314 0.33469 0.33584 0.33601 0.33692 0.33905 0.34182 0.34375 0.34436 0.34853 0.34890 0.35271 0.35336 0.35700 0.36003 0.36176 0.36434 0.36713 0.37130 0.37840 0.38803 0.39523 0.41246 0.43127 0.43820 0.45652 0.46094 0.46730 0.49459 0.50255 0.51931 0.54874 0.55117 0.55276 0.58074 0.58251 0.60488 0.61255 0.62351 0.82102 0.84722 0.89408 Angle between quadratic step and forces= 73.63 degrees. 1 2 3 0.00200235 0.00000179 0.00000000 0.00000051 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 2.78205 2.76350 3.48363 3.46383 2.73716 2.74873 3.20198 3.49357 2.29893 2.52674 2.71931 2.51960 2.72951 2.49935 2.52070 2.61045 1.94529 2.63855 2.62963 1.91021 2.51744 2.52691 2.51801 2.53165 2.64191 2.63631 2.87900 2.06137 2.05728 2.62605 2.04724 2.05832 2.06313 2.06506 2.62873 2.04637 2.05032 2.63683 2.62772 2.03867 2.06230 2.06244 2.05585 2.06204 2.06223 2.05465 2.08573 1.82876 1.87534 1.87264 1.95086 1.83035 2.12870 1.89999 1.93020 1.81105 1.89779 1.75609 2.06556 2.06616 2.07334 2.12427 2.01414 2.01272 2.28629 1.98131 2.00643 2.01625 2.03604 2.22547 2.01513 2.04100 1.92476 1.80425 1.87113 1.97626 1.95784 1.92077 1.91665 2.20623 2.16017 2.08856 2.07092 2.12367 1.92416 1.95125 1.89374 1.90362 1.89899 1.89111 2.06681 2.11082 2.10555 2.13645 2.02832 2.11841 2.17314 2.10646 2.00356 2.00433 2.06729 2.21149 2.08021 2.04941 2.15356 2.07671 2.07303 2.13345 2.01546 2.13297 2.13475 1.93316 1.93324 1.83090 1.90777 1.92910 1.92893 1.93911 1.93388 1.83038 1.91242 1.92525 1.92167 -3.07901 -0.00022 -0.84507 2.23372 1.23174 -1.97266 1.77916 -0.33861 -2.36789 -0.54140 -2.65918 1.59472 -2.56479 1.60062 -0.42867 -1.13267 2.56380 2.85932 0.27260 0.89615 -1.69056 2.85055 -0.27422 -1.05136 2.10705 0.84434 -2.28044 0.00820 -3.13664 1.05342 -1.06647 3.13515 0.00584 -3.13352 1.03810 -1.09219 3.11803 -3.12786 -0.00254 0.00844 -3.13750 0.29102 -2.85773 2.87815 -0.27060 -2.91721 0.23124 0.06947 -3.06526 3.05654 -0.07254 0.07164 -3.05745 -3.12428 0.00360 -3.13743 0.00762 3.11218 -0.01526 -3.12321 0.01607 -0.08774 3.07289 3.11746 -0.00510 -3.07874 0.05371 0.00698 3.13943 1.06249 -1.05817 3.14048 3.07447 0.95381 -1.13072 -1.02177 3.14076 1.05622 -0.00168 3.14068 -3.13384 0.00851 -0.00634 3.13982 3.13449 -0.00253 3.13875 -0.00361 -0.00624 3.13457 3.13304 -0.00777 -0.00625 3.13612 -0.00001 -0.00004 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -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 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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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-0.00007 -0.00000 -0.00000 -0.00000 0.00014 -0.00001 -0.00002 0.00003 -0.00004 0.00007 -0.00001 0.00001 0.00001 0.00004 0.00004 0.00003 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00002 -0.00002 0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00002 0.00004 0.00003 -0.00002 -0.00003 -0.00002 0.00000 0.00005 0.00005 -0.00001 -0.00006 -0.00004 0.00001 0.00001 0.00001 -0.00005 -0.00015 -0.00012 -0.00013 -0.00007 -0.00009 0.00000 0.00002 -0.00010 0.00009 0.00001 -0.00002 0.00003 0.00004 0.00004 -0.00001 -0.00008 -0.00004 0.00006 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00002 -0.00003 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00003 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00004 -0.00002 0.00002 0.00001 0.00002 0.00013 0.00010 0.00016 0.00013 0.00010 0.00007 -0.00037 -0.00043 -0.00037 -0.00039 -0.00045 -0.00039 -0.00033 -0.00039 -0.00033 -0.00040 0.00026 -0.00042 0.00024 -0.00034 0.00032 0.00012 0.00022 0.00012 0.00021 0.00007 0.00016 0.00006 -0.00001 0.00000 -0.00000 -0.00000 0.00032 0.00030 -0.00022 -0.00023 -0.00022 0.00008 -0.00000 0.00004 0.00007 0.00063 0.00055 -0.00003 -0.00012 0.00177 0.00185 -0.00063 -0.00055 -0.00212 -0.00229 0.00031 0.00014 -0.00015 0.00003 0.00008 0.00015 -0.00007 -0.00025 0.00028 0.00030 -0.00015 -0.00004 -0.00012 -0.00001 0.00003 0.00001 -0.00000 -0.00002 0.00021 0.00022 0.00020 0.00026 0.00027 0.00025 0.00018 0.00019 0.00017 0.00003 0.00007 0.00005 0.00009 -0.00005 -0.00009 -0.00009 -0.00013 -0.00002 -0.00008 -0.00009 -0.00015 -0.00012 -0.00007 -0.00014 -0.00009 -0.00003 -0.00006 -0.00006 -0.00007 -0.00000 -0.00000 -0.00000 0.00014 -0.00001 -0.00002 0.00003 -0.00004 0.00007 -0.00001 0.00001 0.00001 0.00004 0.00004 0.00003 0.00001 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-0.00033 -0.00040 0.00026 -0.00042 0.00024 -0.00034 0.00032 0.00012 0.00022 0.00012 0.00021 0.00007 0.00016 0.00006 -0.00001 0.00000 -0.00000 -0.00000 0.00032 0.00030 -0.00022 -0.00023 -0.00022 0.00008 -0.00000 0.00004 0.00007 0.00063 0.00055 -0.00003 -0.00012 0.00177 0.00185 -0.00063 -0.00055 -0.00212 -0.00229 0.00031 0.00014 -0.00015 0.00003 0.00008 0.00015 -0.00007 -0.00025 0.00028 0.00030 -0.00015 -0.00004 -0.00012 -0.00001 0.00003 0.00001 -0.00000 -0.00002 0.00021 0.00022 0.00020 0.00026 0.00027 0.00025 0.00018 0.00019 0.00017 0.00003 0.00007 0.00005 0.00009 -0.00005 -0.00009 -0.00009 -0.00013 -0.00002 -0.00008 -0.00009 -0.00015 -0.00012 -0.00007 -0.00014 -0.00009 2.78202 2.76343 3.48357 3.46376 2.73716 2.74873 3.20198 3.49371 2.29892 2.52673 2.71935 2.51957 2.72957 2.49935 2.52071 2.61046 1.94534 2.63860 2.62967 1.91022 2.51743 2.52692 2.51799 2.53166 2.64191 2.63630 2.87898 2.06138 2.05728 2.62606 2.04724 2.05833 2.06313 2.06507 2.62873 2.04637 2.05032 2.63684 2.62773 2.03867 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0.00847 -3.13743 0.29165 -2.85718 2.87812 -0.27071 -2.91544 0.23309 0.06884 -3.06582 3.05442 -0.07483 0.07195 -3.05730 -3.12443 0.00363 -3.13736 0.00777 3.11211 -0.01551 -3.12293 0.01638 -0.08788 3.07285 3.11734 -0.00511 -3.07871 0.05372 0.00698 3.13941 1.06270 -1.05795 3.14068 3.07473 0.95408 -1.13047 -1.02159 3.14094 1.05639 -0.00164 3.14076 -3.13379 0.00861 -0.00639 3.13973 3.13440 -0.00267 3.13873 -0.00369 -0.00634 3.13443 3.13292 -0.00784 -0.00639 3.13603 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000004 0.007101 0.002003 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.124953e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 762 A 734 A 734 1172 762 112 112 3232.9495126460 45 45 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0580905721 0.000000 3.620193 0.000000 1.472197 5.012763 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4.070423 2.405980 2.390772 8.232155 9.507158 6.941873 8.693947 10.354983 8.005647 6.698803 5.109717 2.679351 1.395352 1.390529 0.000000 10.991906 8.517392 11.902014 11.621308 9.285021 8.983754 6.867175 1.438999 5.949629 7.929865 6.878526 4.780300 2.674318 4.904192 9.646578 10.396424 8.657240 9.898494 11.340884 9.234216 8.232318 6.174606 4.006142 2.384477 4.739750 3.656023 0.000000 7.984330 4.524521 9.241304 7.722024 5.740202 3.699638 6.032827 5.947545 1.444394 4.752532 3.877677 4.825968 4.914913 2.670967 6.740474 8.289088 5.352152 7.473562 8.917710 7.031278 5.707388 4.888453 4.003271 4.740224 2.386398 3.664723 7.121987 0.000000 2.339839 4.731564 2.582959 3.525549 3.956747 6.050875 3.907909 10.684435 9.735888 5.309461 5.408748 6.173227 8.410741 7.816555 3.310465 1.090832 4.213488 3.913247 2.195905 5.112242 5.677699 4.983550 7.463159 9.635608 9.131422 10.032155 10.605187 9.089216 0.000000 2.392841 3.147987 3.447503 3.204703 2.361199 4.546248 2.478159 9.289408 8.098891 4.227580 3.702379 4.696604 6.986308 6.197633 2.791556 1.088668 3.106661 3.848464 2.181358 4.830280 4.949324 3.403577 5.937746 8.168981 7.519171 8.476486 9.343542 7.449000 1.785912 0.000000 2.800339 5.036324 2.298939 3.916391 5.262151 5.867056 5.135797 10.624417 9.212458 3.852173 5.908103 6.765676 8.604996 7.752131 2.137609 3.962171 3.364363 1.083351 5.296416 2.164697 3.386743 5.757750 7.669303 9.574495 8.823104 9.736327 10.770756 8.543530 3.783710 4.200842 0.000000 2.953028 3.958571 4.032995 2.693748 2.584244 4.917335 4.639105 11.121294 9.222299 5.872651 5.012870 6.587715 8.841106 7.655367 4.259068 2.157767 4.581698 5.486320 1.089215 6.646294 6.766415 5.244910 7.676950 9.922423 8.901638 10.021820 11.313387 8.298544 3.086319 2.515500 5.683471 0.000000 2.974814 5.330540 3.396696 3.133729 4.106789 6.364924 5.537455 12.310615 10.705168 6.736284 6.388451 7.710336 10.004855 9.025989 4.670055 2.179060 5.436981 5.591260 1.091761 6.909960 7.365227 6.388187 8.912878 11.163681 10.311205 11.375952 12.370881 9.818551 2.534230 3.092353 5.446392 1.776336 0.000000 3.724494 5.015075 4.461161 4.063051 3.698426 6.218725 4.571467 11.203270 10.032142 6.637545 5.652050 6.659843 8.916459 8.183318 4.970194 2.138212 5.421602 6.003110 1.092785 7.164939 7.400708 5.452424 7.915237 10.119787 9.494994 10.454330 11.169925 9.304382 2.546820 2.503173 6.068563 1.774232 1.771276 0.000000 4.903466 5.631276 4.776927 5.810781 6.407160 6.194346 5.605357 9.417445 8.258746 3.361384 6.047427 6.454865 7.742765 7.058861 3.396646 5.911541 3.798937 2.156670 7.352196 1.082894 2.154787 5.861425 7.006849 8.491374 7.875354 8.603880 9.642225 7.840042 5.819246 5.749327 2.515351 7.602089 7.713210 8.031366 0.000000 5.732144 2.329625 7.022455 5.788341 3.414799 2.547762 3.158581 5.777956 3.398218 3.067187 1.029405 2.448282 3.798400 1.817940 4.602690 5.660556 3.271649 5.510687 6.385768 5.379368 4.264934 2.045543 2.473524 4.450531 2.980549 4.194311 6.462868 2.897277 6.396290 4.714983 6.532156 5.946159 7.364343 6.663194 6.333988 0.000000 5.665864 4.656885 6.156538 6.250515 5.852448 4.909593 4.947742 7.356602 5.855576 2.057927 4.634716 4.967324 5.848000 4.929066 3.826288 6.463062 3.248217 3.386211 7.807527 2.164223 1.084984 4.669342 5.103144 6.369890 5.543834 6.278148 7.841003 5.573346 6.696880 5.927694 4.308867 7.787873 8.435972 8.405635 2.507846 4.554267 0.000000 6.700666 4.699542 7.659434 7.408011 5.167389 5.664394 2.424510 4.599672 5.493389 4.608396 3.226323 1.010842 2.396830 3.220023 5.632773 5.941062 4.830700 6.146190 6.894001 5.958092 5.203268 2.024319 2.036011 3.727899 4.307085 4.574780 4.468186 5.791790 6.186079 4.886749 6.958128 6.946969 7.910333 6.765445 6.653341 3.448017 5.394521 0.000000 10.637535 7.416923 11.755184 10.817190 8.529464 7.200707 7.304376 2.600676 2.621656 6.967489 6.028402 5.149105 3.382583 3.372522 9.170605 10.543031 7.862366 9.595695 11.379946 8.837958 7.504174 6.172415 3.758150 2.171551 2.168214 1.078819 4.035967 4.060907 11.082325 9.522016 10.646826 11.012077 12.395374 11.496600 9.387200 5.128403 6.990016 5.632571 0.000000 10.807640 8.342994 11.762030 11.424326 8.963978 8.895375 6.543281 2.091667 6.188264 8.058697 6.668274 4.524402 2.661301 4.925759 9.602839 10.052714 8.636381 9.968298 10.895648 9.445121 8.482677 5.903733 3.921188 2.700639 4.937564 4.008184 1.091321 7.267108 10.272210 8.988838 10.820758 10.871282 11.942488 10.635788 9.933347 6.348794 8.222746 4.137144 4.511081 0.000000 10.479770 8.273085 11.290321 11.212938 9.055880 8.834697 6.452567 2.091781 6.194512 7.436115 6.701053 4.522134 2.665021 4.939246 9.089518 9.925885 8.194964 9.219703 10.971630 8.513935 7.598723 5.876098 3.929652 2.705801 4.946709 4.014356 1.091394 7.272857 10.049820 8.907087 10.047220 11.025153 11.966072 10.833437 8.845698 6.369257 7.191893 4.095557 4.514728 1.780372 0.000000 12.063169 9.585888 12.951408 12.700755 10.367696 10.010487 7.945543 2.014821 6.691486 8.938667 7.948358 5.868100 3.733748 5.880684 10.695118 11.469621 9.708453 10.900919 12.417024 10.184482 9.184841 7.262296 5.060459 3.240989 5.566101 4.349488 1.087910 7.948868 11.656100 10.420252 11.764011 12.395915 13.445935 12.228682 10.536195 7.498216 8.727635 5.539841 4.496174 1.790879 1.790831 0.000000 7.167993 3.895499 8.357381 6.972284 5.239696 3.102402 5.509081 6.178338 2.100447 3.756436 3.434491 4.543312 4.922575 2.650010 5.820452 7.616858 4.449254 6.472183 8.362017 5.987188 4.666659 4.445495 3.902017 4.928089 2.702879 4.013259 7.257577 1.091184 8.376373 6.822942 7.543138 7.804320 9.221105 8.829291 6.784945 2.527990 4.547012 5.506094 4.534617 7.450393 7.244170 8.135918 0.000000 7.693920 4.106657 9.036632 7.358178 5.141974 3.328937 5.680519 6.200364 2.096855 4.925758 3.444030 4.607254 4.963100 2.683496 6.647382 7.841405 5.274259 7.549737 8.320600 7.295491 6.043843 4.549703 3.947706 4.954319 2.719276 4.026959 7.285288 1.091284 8.701589 6.991863 8.595382 7.642513 9.246753 8.645418 8.193689 2.555264 6.084921 5.595156 4.536846 7.266611 7.491294 8.158309 1.783100 0.000000 8.690793 5.306391 9.932889 8.301817 6.507304 4.267794 7.064788 6.694834 2.018571 5.515500 4.867760 5.912642 5.894734 3.729415 7.478022 9.125820 6.120389 8.185124 9.700673 7.717253 6.405578 5.942377 5.058274 5.572895 3.240634 4.362651 7.952328 1.087274 9.959460 8.341999 9.242493 9.019151 10.557274 10.140491 8.489022 3.925469 6.218002 6.875667 4.528965 8.149403 8.148331 8.709596 1.787852 1.785699 0.000000 C14H17N5O7S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 414.3090999999998 AuxInfo=1/0/N:15;16;17;18;19;20;21;22;23;24;25;26;27;28;10;11;12;13;14;3;4;5;6;7;8;9;1;2;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0S0O0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.3937,-.2981,.0748;-1.1841,1.1693,-.7321;-5.4175,-.9652,.8959;-4.6444,1.0498,-.4341;-2.0771,.7518,-1.7933;-.8629,2.5692,-.502;-.4114,-1.7357,-.9502;6.323,-1.4009,.184;3.9806,2.6468,.2037;-.6842,.4894,1.7403;.3279,.4427,-.9709;1.8195,-1.3479,-.7599;4.0678,-1.3872,-.299;2.8906,.6832,-.3059;-2.9066,-.2061,1.1604;-3.9255,-1.4555,-1.2673;-1.6806,.4021,.875;-3.0608,-.7497,2.4359;-4.6013,-1.0524,-2.5719;-2.0198,-.6601,3.3521;-.8456,-.0258,2.9601;.4954,-.9265,-.8967;2.975,-.6393,-.445;5.182,-.7223,.0241;4.017,1.3252,.0314;5.2246,.6597,.2112;6.3031,-2.8266,-.0103;2.7195,3.3281,.0248;-4.2577,-2.4244,-.8922;-2.8398,-1.4372,-1.3442;-4.0007,-1.226,2.6875;-4.2865,-.052,-2.866;-5.6896,-1.0736,-2.4882;-4.3022,-1.7589,-3.3501;-2.1175,-1.0741,4.348;1.1388,1.0023,-.6724;-.0034,.0726,3.6371;1.9269,-2.3528,-.7779;6.1335,1.1762,.4779;5.9931,-3.0742,-1.0269;5.6261,-3.3045,.7;7.3279,-3.1471,.1648;1.9656,2.9468,.7153;2.3632,3.2208,-1.0011;2.9337,4.3723,.2388; 0.3234306 0.0827246 0.0803359 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 734 RedAO= T EigKep= 1.14D-06 NBF= 734 NBsUse= 733 1.00D-06 EigRej= 6.79D-07 NBFU= 733 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 735 735 735 735 735 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -2140.81066482319 -2140.81066482315 0.000000000038 -2140.81066482 2 2.134692037516e+03 -1.150124729385e+04 3.992853169437e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323445264 LenY= 11322863858 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 13992 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 720000000 NMat= 135 IRICut= 337 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 71.40% of shell-pairs survive, threshold= 0.20 IRatSp=71. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 6.96D-14 1.00D-09 XBig12= 3.07D+02 6.44D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 6.96D-14 1.00D-09 XBig12= 9.17D+01 1.75D+00. 135 vectors produced by pass 2 Test12= 6.96D-14 1.00D-09 XBig12= 8.73D-01 5.96D-02. 135 vectors produced by pass 3 Test12= 6.96D-14 1.00D-09 XBig12= 6.46D-03 4.89D-03. 135 vectors produced by pass 4 Test12= 6.96D-14 1.00D-09 XBig12= 2.30D-05 4.14D-04. 128 vectors produced by pass 5 Test12= 6.96D-14 1.00D-09 XBig12= 3.88D-08 1.11D-05. 66 vectors produced by pass 6 Test12= 6.96D-14 1.00D-09 XBig12= 5.45D-11 5.22D-07. 5 vectors produced by pass 7 Test12= 6.96D-14 1.00D-09 XBig12= 8.04D-14 2.26D-08. 1 vectors produced by pass 8 Test12= 6.96D-14 1.00D-09 XBig12= 1.20D-16 1.16D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 875 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 269.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 335.115 4.313 245.693 20.552 -2.853 227.007 452.802 25.421 407.058 35.863 -12.727 352.669 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT63720.200S Mon Sep 9 09:53:11 2024 -89.09063 -89.05242 -19.19049 -19.19030 -19.13926 -19.13873 -19.12660 -19.11789 -19.11667 -14.38688 -14.37114 -14.36184 -14.34456 -14.33932 -10.34523 -10.32316 -10.30921 -10.30742 -10.28304 -10.25393 -10.25027 -10.24413 -10.23996 -10.23353 -10.22572 -10.20832 -10.19816 -10.16924 -8.15181 -8.11683 -6.11504 -6.11380 -6.11288 -6.07922 -6.07917 -6.07737 -1.14869 -1.11887 -1.11346 -1.11224 -1.09530 -1.03804 -1.03619 -1.00762 -1.00281 -0.96517 -0.94093 -0.91996 -0.85716 -0.82594 -0.82221 -0.79859 -0.76410 -0.73764 -0.72381 -0.71185 -0.70041 -0.67854 -0.66394 -0.64996 -0.62618 -0.60491 -0.59911 -0.59191 -0.57630 -0.55632 -0.54682 -0.53865 -0.52956 -0.52220 -0.51680 -0.51440 -0.50919 -0.49826 -0.49627 -0.48639 -0.48592 -0.47820 -0.47224 -0.46397 -0.45964 -0.45626 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0.23663 0.24054 0.24194 0.24531 0.24771 0.25037 0.25365 0.25714 0.26008 0.26139 0.26462 0.26569 0.26872 0.27143 0.27289 0.28032 0.28101 0.28331 0.28658 0.29122 0.29222 0.29303 0.29695 0.30036 0.30113 0.30328 0.30830 0.31169 0.31178 0.31564 0.32036 0.32195 0.32845 0.33102 0.33346 0.33605 0.33795 0.34431 0.34507 0.34833 0.35218 0.35266 0.35705 0.36081 0.36417 0.36537 0.37051 0.37217 0.37629 0.38029 0.38384 0.39158 0.39288 0.39606 0.40158 0.40805 0.41013 0.41549 0.41978 0.42221 0.42824 0.43186 0.43434 0.43818 0.44060 0.44292 0.44349 0.45294 0.45395 0.45955 0.46540 0.47101 0.47748 0.48111 0.48769 0.50129 0.50221 0.50671 0.51130 0.51521 0.52381 0.52866 0.53264 0.53675 0.54517 0.55017 0.55443 0.56131 0.56428 0.56903 0.57379 0.58173 0.58375 0.59234 0.59391 0.60989 0.61281 0.61474 0.61726 0.62367 0.62549 0.63305 0.63663 0.64619 0.64974 0.65221 0.65689 0.65872 0.66744 0.67276 0.67660 0.67916 0.68392 0.69532 0.70142 0.70432 0.70942 0.71930 0.72000 0.72600 0.72914 0.73268 0.73636 0.74654 0.74984 0.75716 0.76163 0.76775 0.77716 0.78452 0.79150 0.79508 0.80711 0.81193 0.81815 0.82423 0.84061 0.84271 0.84502 0.85419 0.86457 0.86886 0.88512 0.89023 0.89666 0.89988 0.90441 0.91153 0.91501 0.92073 0.92499 0.92908 0.94253 0.94709 0.94841 0.95766 0.95990 0.96780 0.97037 0.97560 0.98031 0.98602 0.99520 0.99867 1.00145 1.01406 1.01621 1.02207 1.02747 1.03745 1.04706 1.04887 1.05455 1.05867 1.06248 1.07108 1.07640 1.08387 1.08883 1.09726 1.10430 1.11323 1.12840 1.13123 1.13947 1.14705 1.15802 1.15988 1.16837 1.18407 1.18745 1.18925 1.19627 1.20111 1.20545 1.20664 1.21692 1.22501 1.22610 1.23268 1.24081 1.24697 1.25481 1.25933 1.26141 1.26941 1.27489 1.28052 1.28716 1.30126 1.30692 1.31061 1.32531 1.33097 1.33691 1.34234 1.34595 1.35799 1.37495 1.39006 1.40111 1.40958 1.42167 1.42948 1.44009 1.44236 1.46795 1.47172 1.48773 1.49414 1.51031 1.51450 1.51974 1.52437 1.52950 1.53744 1.54003 1.54847 1.55692 1.56668 1.57357 1.57802 1.58701 1.59164 1.59366 1.60486 1.61218 1.61638 1.62727 1.63333 1.64297 1.64965 1.65934 1.66225 1.67122 1.67564 1.68172 1.68444 1.68690 1.68930 1.70054 1.70395 1.71332 1.71863 1.72989 1.73750 1.75343 1.76236 1.76809 1.77207 1.78088 1.79280 1.79772 1.81231 1.81309 1.82326 1.83872 1.85366 1.85772 1.87648 1.88302 1.88852 1.89736 1.90306 1.90657 1.91118 1.91565 1.92473 1.93339 1.96474 1.97005 1.97737 1.98223 1.99059 1.99830 2.00771 2.02291 2.02475 2.03705 2.05002 2.06791 2.07820 2.08206 2.09277 2.10199 2.10504 2.11398 2.11438 2.13004 2.13722 2.14501 2.17018 2.17719 2.17987 2.18820 2.20038 2.20433 2.21067 2.22641 2.28598 2.29142 2.31662 2.32615 2.34489 2.34910 2.36269 2.36912 2.39328 2.41188 2.41540 2.42154 2.43423 2.45157 2.46409 2.46992 2.49286 2.49505 2.49876 2.50762 2.51415 2.52050 2.52452 2.52746 2.53502 2.54482 2.55490 2.57433 2.57603 2.59127 2.62233 2.62636 2.64943 2.65211 2.66123 2.66673 2.67838 2.68306 2.68704 2.69784 2.71371 2.72284 2.72660 2.73026 2.73567 2.74000 2.74489 2.75223 2.75872 2.76145 2.79640 2.80346 2.80743 2.81385 2.81874 2.82203 2.83205 2.83476 2.83859 2.84096 2.84695 2.84900 2.85818 2.86168 2.87103 2.88138 2.88358 2.88504 2.89414 2.90809 2.91550 2.93019 2.93414 2.94243 2.95287 2.95768 2.96346 2.97346 2.98994 2.99739 3.01202 3.01437 3.02554 3.02953 3.03092 3.05335 3.05844 3.06686 3.10317 3.11002 3.12125 3.13826 3.14435 3.18861 3.20317 3.20881 3.22170 3.22485 3.25633 3.26938 3.29308 3.31268 3.33670 3.35242 3.37026 3.37851 3.40131 3.40398 3.46104 3.48461 3.49865 3.51491 3.53519 3.54644 3.56089 3.58881 3.60874 3.62083 3.67819 3.69288 3.72299 3.75170 3.75909 3.76584 3.77602 3.79818 3.80235 3.80732 3.84105 3.87759 3.89422 3.91332 3.93430 3.94659 3.95951 3.98080 3.99381 4.01625 4.03358 4.05737 4.06176 4.17181 4.17235 4.27961 4.34077 4.37066 4.41505 4.49224 4.58039 4.68290 4.73372 4.95336 4.98217 4.99863 5.04315 5.05723 5.09376 5.10509 5.10984 5.11852 5.13119 5.14005 5.15959 5.17719 5.19505 5.19859 5.21948 5.25842 5.31772 5.32371 5.35125 5.37010 5.38594 5.75684 5.82154 5.84000 8.21090 8.23691 17.37627 17.38736 17.43007 17.48061 17.56508 17.59850 23.59263 23.71021 23.83874 23.87575 23.88330 23.88805 23.89536 23.90941 23.91346 23.96328 23.97707 24.01584 24.08349 24.10121 35.53342 35.59179 35.63436 35.67587 35.71609 49.89809 49.90514 49.93291 49.93579 49.95349 49.96347 50.02120 189.33651 189.36026 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 S S O O O O O O O N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.447448 0.356313 -0.140863 -0.105101 0.001943 -0.111077 -0.223547 -0.172331 -0.187409 0.198492 -0.431283 -0.439158 -0.151451 -0.287556 -0.536897 -0.498641 -0.979289 0.745538 -0.520568 -0.281445 0.008041 0.285177 -0.255318 0.406497 0.503910 -0.613984 -0.225882 -0.236287 0.211999 0.303090 0.197435 0.199094 0.169304 0.153690 0.147984 0.418117 0.146979 0.345671 0.142900 0.162359 0.160446 0.165649 0.182369 0.171174 0.166466 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 S S O O O O O O O N N N N N C C C C C C C C C C C C C C 0.447448 0.356313 -0.140863 -0.105101 0.001943 -0.111077 -0.223547 -0.172331 -0.187409 0.198492 -0.013166 -0.093486 -0.151451 -0.287556 -0.536897 0.016447 -0.979289 0.942972 0.001521 -0.133461 0.155021 0.285177 -0.255318 0.406497 0.503910 -0.471084 0.262571 0.283722 -0.00000 2.95642049e+00 -1.71010970e+00 1.28812852e+00 3.35114970e+02 4.31266509e+00 2.45692876e+02 2.05519125e+01 -2.85345582e+00 2.27006846e+02 -1.5397 0.0020 0.0021 0.0026 1.5120 2.0782 12.1851 19.7082 26.4050 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.1727 19.7047 26.4026 52.8978 58.6103 71.1211 74.4088 89.7340 93.0599 104.6025 126.5171 128.5539 151.6325 173.8174 175.6969 181.0472 184.4805 208.4768 213.8482 223.3135 224.5770 229.1869 237.3219 250.9270 262.3929 267.3465 283.9740 328.4631 330.8491 333.9882 350.7096 371.0785 389.1681 425.1303 435.9676 466.8199 484.4787 503.8483 519.0789 534.8595 554.8566 585.4199 612.7143 622.5408 631.1939 647.6616 679.9785 690.3437 696.7327 706.2612 736.7191 757.3602 761.0606 770.8966 780.5592 797.0066 802.7766 827.2462 829.6225 880.2498 936.7228 982.0015 985.3292 996.3261 1008.9500 1021.8388 1027.7917 1042.5109 1065.2381 1072.0870 1076.0617 1076.5155 1106.2242 1117.0260 1118.2908 1154.3115 1159.2981 1164.3952 1171.9667 1188.8583 1218.0523 1222.7672 1249.9501 1254.6289 1259.0265 1288.0886 1304.4461 1324.2646 1326.7619 1337.7301 1372.7356 1406.4587 1419.5415 1426.1036 1444.8677 1460.7683 1468.4089 1480.2919 1486.0196 1486.5139 1493.0425 1494.9641 1497.0389 1502.8760 1508.6987 1528.4562 1535.4158 1592.3284 1603.8320 1604.4508 1640.0339 1761.7827 3042.2242 3042.8583 3045.5996 3080.1862 3105.0109 3116.1379 3122.2807 3138.2235 3151.7436 3155.5257 3158.9222 3167.5085 3190.5600 3202.4707 3241.0706 3270.7980 3616.1283 7.1847 5.2430 8.0923 5.7286 6.0199 5.4516 3.0195 3.6811 5.9141 7.4355 3.6367 6.7740 5.8896 7.1163 1.5207 2.4351 4.4981 2.8058 2.6899 1.3436 3.6956 6.8231 6.2710 4.6633 2.0325 5.5773 7.8468 5.5732 5.5933 5.1062 8.8736 5.0528 4.2696 8.6800 7.1363 7.7370 6.7879 6.1501 6.8547 4.4510 9.1694 8.5189 1.8564 2.0955 5.7711 7.1171 7.2935 3.4924 5.0664 8.3472 1.9603 4.8271 7.5979 4.7824 5.0720 2.6323 1.2198 1.3078 2.2868 3.6268 6.5723 1.9043 1.3714 6.4801 9.4711 1.3609 7.2722 8.5837 2.0298 3.6659 2.0248 1.8805 3.8074 3.9113 3.2872 1.8789 1.2705 2.1324 1.2674 1.6252 1.6275 2.4278 2.8051 2.3569 2.2950 2.1021 3.7789 7.8781 1.2921 14.9088 2.4225 2.4896 1.1993 2.5388 1.9248 1.9234 1.1049 1.6412 1.4325 1.0453 1.0335 1.0444 1.0604 1.0469 1.2476 2.5051 2.2517 5.0712 8.9483 6.4067 6.8077 7.3809 1.0365 1.0299 1.0306 1.0606 1.1019 1.1073 1.1081 1.1003 1.1060 1.1060 1.1055 1.0902 1.0905 1.0970 1.0941 1.0801 1.0770 0.0006 0.0012 0.0033 0.0094 0.0122 0.0162 0.0098 0.0175 0.0302 0.0479 0.0343 0.0660 0.0798 0.1267 0.0277 0.0470 0.0902 0.0718 0.0725 0.0395 0.1098 0.2112 0.2081 0.1730 0.0824 0.2349 0.3728 0.3543 0.3607 0.3356 0.6430 0.4099 0.3810 0.9243 0.7992 0.9934 0.9387 0.9199 1.0882 0.7502 1.6632 1.7202 0.4106 0.4785 1.3547 1.7589 1.9869 0.9806 1.4490 2.4531 0.6269 1.6313 2.5929 1.6745 1.8207 0.9852 0.4632 0.5273 0.9273 1.6557 3.3978 1.0819 0.7844 3.7899 5.6805 0.8372 4.5261 5.4965 1.3571 2.4825 1.3813 1.2840 2.7451 2.8754 2.4221 1.4750 1.0060 1.7034 1.0256 1.3534 1.4226 2.1387 2.5821 2.1858 2.1434 2.0549 3.7885 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oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction rimsulfuron CONF21 gas Redundant internal coordinates found in file. 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6.875667 4.528965 8.149403 8.148331 8.709596 1.787852 1.785699 0.000000 C14H17N5O7S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 414.3090999999998 AuxInfo=1/0/N:15;16;17;18;19;20;21;22;23;24;25;26;27;28;10;11;12;13;14;3;4;5;6;7;8;9;1;2;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0S0O0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.3937,-.2981,.0748;-1.1841,1.1693,-.7321;-5.4175,-.9652,.8959;-4.6444,1.0498,-.4341;-2.0771,.7518,-1.7933;-.8629,2.5692,-.502;-.4114,-1.7357,-.9502;6.323,-1.4009,.184;3.9806,2.6468,.2037;-.6842,.4894,1.7403;.3279,.4427,-.9709;1.8195,-1.3479,-.7599;4.0678,-1.3872,-.299;2.8906,.6832,-.3059;-2.9066,-.2061,1.1604;-3.9255,-1.4555,-1.2673;-1.6806,.4021,.875;-3.0608,-.7497,2.4359;-4.6013,-1.0524,-2.5719;-2.0198,-.6601,3.3521;-.8456,-.0258,2.9601;.4954,-.9265,-.8967;2.975,-.6393,-.445;5.182,-.7223,.0241;4.017,1.3252,.0314;5.2246,.6597,.2112;6.3031,-2.8266,-.0103;2.7195,3.3281,.0248;-4.2577,-2.4244,-.8922;-2.8398,-1.4372,-1.3442;-4.0007,-1.226,2.6875;-4.2865,-.052,-2.866;-5.6896,-1.0736,-2.4882;-4.3022,-1.7589,-3.3501;-2.1175,-1.0741,4.348;1.1388,1.0023,-.6724;-.0034,.0726,3.6371;1.9269,-2.3528,-.7779;6.1335,1.1762,.4779;5.9931,-3.0742,-1.0269;5.6261,-3.3045,.7;7.3279,-3.1471,.1648;1.9656,2.9468,.7153;2.3632,3.2208,-1.0011;2.9337,4.3723,.2388; 0.3234306 0.0827246 0.0803359 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 734 RedAO= T EigKep= 1.14D-06 NBF= 734 NBsUse= 733 1.00D-06 EigRej= 6.79D-07 NBFU= 733 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 737 735 736 736 737 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -2140.81066482333 -2140.81066482344 -0.000000000117 -2140.81066482 2 2.134692037518e+03 -1.150124729447e+04 3.992853170053e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323445264 LenY= 11322863858 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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0.30328 0.30830 0.31169 0.31178 0.31564 0.32036 0.32195 0.32845 0.33102 0.33346 0.33605 0.33795 0.34431 0.34507 0.34833 0.35218 0.35266 0.35705 0.36081 0.36417 0.36537 0.37051 0.37217 0.37629 0.38029 0.38384 0.39158 0.39288 0.39606 0.40158 0.40805 0.41013 0.41549 0.41978 0.42221 0.42824 0.43186 0.43434 0.43818 0.44060 0.44292 0.44349 0.45294 0.45395 0.45955 0.46540 0.47101 0.47748 0.48111 0.48769 0.50129 0.50221 0.50671 0.51130 0.51521 0.52381 0.52866 0.53264 0.53675 0.54517 0.55017 0.55443 0.56131 0.56428 0.56903 0.57379 0.58173 0.58375 0.59234 0.59391 0.60989 0.61281 0.61474 0.61726 0.62367 0.62549 0.63305 0.63663 0.64619 0.64974 0.65221 0.65689 0.65872 0.66744 0.67276 0.67660 0.67916 0.68392 0.69532 0.70142 0.70432 0.70942 0.71930 0.72000 0.72600 0.72914 0.73268 0.73636 0.74654 0.74984 0.75716 0.76163 0.76775 0.77716 0.78452 0.79150 0.79508 0.80711 0.81193 0.81815 0.82423 0.84061 0.84271 0.84502 0.85419 0.86457 0.86886 0.88512 0.89023 0.89666 0.89988 0.90441 0.91153 0.91501 0.92073 0.92499 0.92908 0.94253 0.94709 0.94841 0.95766 0.95990 0.96780 0.97037 0.97560 0.98031 0.98602 0.99520 0.99867 1.00145 1.01406 1.01621 1.02207 1.02747 1.03745 1.04706 1.04887 1.05455 1.05867 1.06248 1.07108 1.07640 1.08387 1.08883 1.09726 1.10430 1.11323 1.12840 1.13123 1.13947 1.14705 1.15802 1.15988 1.16837 1.18407 1.18745 1.18925 1.19627 1.20111 1.20545 1.20664 1.21692 1.22501 1.22610 1.23268 1.24081 1.24697 1.25481 1.25933 1.26141 1.26941 1.27489 1.28052 1.28716 1.30126 1.30692 1.31061 1.32531 1.33097 1.33691 1.34234 1.34595 1.35799 1.37495 1.39006 1.40111 1.40958 1.42167 1.42948 1.44009 1.44236 1.46795 1.47172 1.48773 1.49414 1.51031 1.51450 1.51974 1.52437 1.52950 1.53744 1.54003 1.54847 1.55692 1.56668 1.57357 1.57802 1.58701 1.59164 1.59366 1.60486 1.61218 1.61638 1.62727 1.63333 1.64297 1.64965 1.65934 1.66225 1.67122 1.67564 1.68172 1.68444 1.68690 1.68930 1.70054 1.70395 1.71332 1.71863 1.72989 1.73750 1.75343 1.76236 1.76809 1.77207 1.78088 1.79280 1.79772 1.81231 1.81309 1.82326 1.83872 1.85366 1.85772 1.87648 1.88302 1.88852 1.89736 1.90306 1.90657 1.91118 1.91565 1.92473 1.93339 1.96474 1.97005 1.97737 1.98223 1.99059 1.99830 2.00771 2.02291 2.02475 2.03705 2.05002 2.06791 2.07820 2.08206 2.09277 2.10199 2.10504 2.11398 2.11438 2.13004 2.13722 2.14501 2.17018 2.17719 2.17987 2.18820 2.20038 2.20433 2.21067 2.22641 2.28598 2.29142 2.31662 2.32615 2.34489 2.34910 2.36269 2.36912 2.39328 2.41188 2.41540 2.42154 2.43423 2.45157 2.46409 2.46992 2.49286 2.49505 2.49876 2.50762 2.51415 2.52050 2.52452 2.52746 2.53502 2.54482 2.55490 2.57433 2.57603 2.59127 2.62233 2.62636 2.64943 2.65211 2.66123 2.66673 2.67838 2.68306 2.68704 2.69784 2.71371 2.72284 2.72660 2.73026 2.73567 2.74000 2.74489 2.75223 2.75872 2.76145 2.79640 2.80346 2.80743 2.81385 2.81874 2.82203 2.83205 2.83476 2.83859 2.84096 2.84695 2.84900 2.85818 2.86168 2.87103 2.88138 2.88358 2.88504 2.89414 2.90809 2.91550 2.93019 2.93414 2.94243 2.95287 2.95768 2.96346 2.97346 2.98994 2.99739 3.01202 3.01437 3.02554 3.02953 3.03092 3.05335 3.05844 3.06686 3.10317 3.11002 3.12125 3.13826 3.14435 3.18861 3.20317 3.20881 3.22170 3.22485 3.25633 3.26938 3.29308 3.31268 3.33670 3.35242 3.37026 3.37851 3.40131 3.40398 3.46104 3.48461 3.49865 3.51491 3.53519 3.54644 3.56089 3.58881 3.60874 3.62083 3.67819 3.69288 3.72299 3.75170 3.75909 3.76584 3.77602 3.79818 3.80235 3.80732 3.84105 3.87759 3.89422 3.91332 3.93430 3.94659 3.95951 3.98080 3.99381 4.01625 4.03358 4.05737 4.06176 4.17181 4.17235 4.27961 4.34077 4.37066 4.41505 4.49224 4.58039 4.68290 4.73372 4.95336 4.98217 4.99863 5.04315 5.05723 5.09376 5.10509 5.10984 5.11852 5.13119 5.14005 5.15959 5.17719 5.19505 5.19859 5.21948 5.25842 5.31772 5.32371 5.35125 5.37010 5.38594 5.75684 5.82154 5.84000 8.21090 8.23691 17.37627 17.38736 17.43007 17.48061 17.56508 17.59850 23.59263 23.71021 23.83874 23.87575 23.88330 23.88805 23.89536 23.90941 23.91346 23.96328 23.97707 24.01584 24.08349 24.10121 35.53342 35.59179 35.63436 35.67587 35.71609 49.89809 49.90514 49.93291 49.93579 49.95349 49.96347 50.02120 189.33651 189.36026 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 S S O O O O O O O N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.447448 0.356313 -0.140863 -0.105101 0.001943 -0.111077 -0.223547 -0.172331 -0.187409 0.198492 -0.431283 -0.439158 -0.151451 -0.287556 -0.536897 -0.498641 -0.979289 0.745538 -0.520568 -0.281445 0.008041 0.285177 -0.255318 0.406497 0.503910 -0.613984 -0.225882 -0.236287 0.211999 0.303090 0.197435 0.199094 0.169304 0.153690 0.147984 0.418117 0.146979 0.345671 0.142900 0.162359 0.160446 0.165649 0.182369 0.171174 0.166466 -0.00000 7.5145 -4.3467 3.2741 9.2780 -193.0350 -173.9589 -164.0773 2.8010 -2.9428 1.4638 -16.0113 3.0649 12.9464 2.8010 -2.9428 1.4638 251.9208 -11.4032 44.7879 71.6159 -99.7921 -38.5560 -29.0893 -17.0032 -3.8681 -11.7779 -14332.4858 -2233.7118 -1787.1951 -385.9981 229.4084 -72.5609 10.1387 -59.2483 -48.6484 -2422.5670 -2524.2923 -723.5492 85.1553 1.8133 46.6284 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTILLA ALCAMI 2024-09-09T00:00:00.000 0 Wavefunction rimsulfuron CONF21 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2140.8106648 RMSD=5.759e-10 Dipole=1.6592902,-2.5145417,2.0610697 Quadrupole=-6.3943606,-0.5603095,6.95467,5.2882021,-6.1032756,4.4811534 PG=C01 [X(C14H17N5O7S2)] 0 -4.0899480921 1.3967088641 -1.123559348 0 -0.4701448922 1.4435554767 -1.0984429669 0 -5.453270418 1.2698517806 -0.5826136292 0 -3.6647914692 2.6649328368 -1.7146643415 0 -1.1836039732 1.2601864094 -2.3455777116 0 0.3134842437 2.6388037412 -0.8281204608 0 -0.8758292618 -1.5421881096 -1.0321798934 0 4.9853417141 -3.609485975 1.8180402698 0 4.4901318457 0.988190178 1.1197881383 0 -0.8647055954 0.9431785276 1.4350855512 0 0.6442642864 0.1805659166 -0.9140782887 0 1.2176539938 -1.9958878423 -0.2738895297 0 3.0958842347 -2.8145762991 0.7607793177 0 2.8651640444 -0.4728617463 0.3927770128 0 -2.9817221483 1.0619218021 0.3110426849 0 -3.8187660606 -0.0107943876 -2.266016203 0 -1.5855088731 1.1265294744 0.3414238468 0 -3.6277940832 0.7806753938 1.5150900208 0 -3.9596502203 0.4479970958 -3.7119469996 0 -2.878234056 0.5891397871 2.6694671314 0 -1.4931027474 0.6836816026 2.5827198437 0 0.2371313815 -1.1308653716 -0.7636446261 0 2.4518543073 -1.737193588 0.3145095509 0 4.2742928163 -2.5795470816 1.3474470132 0 4.0420790301 -0.2615654224 0.9969288321 0 4.8130233338 -1.301916176 1.5037681896 0 4.4513032529 -4.9365637 1.6618807673 0 3.6777455241 2.0631015092 0.5993379032 0 -4.5824444143 -0.7297752144 -1.9663873932 0 -2.8277586517 -0.4096203974 -2.0561587255 0 -4.7097343317 0.7260762426 1.5237064582 0 -3.2177225673 1.2124996244 -3.9388148059 0 -4.9556670448 0.8459075669 -3.9158106928 0 -3.7917364727 -0.410980772 -4.3662714283 0 -3.3583335275 0.3706560623 3.6152096218 0 1.5169636891 0.4291381048 -0.4279896307 0 -0.8617142658 0.5444427612 3.4540125501 0 0.9217714538 -2.9617674782 -0.2374005212 0 5.7632231296 -1.1335660135 1.9860845405 0 4.313033476 -5.176181872 0.6062078572 0 3.4966293984 -5.0331788392 2.1818854821 0 5.1963447976 -5.5922076312 2.1075181589 0 2.6971986479 2.0815785315 1.077739552 0 3.555731126 1.9686170605 -0.4809799786 0 4.2298594263 2.9695787995 0.8352069486 Gaussian 16 9-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C14H17N5O7S2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 414.3090999999998 AuxInfo=1/0/N:15;16;17;18;19;20;21;22;23;24;25;26;27;28;10;11;12;13;14;3;4;5;6;7;8;9;1;2;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0S0O0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.0899,1.3967,-1.1236;-.4701,1.4436,-1.0984;-5.4533,1.2699,-.5826;-3.6648,2.6649,-1.7147;-1.1836,1.2602,-2.3456;.3135,2.6388,-.8281;-.8758,-1.5422,-1.0322;4.9853,-3.6095,1.818;4.4901,.9882,1.1198;-.8647,.9432,1.4351;.6443,.1806,-.9141;1.2177,-1.9959,-.2739;3.0959,-2.8146,.7608;2.8652,-.4729,.3928;-2.9817,1.0619,.311;-3.8188,-.0108,-2.266;-1.5855,1.1265,.3414;-3.6278,.7807,1.5151;-3.9596,.448,-3.7119;-2.8782,.5891,2.6695;-1.4931,.6837,2.5827;.2371,-1.1309,-.7636;2.4519,-1.7372,.3145;4.2743,-2.5795,1.3474;4.0421,-.2616,.9969;4.813,-1.3019,1.5038;4.4513,-4.9366,1.6619;3.6777,2.0631,.5993;-4.5824,-.7298,-1.9664;-2.8278,-.4096,-2.0562;-4.7097,.7261,1.5237;-3.2177,1.2125,-3.9388;-4.9557,.8459,-3.9158;-3.7917,-.411,-4.3663;-3.3583,.3707,3.6152;1.517,.4291,-.428;-.8617,.5444,3.454;.9218,-2.9618,-.2374;5.7632,-1.1336,1.9861;4.313,-5.1762,.6062;3.4966,-5.0332,2.1819;5.1963,-5.5922,2.1075;2.6972,2.0816,1.0777;3.5557,1.9686,-.481;4.2299,2.9696,.8352; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum rimsulfuron CONF21 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 32 32 16 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 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6.875667 4.528965 8.149403 8.148331 8.709596 1.787852 1.785699 0.000000 C14H17N5O7S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 414.3090999999998 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0.3234306 0.0827246 0.0803359 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 734 RedAO= T EigKep= 1.14D-06 NBF= 734 NBsUse= 733 1.00D-06 EigRej= 6.79D-07 NBFU= 733 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 737 735 736 736 737 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -2140.81066482334 -2140.81066482335 -0.000000000009 -2140.81066482 2 2.134692037518e+03 -1.150124729447e+04 3.992853170053e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323445264 LenY= 11322863858 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.3273 286.52 0.0167 0.000 112 113 0.70460 -2140.65163933 2 Singlet-A 4.5544 272.23 0.0001 0.000 112 114 0.70464 3 Singlet-A 4.6076 269.09 0.0005 0.000 105 113 -0.13557 106 113 -0.17117 110 113 0.17447 111 113 0.62951 4 Singlet-A 4.8083 257.86 0.0038 0.000 105 114 -0.12487 106 114 -0.15400 110 114 0.13989 111 114 0.64463 5 Singlet-A 4.9907 248.43 0.0149 0.000 106 113 -0.16844 107 113 0.13937 107 114 0.10287 110 113 0.59172 111 113 -0.24431 6 Singlet-A 5.1487 240.81 0.1665 0.000 106 113 0.12241 109 113 0.21503 109 115 -0.11051 110 113 0.11441 112 115 0.55801 112 116 0.26070 7 Singlet-A 5.1821 239.25 0.0316 0.000 105 113 0.28542 106 113 0.38683 107 113 -0.18055 108 113 0.28500 110 113 0.22865 111 113 0.16380 112 115 -0.19729 8 Singlet-A 5.2072 238.10 0.0026 0.000 105 114 -0.14695 106 114 -0.12691 107 114 0.14329 110 114 0.59822 111 114 -0.21580 9 Singlet-A 5.2723 235.16 0.0415 0.000 105 113 0.15624 106 113 -0.25708 107 113 0.21530 108 113 0.39423 108 115 -0.17352 110 113 -0.12086 112 115 -0.13771 112 116 0.33326 10 Singlet-A 5.2888 234.43 0.0778 0.000 104 113 -0.13164 105 113 -0.21328 107 113 -0.31636 108 113 -0.11433 109 113 -0.25630 109 115 -0.12521 112 115 -0.11060 112 116 0.38842 PT30741.500S Mon Sep 9 10:59:33 2024 -89.09063 -89.05242 -19.19049 -19.19030 -19.13926 -19.13873 -19.12660 -19.11789 -19.11667 -14.38688 -14.37114 -14.36184 -14.34456 -14.33932 -10.34523 -10.32316 -10.30921 -10.30742 -10.28304 -10.25393 -10.25027 -10.24413 -10.23996 -10.23353 -10.22572 -10.20832 -10.19816 -10.16924 -8.15181 -8.11683 -6.11504 -6.11380 -6.11288 -6.07922 -6.07917 -6.07737 -1.14869 -1.11887 -1.11346 -1.11224 -1.09530 -1.03804 -1.03619 -1.00762 -1.00281 -0.96517 -0.94093 -0.91996 -0.85716 -0.82594 -0.82221 -0.79859 -0.76410 -0.73764 -0.72381 -0.71185 -0.70041 -0.67854 -0.66394 -0.64996 -0.62618 -0.60491 -0.59911 -0.59191 -0.57630 -0.55632 -0.54682 -0.53865 -0.52956 -0.52220 -0.51680 -0.51440 -0.50919 -0.49826 -0.49627 -0.48639 -0.48592 -0.47820 -0.47224 -0.46397 -0.45964 -0.45626 -0.44919 -0.44608 -0.44038 -0.43941 -0.43792 -0.40668 -0.39292 -0.39006 -0.38942 -0.38589 -0.38078 -0.37519 -0.36663 -0.36092 -0.35575 -0.35340 -0.33986 -0.33647 -0.33334 -0.32732 -0.32334 -0.31551 -0.31272 -0.31176 -0.30816 -0.30522 -0.30348 -0.29929 -0.29371 -0.26167 -0.08536 -0.07794 -0.05390 -0.03995 -0.01771 -0.00665 0.00030 0.00286 0.00721 0.01212 0.01418 0.01876 0.01992 0.02764 0.02894 0.03331 0.03538 0.03693 0.04208 0.04446 0.04835 0.04945 0.05089 0.05315 0.05845 0.06042 0.06168 0.06668 0.06782 0.07112 0.07351 0.07688 0.08020 0.08396 0.08608 0.09134 0.09304 0.09608 0.09712 0.10106 0.10422 0.10520 0.10555 0.11126 0.11335 0.11826 0.12149 0.12287 0.12895 0.12963 0.13141 0.13447 0.13655 0.13718 0.14019 0.14080 0.14354 0.14490 0.14690 0.15246 0.15483 0.15524 0.15829 0.16224 0.16678 0.17041 0.17413 0.17584 0.17750 0.18312 0.18408 0.18488 0.18918 0.19186 0.19341 0.19444 0.19825 0.20151 0.20535 0.20868 0.21071 0.21441 0.21685 0.22087 0.22290 0.22585 0.22813 0.22835 0.23239 0.23391 0.23663 0.24054 0.24194 0.24531 0.24771 0.25037 0.25365 0.25714 0.26008 0.26139 0.26462 0.26569 0.26872 0.27143 0.27289 0.28032 0.28101 0.28331 0.28658 0.29122 0.29222 0.29303 0.29695 0.30036 0.30113 0.30328 0.30830 0.31169 0.31178 0.31564 0.32036 0.32195 0.32845 0.33102 0.33346 0.33605 0.33795 0.34431 0.34507 0.34833 0.35218 0.35266 0.35705 0.36081 0.36417 0.36537 0.37051 0.37217 0.37629 0.38029 0.38384 0.39158 0.39288 0.39606 0.40158 0.40805 0.41013 0.41549 0.41978 0.42221 0.42824 0.43186 0.43434 0.43818 0.44060 0.44292 0.44349 0.45294 0.45395 0.45955 0.46540 0.47101 0.47748 0.48111 0.48769 0.50129 0.50221 0.50671 0.51130 0.51521 0.52381 0.52866 0.53264 0.53675 0.54517 0.55017 0.55443 0.56131 0.56428 0.56903 0.57379 0.58173 0.58375 0.59234 0.59391 0.60989 0.61281 0.61474 0.61726 0.62367 0.62549 0.63305 0.63663 0.64619 0.64974 0.65221 0.65689 0.65872 0.66744 0.67276 0.67660 0.67916 0.68392 0.69532 0.70142 0.70432 0.70942 0.71930 0.72000 0.72600 0.72914 0.73268 0.73636 0.74654 0.74984 0.75716 0.76163 0.76775 0.77716 0.78452 0.79150 0.79508 0.80711 0.81193 0.81815 0.82423 0.84061 0.84271 0.84502 0.85419 0.86457 0.86886 0.88512 0.89023 0.89666 0.89988 0.90441 0.91153 0.91501 0.92073 0.92499 0.92908 0.94253 0.94709 0.94841 0.95766 0.95990 0.96780 0.97037 0.97560 0.98031 0.98602 0.99520 0.99867 1.00145 1.01406 1.01621 1.02207 1.02747 1.03745 1.04706 1.04887 1.05455 1.05867 1.06248 1.07108 1.07640 1.08387 1.08883 1.09726 1.10430 1.11323 1.12840 1.13123 1.13947 1.14705 1.15802 1.15988 1.16837 1.18407 1.18745 1.18925 1.19627 1.20111 1.20545 1.20664 1.21692 1.22501 1.22610 1.23268 1.24081 1.24697 1.25481 1.25933 1.26141 1.26941 1.27489 1.28052 1.28716 1.30126 1.30692 1.31061 1.32531 1.33097 1.33691 1.34234 1.34595 1.35799 1.37495 1.39006 1.40111 1.40958 1.42167 1.42948 1.44009 1.44236 1.46795 1.47172 1.48773 1.49414 1.51031 1.51450 1.51974 1.52437 1.52950 1.53744 1.54003 1.54847 1.55692 1.56668 1.57357 1.57802 1.58701 1.59164 1.59366 1.60486 1.61218 1.61638 1.62727 1.63333 1.64297 1.64965 1.65934 1.66225 1.67122 1.67564 1.68172 1.68444 1.68690 1.68930 1.70054 1.70395 1.71332 1.71863 1.72989 1.73750 1.75343 1.76236 1.76809 1.77207 1.78088 1.79280 1.79772 1.81231 1.81309 1.82326 1.83872 1.85366 1.85772 1.87648 1.88302 1.88852 1.89736 1.90306 1.90657 1.91118 1.91565 1.92473 1.93339 1.96474 1.97005 1.97737 1.98223 1.99059 1.99830 2.00771 2.02291 2.02475 2.03705 2.05002 2.06791 2.07820 2.08206 2.09277 2.10199 2.10504 2.11398 2.11438 2.13004 2.13722 2.14501 2.17018 2.17719 2.17987 2.18820 2.20038 2.20433 2.21067 2.22641 2.28598 2.29142 2.31662 2.32615 2.34489 2.34910 2.36269 2.36912 2.39328 2.41188 2.41540 2.42154 2.43423 2.45157 2.46409 2.46992 2.49286 2.49505 2.49876 2.50762 2.51415 2.52050 2.52452 2.52746 2.53502 2.54482 2.55490 2.57433 2.57603 2.59127 2.62233 2.62636 2.64943 2.65211 2.66123 2.66673 2.67838 2.68306 2.68704 2.69784 2.71371 2.72284 2.72660 2.73026 2.73567 2.74000 2.74489 2.75223 2.75872 2.76145 2.79640 2.80346 2.80743 2.81385 2.81874 2.82203 2.83205 2.83476 2.83859 2.84096 2.84695 2.84900 2.85818 2.86168 2.87103 2.88138 2.88358 2.88504 2.89414 2.90809 2.91550 2.93019 2.93414 2.94243 2.95287 2.95768 2.96346 2.97346 2.98994 2.99739 3.01202 3.01437 3.02554 3.02953 3.03092 3.05335 3.05844 3.06686 3.10317 3.11002 3.12125 3.13826 3.14435 3.18861 3.20317 3.20881 3.22170 3.22485 3.25633 3.26938 3.29308 3.31268 3.33670 3.35242 3.37026 3.37851 3.40131 3.40398 3.46104 3.48461 3.49865 3.51491 3.53519 3.54644 3.56089 3.58881 3.60874 3.62083 3.67819 3.69288 3.72299 3.75170 3.75909 3.76584 3.77602 3.79818 3.80235 3.80732 3.84105 3.87759 3.89422 3.91332 3.93430 3.94659 3.95951 3.98080 3.99381 4.01625 4.03358 4.05737 4.06176 4.17181 4.17235 4.27961 4.34077 4.37066 4.41505 4.49224 4.58039 4.68290 4.73372 4.95336 4.98217 4.99863 5.04315 5.05723 5.09376 5.10509 5.10984 5.11852 5.13119 5.14005 5.15959 5.17719 5.19505 5.19859 5.21948 5.25842 5.31772 5.32371 5.35125 5.37010 5.38594 5.75684 5.82154 5.84000 8.21090 8.23691 17.37627 17.38736 17.43007 17.48061 17.56508 17.59850 23.59263 23.71021 23.83874 23.87575 23.88330 23.88805 23.89536 23.90941 23.91346 23.96328 23.97707 24.01584 24.08349 24.10121 35.53342 35.59179 35.63436 35.67587 35.71609 49.89809 49.90514 49.93291 49.93579 49.95349 49.96347 50.02120 189.33651 189.36026 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 S S O O O O O O O N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.447448 0.356313 -0.140863 -0.105101 0.001943 -0.111077 -0.223547 -0.172331 -0.187409 0.198492 -0.431283 -0.439158 -0.151451 -0.287556 -0.536897 -0.498641 -0.979289 0.745538 -0.520568 -0.281445 0.008041 0.285177 -0.255318 0.406497 0.503910 -0.613984 -0.225882 -0.236287 0.211999 0.303090 0.197435 0.199094 0.169304 0.153690 0.147984 0.418117 0.146979 0.345671 0.142900 0.162359 0.160446 0.165649 0.182369 0.171174 0.166466 -0.00000 7.5145 -4.3467 3.2741 9.2780 -193.0350 -173.9589 -164.0773 2.8010 -2.9428 1.4638 -16.0113 3.0649 12.9464 2.8010 -2.9428 1.4638 251.9208 -11.4032 44.7879 71.6159 -99.7921 -38.5560 -29.0893 -17.0032 -3.8681 -11.7779 -14332.4858 -2233.7118 -1787.1951 -385.9981 229.4084 -72.5609 10.1387 -59.2483 -48.6484 -2422.5670 -2524.2923 -723.5492 85.1553 1.8133 46.6284 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTILLA ALCAMI 2024-09-09T00:00:00.000 0 Electronic spectrum rimsulfuronCONF21 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2140.8106648 RMSD=5.922e-10 PG=C01 [X(C14H17N5O7S2)] 0 -4.0899480921 1.3967088641 -1.123559348 0 -0.4701448922 1.4435554767 -1.0984429669 0 -5.453270418 1.2698517806 -0.5826136292 0 -3.6647914692 2.6649328368 -1.7146643415 0 -1.1836039732 1.2601864094 -2.3455777116 0 0.3134842437 2.6388037412 -0.8281204608 0 -0.8758292618 -1.5421881096 -1.0321798934 0 4.9853417141 -3.609485975 1.8180402698 0 4.4901318457 0.988190178 1.1197881383 0 -0.8647055954 0.9431785276 1.4350855512 0 0.6442642864 0.1805659166 -0.9140782887 0 1.2176539938 -1.9958878423 -0.2738895297 0 3.0958842347 -2.8145762991 0.7607793177 0 2.8651640444 -0.4728617463 0.3927770128 0 -2.9817221483 1.0619218021 0.3110426849 0 -3.8187660606 -0.0107943876 -2.266016203 0 -1.5855088731 1.1265294744 0.3414238468 0 -3.6277940832 0.7806753938 1.5150900208 0 -3.9596502203 0.4479970958 -3.7119469996 0 -2.878234056 0.5891397871 2.6694671314 0 -1.4931027474 0.6836816026 2.5827198437 0 0.2371313815 -1.1308653716 -0.7636446261 0 2.4518543073 -1.737193588 0.3145095509 0 4.2742928163 -2.5795470816 1.3474470132 0 4.0420790301 -0.2615654224 0.9969288321 0 4.8130233338 -1.301916176 1.5037681896 0 4.4513032529 -4.9365637 1.6618807673 0 3.6777455241 2.0631015092 0.5993379032 0 -4.5824444143 -0.7297752144 -1.9663873932 0 -2.8277586517 -0.4096203974 -2.0561587255 0 -4.7097343317 0.7260762426 1.5237064582 0 -3.2177225673 1.2124996244 -3.9388148059 0 -4.9556670448 0.8459075669 -3.9158106928 0 -3.7917364727 -0.410980772 -4.3662714283 0 -3.3583335275 0.3706560623 3.6152096218 0 1.5169636891 0.4291381048 -0.4279896307 0 -0.8617142658 0.5444427612 3.4540125501 0 0.9217714538 -2.9617674782 -0.2374005212 0 5.7632231296 -1.1335660135 1.9860845405 0 4.313033476 -5.176181872 0.6062078572 0 3.4966293984 -5.0331788392 2.1818854821 0 5.1963447976 -5.5922076312 2.1075181589 0 2.6971986479 2.0815785315 1.077739552 0 3.555731126 1.9686170605 -0.4809799786 0 4.2298594263 2.9695787995 0.8352069486 Gaussian 16 9-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C14H17N5O7S2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 414.3090999999998 AuxInfo=1/0/N:15;16;17;18;19;20;21;22;23;24;25;26;27;28;10;11;12;13;14;3;4;5;6;7;8;9;1;2;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0S0O0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.0899,1.3967,-1.1236;-.4701,1.4436,-1.0984;-5.4533,1.2699,-.5826;-3.6648,2.6649,-1.7147;-1.1836,1.2602,-2.3456;.3135,2.6388,-.8281;-.8758,-1.5422,-1.0322;4.9853,-3.6095,1.818;4.4901,.9882,1.1198;-.8647,.9432,1.4351;.6443,.1806,-.9141;1.2177,-1.9959,-.2739;3.0959,-2.8146,.7608;2.8652,-.4729,.3928;-2.9817,1.0619,.311;-3.8188,-.0108,-2.266;-1.5855,1.1265,.3414;-3.6278,.7807,1.5151;-3.9596,.448,-3.7119;-2.8782,.5891,2.6695;-1.4931,.6837,2.5827;.2371,-1.1309,-.7636;2.4519,-1.7372,.3145;4.2743,-2.5795,1.3474;4.0421,-.2616,.9969;4.813,-1.3019,1.5038;4.4513,-4.9366,1.6619;3.6777,2.0631,.5993;-4.5824,-.7298,-1.9664;-2.8278,-.4096,-2.0562;-4.7097,.7261,1.5237;-3.2177,1.2125,-3.9388;-4.9557,.8459,-3.9158;-3.7917,-.411,-4.3663;-3.3583,.3707,3.6152;1.517,.4291,-.428;-.8617,.5444,3.454;.9218,-2.9618,-.2374;5.7632,-1.1336,1.9861;4.313,-5.1762,.6062;3.4966,-5.0332,2.1819;5.1963,-5.5922,2.1075;2.6972,2.0816,1.0777;3.5557,1.9686,-.481;4.2299,2.9696,.8352; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point rimsulfuron CONF21 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 32 32 16 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1429 A 1261 A 1261 1839 1429 112 112 3232.9495126460 45 45 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0580905721 0.000000 3.620193 0.000000 1.472197 5.012763 0.000000 1.462380 3.475235 2.535044 0.000000 3.155757 1.448445 4.619328 2.920215 0.000000 4.584790 1.454568 5.932096 4.075944 2.538609 0.000000 4.356148 3.013907 5.390978 5.093522 3.110151 4.351643 0.000000 10.773852 7.987580 11.770119 11.254916 8.894117 8.238297 6.837456 0.000000 8.877909 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6.133809 4.729607 1.398037 3.616585 0.000000 2.748737 4.152194 2.823476 3.739399 4.594426 4.947419 4.411076 9.672197 8.130194 2.769019 4.950906 5.864138 7.661767 6.707417 1.395077 3.867772 2.380764 0.000000 2.759852 4.471933 3.563576 2.998480 3.198914 5.601408 4.544441 11.271948 9.748656 6.026262 5.394035 6.678120 8.968290 8.017158 4.185414 1.523501 4.746237 5.248116 0.000000 4.062938 4.552589 4.203595 4.914082 5.335986 5.159584 4.717454 8.954843 7.540130 2.388166 5.041500 5.667629 7.135717 6.268795 2.407571 5.059992 2.716562 1.389645 6.473935 0.000000 4.581323 3.895486 5.103514 5.206640 4.971545 4.326672 4.289874 7.809370 6.167008 1.333899 4.129051 4.763246 6.051122 5.012777 2.742184 5.422292 2.286495 2.388755 6.764779 1.391061 0.000000 5.024121 2.690720 6.178745 5.526077 3.199708 3.770994 1.216544 5.945936 5.111333 3.217160 1.381390 1.396262 3.651194 2.945647 4.040332 4.467884 3.104678 4.876912 5.366402 4.944712 4.181441 0.000000 7.394901 4.544412 8.505184 7.804461 5.410814 5.002757 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6.218002 6.875667 4.528965 8.149403 8.148331 8.709596 1.787852 1.785699 0.000000 C14H17N5O7S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 414.3090999999998 AuxInfo=1/0/N:15;16;17;18;19;20;21;22;23;24;25;26;27;28;10;11;12;13;14;3;4;5;6;7;8;9;1;2;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nS0S0O0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.3937,-.2981,.0748;-1.1841,1.1693,-.7321;-5.4175,-.9652,.8959;-4.6444,1.0498,-.4341;-2.0771,.7518,-1.7933;-.8629,2.5692,-.502;-.4114,-1.7357,-.9502;6.323,-1.4009,.184;3.9806,2.6468,.2037;-.6842,.4894,1.7403;.3279,.4427,-.9709;1.8195,-1.3479,-.7599;4.0678,-1.3872,-.299;2.8906,.6832,-.3059;-2.9066,-.2061,1.1604;-3.9255,-1.4555,-1.2673;-1.6806,.4021,.875;-3.0608,-.7497,2.4359;-4.6013,-1.0524,-2.5719;-2.0198,-.6601,3.3521;-.8456,-.0258,2.9601;.4954,-.9265,-.8967;2.975,-.6393,-.445;5.182,-.7223,.0241;4.017,1.3252,.0314;5.2246,.6597,.2112;6.3031,-2.8266,-.0103;2.7195,3.3281,.0248;-4.2577,-2.4244,-.8922;-2.8398,-1.4372,-1.3442;-4.0007,-1.226,2.6875;-4.2865,-.052,-2.866;-5.6896,-1.0736,-2.4882;-4.3022,-1.7589,-3.3501;-2.1175,-1.0741,4.348;1.1388,1.0023,-.6724;-.0034,.0726,3.6371;1.9269,-2.3528,-.7779;6.1335,1.1762,.4779;5.9931,-3.0742,-1.0269;5.6261,-3.3045,.7;7.3279,-3.1471,.1648;1.9656,2.9468,.7153;2.3632,3.2208,-1.0011;2.9337,4.3723,.2388; 0.3234306 0.0827246 0.0803359 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 1261 RedAO= T EigKep= 1.01D-06 NBF= 1261 NBsUse= 1259 1.00D-06 EigRej= 8.08D-07 NBFU= 1259 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1372 1372 1372 1372 1372 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -2140.81569566434 -2141.00065988251 -0.184964218172 -2140.99163855809 0.009021324419 -2141.00558222286 -0.013943664770 -2141.00595786383 -0.000375640965 -2141.00600290920 -0.000045045367 -2141.00600990504 -0.000006995840 -2141.00601065812 -0.000000753088 -2141.00601074345 -0.000000085323 -2141.00601075588 -0.000000012435 -2141.00601075674 -0.000000000855 -2141.00601075687 -0.000000000131 -2141.00601075650 0.000000000367 -2141.00601076 13 2.133966139677e+03 -1.150213440219e+04 3.994270829682e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11320512504 LenY= 11318469034 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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0.69828 0.70078 0.70285 0.70678 0.71232 0.71329 0.71669 0.71876 0.71931 0.72195 0.72824 0.73394 0.73453 0.74041 0.74331 0.74790 0.75295 0.75389 0.75686 0.75983 0.76155 0.76775 0.77543 0.77702 0.78142 0.78458 0.78950 0.79457 0.80214 0.80466 0.80726 0.81069 0.81263 0.81737 0.82672 0.83350 0.83716 0.84056 0.84806 0.84860 0.85357 0.85767 0.86192 0.86550 0.87028 0.87424 0.88060 0.88256 0.88619 0.88966 0.89340 0.89811 0.90364 0.90793 0.91906 0.91958 0.92754 0.92928 0.93274 0.93768 0.94207 0.94892 0.95046 0.95627 0.95809 0.96252 0.96530 0.97417 0.97657 0.97927 0.98287 0.98694 0.98970 0.99303 0.99558 1.00344 1.00687 1.01251 1.01383 1.01809 1.02850 1.03030 1.03587 1.04002 1.04426 1.04771 1.05304 1.05674 1.05894 1.06149 1.06837 1.07080 1.07328 1.07939 1.08604 1.08740 1.09024 1.09401 1.09773 1.10151 1.10497 1.11073 1.11317 1.11747 1.12235 1.12523 1.12877 1.13136 1.13366 1.13671 1.14197 1.14507 1.15258 1.15423 1.15845 1.16098 1.16435 1.16701 1.16974 1.17430 1.17722 1.18278 1.18703 1.18837 1.19313 1.19748 1.20205 1.20667 1.20901 1.21355 1.21664 1.21921 1.22141 1.22520 1.22522 1.22954 1.23527 1.23919 1.24151 1.24732 1.24844 1.24982 1.25334 1.26187 1.26387 1.26695 1.27085 1.27543 1.27958 1.28458 1.28823 1.29102 1.29691 1.29807 1.30340 1.30655 1.31058 1.31393 1.31755 1.32338 1.32603 1.33311 1.33794 1.34433 1.34636 1.35059 1.35442 1.35771 1.36323 1.36599 1.37217 1.37598 1.37950 1.38350 1.39283 1.39817 1.40084 1.40218 1.40994 1.41188 1.41766 1.42366 1.42678 1.43381 1.43522 1.44691 1.44987 1.45441 1.45560 1.46093 1.46794 1.47018 1.47768 1.48717 1.48811 1.49619 1.49777 1.50237 1.51162 1.51508 1.52129 1.52348 1.53233 1.53373 1.53982 1.54491 1.54765 1.55338 1.56003 1.56849 1.56991 1.57407 1.58161 1.58784 1.59439 1.59950 1.60286 1.61004 1.61582 1.62264 1.63008 1.63734 1.64627 1.65330 1.65874 1.67019 1.67144 1.67989 1.69382 1.69845 1.70459 1.71496 1.72853 1.73800 1.74209 1.75194 1.75468 1.76041 1.76429 1.77477 1.78084 1.78678 1.78687 1.80289 1.80764 1.81085 1.82305 1.82783 1.84280 1.84709 1.85350 1.85422 1.85628 1.87672 1.87979 1.89572 1.90763 1.91263 1.91642 1.92049 1.92900 1.93660 1.94504 1.94641 1.95003 1.95455 1.95667 1.96717 1.96983 1.98122 1.98481 1.99729 1.99861 2.00940 2.01456 2.03223 2.03684 2.04115 2.05002 2.05631 2.06513 2.07000 2.07595 2.07761 2.08022 2.08716 2.09344 2.09785 2.11256 2.11519 2.12372 2.13796 2.15019 2.15611 2.15975 2.16567 2.17102 2.17379 2.17808 2.19052 2.19485 2.20366 2.20516 2.21002 2.21461 2.22726 2.23039 2.24514 2.25415 2.26272 2.26769 2.27601 2.28905 2.29179 2.30366 2.31421 2.32268 2.33101 2.34478 2.35036 2.36605 2.36775 2.37423 2.38189 2.38790 2.40766 2.41790 2.42142 2.42888 2.43657 2.44106 2.45319 2.46557 2.47328 2.50225 2.50703 2.52003 2.52507 2.53289 2.54036 2.55602 2.56538 2.57300 2.58185 2.58748 2.60391 2.61282 2.62225 2.62805 2.64051 2.64757 2.66372 2.67573 2.68191 2.69186 2.70470 2.71920 2.73338 2.73964 2.74823 2.76075 2.77745 2.78672 2.79001 2.79700 2.80912 2.81080 2.82306 2.83229 2.83655 2.84089 2.84875 2.85900 2.86556 2.86715 2.87314 2.87562 2.88753 2.89586 2.90635 2.90660 2.91158 2.91623 2.92230 2.92808 2.93263 2.94019 2.94567 2.95325 2.95671 2.96171 2.96521 2.96917 2.97301 2.97610 2.98826 2.99302 2.99594 3.00850 3.02248 3.02475 3.02978 3.03911 3.04154 3.04754 3.05895 3.06520 3.08169 3.08993 3.09423 3.10876 3.11798 3.12390 3.13251 3.14707 3.16249 3.16774 3.17351 3.18172 3.19070 3.20315 3.21032 3.22121 3.23225 3.23758 3.24046 3.24697 3.25395 3.26032 3.26881 3.27810 3.27984 3.28833 3.29817 3.30360 3.30468 3.31526 3.31858 3.32029 3.33065 3.33895 3.34772 3.35007 3.36337 3.36751 3.38106 3.38162 3.38501 3.39408 3.39793 3.40427 3.40798 3.42564 3.43378 3.44083 3.44882 3.45197 3.47058 3.47473 3.48649 3.49697 3.50645 3.52171 3.52790 3.53010 3.54134 3.54530 3.54888 3.55157 3.55575 3.56257 3.56442 3.57149 3.57574 3.58536 3.59180 3.59591 3.60929 3.61335 3.61969 3.62155 3.62608 3.63163 3.64092 3.64851 3.65677 3.66357 3.66482 3.67455 3.67806 3.67909 3.68683 3.69680 3.70417 3.71082 3.72399 3.73597 3.73871 3.74378 3.74594 3.75760 3.76497 3.77342 3.78208 3.78792 3.79387 3.79582 3.80771 3.81817 3.82046 3.82570 3.83901 3.83949 3.84707 3.85673 3.86225 3.86799 3.88649 3.89641 3.89985 3.91000 3.92800 3.93447 3.94107 3.94425 3.95151 3.95577 3.96600 3.99078 4.00626 4.02303 4.03592 4.05304 4.06349 4.07183 4.07356 4.08163 4.09319 4.09453 4.11479 4.13132 4.15011 4.15474 4.15618 4.16443 4.17294 4.18650 4.19809 4.20314 4.20882 4.21226 4.21825 4.22629 4.23442 4.23949 4.24549 4.25583 4.26805 4.27613 4.28042 4.29107 4.31716 4.32269 4.32617 4.32725 4.33059 4.33465 4.34443 4.34974 4.35574 4.36025 4.37390 4.37753 4.38644 4.39010 4.40436 4.41398 4.42074 4.43822 4.44406 4.45145 4.45379 4.46371 4.46862 4.47047 4.47727 4.49019 4.50376 4.50619 4.51956 4.52907 4.53767 4.53892 4.54643 4.56254 4.57708 4.57844 4.59505 4.60352 4.61723 4.63434 4.64252 4.64966 4.65220 4.65612 4.66128 4.68016 4.68204 4.69206 4.69623 4.70189 4.71575 4.72060 4.74109 4.74973 4.77447 4.79652 4.80639 4.82085 4.86937 4.88124 4.88627 4.92456 4.94126 4.96076 4.97962 4.98666 5.00865 5.02722 5.03839 5.04331 5.05010 5.05765 5.05923 5.07245 5.08162 5.08582 5.09375 5.09761 5.10212 5.10377 5.10957 5.13060 5.13277 5.14496 5.15626 5.16569 5.18589 5.18991 5.20228 5.20698 5.21908 5.22712 5.24808 5.25084 5.25612 5.25754 5.26166 5.27781 5.28872 5.30596 5.31562 5.32491 5.33992 5.34442 5.35364 5.36261 5.37666 5.39045 5.40391 5.41069 5.41629 5.42940 5.43998 5.44892 5.47624 5.48837 5.50722 5.52203 5.53460 5.54002 5.55283 5.57961 5.58599 5.62003 5.62836 5.65413 5.66285 5.67111 5.67767 5.68412 5.68553 5.71041 5.71623 5.73946 5.76025 5.76070 5.76668 5.78450 5.78858 5.79868 5.80748 5.82532 5.83985 5.84106 5.85781 5.87888 5.88891 5.89315 5.91312 5.91774 5.93262 5.93551 5.93871 5.94263 5.94845 5.98115 5.98362 5.99888 6.07849 6.09855 6.12281 6.20030 6.25119 6.31259 6.33913 6.35517 6.37041 6.38637 6.48006 6.53993 6.56182 6.62949 6.64943 6.66893 6.84706 6.85447 6.86348 6.93313 7.00117 7.05886 7.08871 7.12731 7.13666 7.16063 7.17325 7.18835 7.21483 7.22376 7.24601 7.25240 7.25916 7.28023 7.28955 7.30252 7.30769 7.32927 7.33659 7.34092 7.36862 7.37313 7.37714 7.38906 7.39190 7.39783 7.42787 7.43980 7.44623 7.46643 7.48774 7.50272 7.52201 7.54043 7.55110 7.60995 7.62876 7.64381 7.67398 7.68737 7.74764 7.75706 7.81217 7.82912 7.84208 7.85284 7.86648 7.92120 7.92153 7.93873 7.94273 7.94794 7.99477 8.01142 8.02638 8.06880 8.08924 8.12574 8.13266 8.14288 8.17593 8.20096 8.22622 8.25818 8.27286 8.32573 8.34520 8.42657 8.46325 8.53068 8.60415 8.75013 9.13572 9.21435 10.30817 10.32789 10.38098 10.40389 10.43176 10.47319 10.51989 10.54902 10.56791 10.64924 10.66080 10.70209 10.70424 10.72011 10.75178 10.94079 10.98089 11.09860 11.11605 11.15590 11.27761 11.45152 11.47556 11.50667 11.69349 14.35318 14.36658 14.36935 14.38112 14.39389 14.40111 14.40212 14.41550 14.42445 14.43062 14.44142 14.46324 14.46818 14.47074 14.47413 14.48032 14.48718 14.49091 14.51360 14.51474 14.52673 14.52813 14.54000 14.56389 14.66884 14.68768 14.69452 14.80058 14.82157 14.88271 14.99412 15.01651 15.07039 15.09676 15.11656 17.88031 17.91567 17.98623 18.03149 18.20182 18.29668 24.17219 24.20676 24.28566 24.28748 24.45484 24.60897 24.85373 25.15949 25.16712 25.21979 25.22531 25.35362 25.57590 25.64426 35.97120 36.12412 36.30197 36.32742 36.39435 50.09313 50.11957 50.20836 50.21037 50.25032 50.26200 50.48266 190.12224 190.24746 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 S S O O O O O O O N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.788297 0.831761 -0.550791 -0.557657 -0.388246 -0.438744 -0.758424 -0.646824 -0.685161 -0.961185 -0.626541 -0.971380 -1.065454 -1.058522 0.153884 -0.422633 -0.246258 0.689735 -0.431098 -0.135993 0.136021 1.339260 1.390593 0.856502 0.933648 -0.247135 -0.102831 -0.181148 0.152065 0.369593 0.172196 0.188124 0.163665 0.152981 0.147394 0.426279 0.153443 0.250095 0.150023 0.167152 0.165025 0.148900 0.213933 0.183118 0.152340 -0.00000 7.4481 -4.0550 3.1342 9.0411 -189.6035 -172.5972 -163.3877 2.9938 -2.7074 1.3266 -14.4074 2.5990 11.8084 2.9938 -2.7074 1.3266 246.0229 -6.9495 41.6190 68.0331 -94.8359 -36.0783 -29.5141 -15.8111 -3.8739 -10.6104 -14129.0569 -2226.0381 -1791.7213 -366.4137 222.9907 -63.8674 8.6406 -57.2645 -48.2210 -2409.7366 -2511.4850 -721.8635 77.3778 2.7238 44.4796 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTILLA ALCAMI 2024-09-09T00:00:00.000 0 Single Point rimsulfuron CONF21 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2141.0060108 RMSD=3.497e-09 Dipole=1.6939677,-2.4062792,1.9982121 Quadrupole=-5.5023801,-0.8381325,6.3405126,4.9383688,-5.5212027,4.1581929 PG=C01 [X(C14H17N5O7S2)] 0 -4.0899480921 1.3967088641 -1.123559348 0 -0.4701448922 1.4435554767 -1.0984429669 0 -5.453270418 1.2698517806 -0.5826136292 0 -3.6647914692 2.6649328368 -1.7146643415 0 -1.1836039732 1.2601864094 -2.3455777116 0 0.3134842437 2.6388037412 -0.8281204608 0 -0.8758292618 -1.5421881096 -1.0321798934 0 4.9853417141 -3.609485975 1.8180402698 0 4.4901318457 0.988190178 1.1197881383 0 -0.8647055954 0.9431785276 1.4350855512 0 0.6442642864 0.1805659166 -0.9140782887 0 1.2176539938 -1.9958878423 -0.2738895297 0 3.0958842347 -2.8145762991 0.7607793177 0 2.8651640444 -0.4728617463 0.3927770128 0 -2.9817221483 1.0619218021 0.3110426849 0 -3.8187660606 -0.0107943876 -2.266016203 0 -1.5855088731 1.1265294744 0.3414238468 0 -3.6277940832 0.7806753938 1.5150900208 0 -3.9596502203 0.4479970958 -3.7119469996 0 -2.878234056 0.5891397871 2.6694671314 0 -1.4931027474 0.6836816026 2.5827198437 0 0.2371313815 -1.1308653716 -0.7636446261 0 2.4518543073 -1.737193588 0.3145095509 0 4.2742928163 -2.5795470816 1.3474470132 0 4.0420790301 -0.2615654224 0.9969288321 0 4.8130233338 -1.301916176 1.5037681896 0 4.4513032529 -4.9365637 1.6618807673 0 3.6777455241 2.0631015092 0.5993379032 0 -4.5824444143 -0.7297752144 -1.9663873932 0 -2.8277586517 -0.4096203974 -2.0561587255 0 -4.7097343317 0.7260762426 1.5237064582 0 -3.2177225673 1.2124996244 -3.9388148059 0 -4.9556670448 0.8459075669 -3.9158106928 0 -3.7917364727 -0.410980772 -4.3662714283 0 -3.3583335275 0.3706560623 3.6152096218 0 1.5169636891 0.4291381048 -0.4279896307 0 -0.8617142658 0.5444427612 3.4540125501 0 0.9217714538 -2.9617674782 -0.2374005212 0 5.7632231296 -1.1335660135 1.9860845405 0 4.313033476 -5.176181872 0.6062078572 0 3.4966293984 -5.0331788392 2.1818854821 0 5.1963447976 -5.5922076312 2.1075181589 0 2.6971986479 2.0815785315 1.077739552 0 3.555731126 1.9686170605 -0.4809799786 0 4.2298594263 2.9695787995 0.8352069486