Gaussian 16 GINC-HAMILTON24 APULGAR Optimization thiophanate CONF89 water EM64L-G16RevC.01 30-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 41 41 97 97 646 (5D, 7F) 6-311+G(d,p) 117 117 C1[X(C14H17N4O4S2)] C1[X(C14H17N4O4S2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 352.30419999999975 -1 1 AuxInfo=1/0/N:24,23,22,21,16,15,14,13,12,11,18,17,20,19,8,7,10,9,6,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,19.1,20.1,23.1,24.1/rA:41nS1S1OOO1O1NNN2NC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s7;s8s11;s11;s12;s13;s14s15;s1s7s9;s2s8s10;s3s5s9;s4s6s10;s3;s4;s21;s22;s13;s14;s7;s8;s15;s16;s10;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:.3706,3.4558,-.3272;-.6981,-2.8497,-.3547;.9287,.0708,-2.8868;2.8284,-.674,1.911;1.9755,.6593,-.9907;.9651,.5444,2.1989;-1.7488,1.9965,.1217;-1.1867,-.605,1.0247;-.29,1.0103,-1.314;.9248,-1.5165,1.1886;-2.708,.9751,.0246;-2.4424,-.331,.4571;-3.9857,1.2863,-.4333;-3.4431,-1.2939,.4056;-4.9783,.3221,-.4863;-4.7029,-.9738,-.0737;-.5393,2.0388,-.5303;-.3488,-1.5748,.6542;.944,.6279,-1.651;1.5363,-.449,1.7994;2.1195,-.5448,-3.3752;3.64,.3686,2.4892;2.3077,-1.9532,-2.8543;5.0725,-.093,2.4382;-4.1925,2.2983,-.7584;-3.2385,-2.2921,.7628;-2.0817,2.8874,.458;-.7756,.1555,1.5613;-5.9626,.5828,-.8518;-5.4721,-1.7337,-.1045;1.5288,-2.266,.8764;2.9951,.0703,-3.1607;1.9977,-.5647,-4.4581;3.3215,.5488,3.5169;3.5042,1.2886,1.9186;2.4844,-1.9797,-1.7799;1.441,-2.5769,-3.0732;3.1732,-2.402,-3.3432;5.4058,-.2605,1.4145;5.7068,.6791,2.8723;5.2236,-1.0079,3.0106; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6517944/Gau-556938.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6517944/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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 thiophanate CONF89 water 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 32 32 16 16 16 16 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 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 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 (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 1 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 13 13 14 14 15 15 16 21 21 21 22 22 22 23 23 23 24 24 24 17 18 19 21 20 22 19 20 11 17 27 12 18 28 17 19 18 20 31 12 13 14 15 25 16 26 16 29 30 23 32 33 24 34 35 36 37 38 39 40 41 1.6962 1.6629 1.3557 1.4267 1.3163 1.4422 1.2252 1.2136 1.4045 1.3747 1.0087 1.405 1.3342 1.0175 1.3168 1.3351 1.3824 1.3735 1.012 1.4013 1.3925 1.3897 1.3848 1.0829 1.3854 1.0798 1.3876 1.0819 1.0817 1.5134 1.0914 1.09 1.5059 1.0909 1.0911 1.0891 1.09 1.0907 1.0896 1.0894 1.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 20 11 11 17 12 12 18 17 18 18 20 7 7 12 8 8 11 11 11 15 12 12 16 13 13 16 14 14 15 1 1 7 2 2 8 3 3 5 4 4 6 3 3 3 23 23 32 4 4 4 24 24 34 21 21 21 36 36 37 22 22 22 39 39 40 3 4 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 21 22 17 27 27 18 28 28 19 20 31 31 12 13 13 11 14 14 15 25 25 16 26 26 16 29 29 15 30 30 7 9 9 8 10 10 5 9 9 6 10 10 23 32 33 32 33 33 24 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 118.6812 117.5686 126.1891 116.0989 114.9126 126.2188 115.369 115.849 123.2929 127.945 113.538 116.5562 121.8059 119.1369 118.9257 118.4142 121.5637 119.862 120.9786 118.8654 120.1539 120.5015 119.4617 120.0235 119.7742 119.8197 120.4058 119.9431 119.6151 120.4302 116.162 128.4743 115.1373 126.4316 117.4174 116.1388 120.7528 109.7186 129.4034 125.0277 109.9936 124.9661 112.802 111.0514 104.753 110.9263 109.8064 107.1695 107.4644 109.4389 109.2615 111.116 111.0486 108.4849 112.4739 111.3768 109.1042 108.2563 107.6659 107.7911 111.7105 108.8506 111.8099 107.7711 108.7855 107.7554 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 19 19 19 22 22 20 20 20 17 17 27 27 11 11 27 27 18 18 28 28 12 12 28 28 19 19 17 17 20 20 31 31 18 18 31 31 7 7 13 13 7 7 12 12 8 8 11 11 11 11 25 25 12 12 26 26 13 13 29 29 3 3 3 32 32 32 33 33 33 4 4 4 34 34 34 35 35 35 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 19 19 21 21 21 20 20 22 22 22 11 11 11 11 17 17 17 17 12 12 12 12 18 18 18 18 17 17 19 19 18 18 18 18 20 20 20 20 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 5 9 23 32 33 6 10 24 34 35 12 13 12 13 1 9 1 9 11 14 11 14 2 10 2 10 1 7 3 5 2 8 2 8 4 6 4 6 8 14 8 14 15 25 15 25 16 26 16 26 16 29 16 29 15 30 15 30 14 30 14 30 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 3.4142 -172.8857 81.5584 -43.6788 -159.048 -3.4196 177.815 -176.9646 62.2697 -56.3819 63.7985 -120.4159 -136.2205 39.5651 175.1589 0.1558 14.9727 -160.0303 -127.2731 57.334 33.7038 -141.6891 -12.2796 169.0334 -173.177 8.1359 29.8073 -155.9238 -149.2309 34.885 164.959 -16.2309 1.6177 -179.5723 -166.197 15.0367 -3.2835 177.9503 1.2337 176.7074 -174.5605 0.9131 -177.0195 3.5104 -1.1113 179.4185 175.4784 -3.194 0.151 -178.5213 0.2363 -179.5809 179.6997 -0.1176 -1.0397 -179.8036 177.6252 -1.1387 0.8464 179.6 -179.3375 -0.5838 -66.4857 55.2491 174.119 58.8194 -179.4458 -60.5759 177.0899 -61.1753 57.6946 61.2171 -179.8966 -60.9688 -179.0804 -60.194 58.7337 -58.2302 60.6562 179.584 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 670 A 646 A 1028 670 2533.8438070407 41 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= 646 RedAO= T EigKep= 3.16D-06 NBF= 646 NBsUse= 644 1.00D-06 EigRej= 8.01D-07 NBFU= 644 Berny optimization. local minimum Step number 51 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00247 0.00420 0.00661 0.00864 0.00937 0.01185 0.01456 0.01550 0.01915 0.01957 0.02029 0.02064 0.02163 0.02214 0.02244 0.02262 0.02270 0.02275 0.02280 0.02376 0.02554 0.02675 0.02925 0.03798 0.04467 0.05189 0.05305 0.05442 0.05560 0.05674 0.05724 0.05762 0.05986 0.06179 0.06622 0.08933 0.11178 0.11791 0.13359 0.13543 0.14193 0.14598 0.15436 0.15633 0.15776 0.15900 0.15973 0.15989 0.15999 0.16003 0.16006 0.16044 0.16072 0.16294 0.17945 0.20768 0.21356 0.21958 0.22339 0.22574 0.23669 0.23897 0.24184 0.24617 0.24767 0.24829 0.25033 0.25339 0.27246 0.27764 0.29257 0.30786 0.31831 0.32982 0.34054 0.34482 0.34611 0.34712 0.34743 0.34758 0.34849 0.34858 0.34875 0.34883 0.35300 0.35649 0.35772 0.35802 0.36251 0.36892 0.38510 0.40561 0.41164 0.41919 0.42793 0.43901 0.44102 0.44803 0.45204 0.45693 0.46231 0.46913 0.47353 0.47836 0.48421 0.48601 0.50493 0.52296 0.56230 0.58142 0.60227 0.62368 0.65171 0.69857 0.92035 0.98096 1.75982 -1.96859914e-11 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 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 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 3.26646 3.18257 2.60438 2.74245 2.51571 2.76809 2.33064 2.30918 2.68193 2.61205 1.91109 2.67645 2.54024 1.92986 2.50937 2.54104 2.63405 2.61165 1.91369 2.66062 2.64529 2.63886 2.62731 2.04897 2.62831 2.04193 2.63624 2.04796 2.04769 2.87076 2.06307 2.06082 2.85292 2.06199 2.06146 2.06115 2.06433 2.06774 2.06454 2.06543 2.06466 2.04955 2.03382 2.23600 2.00411 1.98798 2.21695 2.01302 2.00021 2.15975 2.23871 1.99335 2.01910 2.14311 2.06116 2.07560 2.07122 2.11874 2.09039 2.11211 2.06833 2.10273 2.10539 2.07671 2.10081 2.09035 2.09062 2.10221 2.09240 2.08807 2.10255 2.01543 2.24491 2.01946 2.21706 2.05120 2.01490 2.09929 1.91483 2.26678 2.18221 1.91668 2.18407 1.96344 1.90781 1.81036 1.94695 1.93445 1.89508 1.86727 1.88686 1.88218 1.95988 1.95757 1.90680 1.94440 1.93164 1.90475 1.89770 1.89037 1.89386 1.93556 1.90171 1.93848 1.89210 1.90305 1.89186 0.04368 -3.03233 1.34619 -0.82676 -2.84552 -0.06739 3.09578 -3.09378 1.07502 -0.98471 1.07563 -2.15437 -2.44138 0.61181 2.99988 -0.06118 0.23083 -2.83023 -2.22445 0.99821 0.55193 -2.50859 -0.21250 2.93619 -2.99116 0.15754 0.53607 -2.69862 -2.73640 0.47900 2.93305 -0.21493 0.07519 -3.07280 -2.92901 0.23419 -0.07466 3.08854 -0.00268 3.05920 -3.05517 0.00671 -3.07005 0.07702 -0.01335 3.13371 3.06637 -0.04960 0.00672 -3.10925 0.00652 -3.13557 -3.14066 0.00044 -0.01370 -3.13649 3.10191 -0.02088 0.00709 3.12972 -3.13401 -0.01138 -1.18685 0.92680 3.00980 0.96438 3.07803 -1.12215 3.07837 -1.09116 0.99183 1.05562 3.13692 -1.06349 3.12308 -1.07880 1.00398 -1.00483 1.07647 -3.12394 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -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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0.00037 -0.00004 -0.00017 -0.00032 -0.00030 0.00080 0.00063 -0.00436 -0.00452 -0.00441 0.00008 -0.00010 -0.00378 -0.00396 -0.00124 -0.00412 0.00252 -0.00036 -0.00006 -0.00027 -0.00021 -0.00042 -0.00177 0.00049 -0.00162 0.00065 -0.00273 0.00054 -0.00361 -0.00409 0.00308 0.00104 -0.00127 -0.00331 -0.00252 -0.00269 0.00188 0.00171 -0.00016 0.00003 0.00002 0.00021 0.00014 0.00008 -0.00001 -0.00007 -0.00002 -0.00007 -0.00025 -0.00031 -0.00016 -0.00007 -0.00010 -0.00000 0.00009 -0.00004 0.00014 0.00002 0.00012 0.00025 0.00003 0.00015 -0.00088 -0.00023 -0.00051 -0.00073 -0.00009 -0.00037 -0.00079 -0.00015 -0.00042 -0.00038 -0.00046 -0.00050 -0.00028 -0.00035 -0.00039 -0.00008 -0.00016 -0.00020 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00029 -0.00002 -0.00010 0.00018 -0.00022 0.00023 -0.00010 -0.00001 -0.00024 0.00064 0.00003 0.00007 0.00012 0.00000 -0.00017 0.00031 -0.00021 0.00002 -0.00002 0.00015 0.00009 -0.00001 -0.00006 0.00002 -0.00004 0.00004 0.00000 -0.00000 -0.00001 -0.00021 -0.00002 0.00004 -0.00013 -0.00007 0.00006 -0.00006 -0.00003 0.00007 0.00000 0.00002 -0.00000 0.00037 -0.00007 -0.00023 -0.00025 -0.00066 -0.00036 0.00013 0.00017 -0.00006 0.00059 0.00019 0.00021 0.00031 -0.00019 -0.00014 0.00041 -0.00036 -0.00003 0.00011 -0.00006 -0.00005 0.00013 -0.00011 -0.00002 0.00001 0.00001 -0.00002 -0.00008 0.00005 0.00003 -0.00016 0.00064 -0.00024 -0.00049 0.00001 0.00046 0.00047 -0.00055 0.00011 -0.00003 0.00002 0.00000 0.00002 0.00005 -0.00003 0.00007 -0.00010 -0.00003 -0.00003 0.00004 -0.00028 0.00012 0.00010 0.00002 0.00038 0.00019 -0.00055 0.00020 -0.00020 -0.00004 0.00009 -0.00003 0.00004 -0.00009 0.00001 -0.00004 0.00037 -0.00004 -0.00017 -0.00032 -0.00030 0.00080 0.00063 -0.00436 -0.00452 -0.00441 0.00008 -0.00010 -0.00378 -0.00396 -0.00124 -0.00412 0.00252 -0.00036 -0.00006 -0.00027 -0.00021 -0.00042 -0.00177 0.00049 -0.00162 0.00065 -0.00273 0.00054 -0.00361 -0.00409 0.00308 0.00104 -0.00127 -0.00331 -0.00252 -0.00269 0.00188 0.00171 -0.00016 0.00003 0.00002 0.00021 0.00014 0.00008 -0.00001 -0.00007 -0.00002 -0.00007 -0.00025 -0.00031 -0.00016 -0.00007 -0.00010 -0.00000 0.00009 -0.00004 0.00014 0.00002 0.00012 0.00025 0.00003 0.00015 -0.00088 -0.00023 -0.00051 -0.00073 -0.00009 -0.00037 -0.00079 -0.00015 -0.00042 -0.00038 -0.00046 -0.00050 -0.00028 -0.00035 -0.00039 -0.00008 -0.00016 -0.00020 3.26617 3.18255 2.60428 2.74263 2.51550 2.76832 2.33054 2.30918 2.68168 2.61270 1.91112 2.67652 2.54035 1.92987 2.50919 2.54135 2.63385 2.61167 1.91367 2.66077 2.64538 2.63885 2.62725 2.04899 2.62826 2.04196 2.63625 2.04796 2.04768 2.87055 2.06305 2.06086 2.85279 2.06192 2.06152 2.06109 2.06431 2.06782 2.06454 2.06545 2.06466 2.04992 2.03374 2.23577 2.00387 1.98732 2.21659 2.01315 2.00038 2.15969 2.23930 1.99354 2.01931 2.14343 2.06097 2.07547 2.07163 2.11837 2.09036 2.11222 2.06827 2.10269 2.10551 2.07660 2.10079 2.09037 2.09063 2.10219 2.09233 2.08812 2.10258 2.01527 2.24556 2.01921 2.21657 2.05122 2.01536 2.09976 1.91429 2.26689 2.18219 1.91671 2.18407 1.96346 1.90787 1.81034 1.94702 1.93435 1.89506 1.86725 1.88690 1.88190 1.96001 1.95767 1.90682 1.94478 1.93182 1.90420 1.89791 1.89017 1.89382 1.93565 1.90168 1.93853 1.89200 1.90306 1.89182 0.04406 -3.03237 1.34602 -0.82708 -2.84582 -0.06660 3.09641 -3.09814 1.07050 -0.98912 1.07571 -2.15447 -2.44515 0.60785 2.99864 -0.06530 0.23334 -2.83059 -2.22451 0.99794 0.55172 -2.50902 -0.21428 2.93668 -2.99277 0.15818 0.53333 -2.69808 -2.74001 0.47492 2.93613 -0.21389 0.07392 -3.07611 -2.93154 0.23150 -0.07279 3.09025 -0.00284 3.05923 -3.05515 0.00692 -3.06991 0.07710 -0.01336 3.13364 3.06635 -0.04967 0.00646 -3.10956 0.00636 -3.13564 -3.14075 0.00044 -0.01362 -3.13653 3.10205 -0.02087 0.00721 3.12997 -3.13398 -0.01123 -1.18772 0.92657 3.00929 0.96365 3.07794 -1.12252 3.07758 -1.09131 0.99141 1.05523 3.13646 -1.06398 3.12281 -1.07915 1.00359 -1.00492 1.07631 -3.12413 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.036862 0.007449 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.367393e-06 Optimization completed on the basis of negligible forces. -- 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 1 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 13 13 14 14 15 15 16 21 21 21 22 22 22 23 23 23 24 24 24 17 18 19 21 20 22 19 20 11 17 27 12 18 28 17 19 18 20 31 12 13 14 15 25 16 26 16 29 30 23 32 33 24 34 35 36 37 38 39 40 41 1.7285 1.6841 1.3782 1.4512 1.3313 1.4648 1.2333 1.222 1.4192 1.3822 1.0113 1.4163 1.3442 1.0212 1.3279 1.3447 1.3939 1.382 1.0127 1.4079 1.3998 1.3964 1.3903 1.0843 1.3908 1.0805 1.395 1.0837 1.0836 1.5191 1.0917 1.0905 1.5097 1.0912 1.0909 1.0907 1.0924 1.0942 1.0925 1.093 1.0926 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 20 11 11 17 12 12 18 17 18 18 20 7 7 12 8 8 11 11 11 15 12 12 16 13 13 16 14 14 15 1 1 7 2 2 8 3 3 5 4 4 6 3 3 3 23 23 32 4 4 4 24 24 34 21 21 21 36 36 37 22 22 22 39 39 40 3 4 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 21 22 17 27 27 18 28 28 19 20 31 31 12 13 13 11 14 14 15 25 25 16 26 26 16 29 29 15 30 30 7 9 9 8 10 10 5 9 9 6 10 10 23 32 33 32 33 33 24 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 117.4304 116.529 128.1133 114.8273 113.9026 127.0216 115.3376 114.6034 123.7446 128.2689 114.2105 115.6859 122.7913 118.0956 118.9233 118.672 121.3948 119.7707 121.0149 118.5066 120.4777 120.6298 118.9865 120.3673 119.7685 119.7837 120.4478 119.886 119.6377 120.4675 115.4758 128.6241 115.7064 127.0283 117.5252 115.4453 120.2807 109.7119 129.8768 125.0317 109.8178 125.1379 112.4969 109.3097 103.7262 111.5519 110.8358 108.5804 106.9869 108.109 107.8408 112.293 112.1605 109.2517 111.406 110.6746 109.1343 108.7305 108.3102 108.5103 110.8993 108.96 111.0669 108.4092 109.0368 108.3953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 19 19 19 22 22 20 20 20 17 17 27 27 11 11 27 27 18 18 28 28 12 12 28 28 19 19 17 17 20 20 31 31 18 18 31 31 7 7 13 13 7 7 12 12 8 8 11 11 11 11 25 25 12 12 26 26 13 13 29 29 3 3 3 32 32 32 33 33 33 4 4 4 34 34 34 35 35 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 19 19 21 21 21 20 20 22 22 22 11 11 11 11 17 17 17 17 12 12 12 12 18 18 18 18 17 17 19 19 18 18 18 18 20 20 20 20 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 5 9 23 32 33 6 10 24 34 35 12 13 12 13 1 9 1 9 11 14 11 14 2 10 2 10 1 7 3 5 2 8 2 8 4 6 4 6 8 14 8 14 15 25 15 25 16 26 16 26 16 29 16 29 15 30 15 30 14 30 14 30 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 2.5027 -173.7396 77.1309 -47.3696 -163.0365 -3.8614 177.3751 -177.2604 61.5938 -56.4197 61.6289 -123.4362 -139.8807 35.0542 171.8802 -3.5055 13.2255 -162.1602 -127.4514 57.1934 31.6234 -143.7319 -12.1755 168.2313 -171.3806 9.0263 30.7143 -154.6196 -156.7844 27.4448 168.0514 -12.3148 4.308 -176.0583 -167.8199 13.4181 -4.2779 176.9601 -0.1533 175.2793 -175.0482 0.3844 -175.9009 4.4127 -0.7651 179.5484 175.6898 -2.8418 0.3848 -178.1468 0.3733 -179.6549 -179.9464 0.0254 -0.7851 -179.7076 177.7262 -1.1964 0.4061 179.3196 -179.5654 -0.6519 -68.0013 53.1019 172.4488 55.2551 176.3584 -64.2947 176.3777 -62.519 56.8279 60.4824 179.732 -60.9333 178.9395 -61.8108 57.5239 -57.5726 61.677 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 Grimme-D3 -0.0512111046 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 352.30419999999975 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AuxInfo=1/0/N:24,23,22,21,16,15,14,13,12,11,18,17,20,19,8,7,10,9,6,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,19.1,20.1,23.1,24.1/rA:41nS1S1OOO1O1NNN2NC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s7;s8s11;s11;s12;s13;s14s15;s1s7s9;s2s8s10;s3s5s9;s4s6s10;s3;s4;s21;s22;s13;s14;s7;s8;s15;s16;s10;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:.0103,3.5908,.3124;.6737,-2.9889,.3866;-.7735,-.0207,2.7346;-3.0388,-.6134,-1.4542;-1.8951,1.0171,1.0614;-1.1453,.4734,-2.0593;1.9006,1.8808,-.3631;1.0761,-.7531,-1.0998;.438,1.0034,1.1722;-1.0922,-1.5484,-.9384;2.8069,.7887,-.3725;2.4237,-.5172,-.7333;4.157,1.0502,-.111;3.3871,-1.5246,-.8162;5.1101,.0409,-.1878;4.7224,-1.2527,-.5377;.7583,2.035,.3998;.2515,-1.6868,-.5945;-.814,.7412,1.5868;-1.7178,-.4663,-1.5279;-2.0349,-.519,3.2511;-3.8501,.4847,-1.985;-2.5539,-1.7116,2.4662;-5.2951,.1275,-1.7325;4.4457,2.0598,.1591;3.0839,-2.5151,-1.1236;2.2799,2.7504,-.7134;.6039,.029,-1.5562;6.1491,.2644,.0242;5.4574,-2.0455,-.6117;-1.7052,-2.2234,-.4978;-2.7628,.2944,3.2727;-1.8002,-.8026,4.2776;-3.6286,.5866,-3.0485;-3.5555,1.3984,-1.4671;-2.8514,-1.4248,1.4567;-1.7911,-2.4907,2.3991;-3.4284,-2.1247,2.978;-5.4871,.0129,-.6632;-5.9311,.9307,-2.1133;-5.5659,-.7989,-2.2445; 0.2781712 0.1619586 0.1459177 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= 664 662 663 664 664 MxSgAt= 41 MxSgA2= 41. 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= 646 RedAO= T EigKep= 3.23D-06 NBF= 646 NBsUse= 644 1.00D-06 EigRej= 8.52D-07 NBFU= 644 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= 665 664 664 665 665 MxSgAt= 41 MxSgA2= 41. 1 -8.22065780e-02 -2.36420796e+00 -2.60168604e+00 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 16 16 8 8 8 8 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 0.009895686 0.015856684 0.001694968 -0.001683095 -0.012304838 -0.010152911 -0.007228633 -0.001751991 -0.011079547 0.009828522 -0.008257203 -0.002583027 0.012517827 -0.000346317 0.008108976 -0.006152234 0.011701131 0.005450920 -0.000713736 0.004605288 0.004747477 -0.000898100 0.004267019 0.004150987 -0.004983748 -0.003979098 -0.002229881 0.003527375 -0.004900445 0.000308870 -0.003885591 -0.002169305 0.000183462 -0.003606990 0.000367892 -0.000094648 -0.001984293 0.004922882 -0.001733729 -0.000647447 -0.004760927 0.001446536 -0.004356239 0.001535046 -0.001921966 -0.003338388 -0.003821785 0.000305064 -0.006181224 -0.003813230 0.000982003 0.000840138 0.000172957 0.002920386 -0.002532432 0.000326490 0.001374597 -0.003943125 -0.002941342 -0.001815148 0.010496153 -0.004651009 -0.006749902 0.006489187 0.008030472 0.004420186 0.000863955 -0.003533785 0.001672454 0.003463199 -0.000490868 0.000233239 0.000491569 0.001175111 -0.000180445 0.000424757 0.000005359 0.000480532 -0.000776803 0.001613777 0.000430026 0.002488069 0.001630009 -0.000030279 -0.001267177 0.000415893 -0.000500968 -0.001007295 -0.001015560 -0.000048102 0.001726174 0.000830082 0.000068582 -0.001001570 0.001972820 0.002151973 -0.001535769 0.000491493 -0.000998797 -0.002307001 -0.001076139 0.000380597 -0.002072234 -0.000539091 -0.001356128 -0.000636887 0.001526356 0.002138066 -0.002104814 -0.000038094 -0.000488705 0.002153245 -0.000616653 -0.001435847 -0.000615733 -0.000482714 -0.002370837 0.001225066 0.002086224 0.001124219 -0.000970364 -0.002042595 0.000996746 0.015856684 0.004235447 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1860.65092559217 -1860.65106867216 -0.000143079986 -1860.65106952651 -0.000000854350 -1860.65107035039 -0.000000823884 -1860.65107049716 -0.000000146769 -1860.65107050628 -0.000000009125 -1860.65107050769 -0.000000001406 -1860.65107050785 -0.000000000157 -1860.65107050796 -0.000000000109 -1860.65107050786 0.000000000100 -1860.65107050780 0.000000000052 -1860.65107051 11 1.855193592438e+03 -9.464518060747e+03 3.219812014588e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414667168 LenY= 1414217598 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) PT393185.800S Tue Nov 5 18:33:39 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 S S O O O O 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 -0.728580 -0.523019 -0.070265 -0.067784 -0.375735 -0.309254 -0.172491 0.108660 -0.258959 -0.112526 0.186820 0.229268 -0.268875 -0.058653 -0.269068 -0.402967 -0.127133 -0.026672 -0.072674 -0.014059 -0.033878 -0.101158 -0.460061 -0.472869 0.166438 0.174390 0.373484 0.320778 0.165200 0.164108 0.345281 0.171230 0.170692 0.191318 0.199849 0.158472 0.160288 0.155888 0.157069 0.170066 0.157382 -1.00000 -88.80238 -88.77762 -19.18130 -19.14940 -19.12953 -19.09279 -14.37474 -14.36323 -14.34336 -14.28393 -10.35165 -10.30843 -10.30792 -10.27348 -10.22828 -10.22813 -10.22595 -10.21446 -10.18037 -10.17937 -10.17805 -10.17658 -10.15998 -10.15129 -7.89034 -7.86489 -5.85461 -5.84877 -5.84532 -5.82923 -5.82292 -5.82048 -1.13566 -1.08999 -1.04630 -1.00725 -1.00075 -0.97219 -0.93858 -0.89149 -0.85298 -0.79165 -0.76851 -0.76118 -0.75226 -0.74201 -0.69973 -0.66806 -0.65826 -0.64677 -0.62110 -0.60930 -0.60333 -0.58540 -0.57112 -0.55478 -0.54093 -0.53363 -0.51386 -0.51323 -0.50418 -0.48233 -0.47877 -0.46676 -0.46158 -0.45840 -0.45302 -0.43979 -0.43511 -0.42658 -0.41977 -0.40777 -0.39674 -0.39302 -0.39123 -0.38823 -0.37813 -0.37544 -0.36931 -0.36653 -0.36409 -0.36177 -0.35865 -0.33611 -0.32450 -0.31806 -0.30848 -0.30539 -0.29652 -0.27623 -0.25932 -0.25412 -0.23981 -0.23359 -0.22478 -0.20787 -0.20277 -0.05111 -0.03509 -0.01356 -0.00115 0.00309 0.01318 0.01466 0.02156 0.02572 0.02875 0.03098 0.03420 0.03937 0.04089 0.04446 0.04833 0.05068 0.05503 0.05657 0.06138 0.06409 0.06833 0.07107 0.07258 0.07435 0.08246 0.08513 0.08773 0.08977 0.09252 0.09401 0.09646 0.09862 0.10293 0.11228 0.11385 0.11891 0.12018 0.12286 0.12619 0.12943 0.13266 0.13536 0.13759 0.13878 0.14010 0.14250 0.14695 0.14920 0.15213 0.15452 0.15815 0.16201 0.16548 0.17130 0.17440 0.17581 0.18039 0.18123 0.18340 0.18697 0.19034 0.19103 0.19471 0.19689 0.20394 0.20725 0.20828 0.20999 0.21482 0.21577 0.21930 0.21950 0.22150 0.22389 0.22865 0.23083 0.23209 0.23581 0.23887 0.24135 0.24410 0.24830 0.24914 0.25318 0.25510 0.25983 0.26261 0.26403 0.26642 0.27225 0.27461 0.27963 0.28048 0.28536 0.28589 0.28904 0.29174 0.29513 0.29874 0.30141 0.30379 0.30806 0.31418 0.31551 0.31858 0.32476 0.32757 0.33153 0.33392 0.34113 0.34255 0.34628 0.35070 0.35438 0.35828 0.35951 0.36170 0.36511 0.37208 0.37378 0.37630 0.38111 0.38393 0.38658 0.38985 0.39231 0.39950 0.40648 0.40747 0.41573 0.41865 0.42225 0.42439 0.42917 0.43412 0.44054 0.44481 0.45417 0.46025 0.46399 0.47128 0.47687 0.48110 0.49308 0.49890 0.50407 0.51910 0.52420 0.53272 0.54289 0.54695 0.54887 0.55903 0.56270 0.56740 0.56980 0.57166 0.57397 0.58712 0.59526 0.60420 0.61342 0.61960 0.62413 0.62991 0.63641 0.64612 0.64744 0.65093 0.65738 0.66375 0.67415 0.67981 0.68196 0.68789 0.69261 0.69777 0.70225 0.70652 0.71060 0.71419 0.71919 0.72399 0.72630 0.73425 0.73518 0.74280 0.74566 0.74936 0.75444 0.75715 0.76319 0.77074 0.77438 0.78000 0.79364 0.80044 0.80862 0.81653 0.82101 0.82630 0.82840 0.83221 0.85065 0.85655 0.86362 0.86928 0.87368 0.87901 0.88508 0.88678 0.89415 0.90966 0.91530 0.92110 0.92548 0.93032 0.94348 0.94887 0.95526 0.95833 0.96713 0.97513 0.98246 0.99631 1.00322 1.00403 1.01831 1.01948 1.02401 1.03237 1.04257 1.04960 1.05732 1.06274 1.06614 1.06987 1.07190 1.08591 1.09090 1.09859 1.10740 1.11849 1.12654 1.13235 1.13975 1.14218 1.15888 1.16944 1.18277 1.20624 1.21591 1.21975 1.23259 1.23982 1.24874 1.25810 1.26206 1.26784 1.27787 1.28393 1.29215 1.30486 1.31572 1.31903 1.33595 1.34812 1.36207 1.36564 1.37361 1.38098 1.39009 1.39973 1.41237 1.43793 1.45335 1.46556 1.47650 1.48445 1.49761 1.50125 1.50406 1.52170 1.52492 1.53630 1.54132 1.54487 1.55796 1.56904 1.56967 1.57716 1.58421 1.58625 1.59120 1.60115 1.61098 1.61314 1.62102 1.62218 1.63490 1.64630 1.65481 1.66227 1.66772 1.66901 1.67856 1.68396 1.69502 1.70164 1.71808 1.72442 1.73167 1.74036 1.74791 1.75285 1.75513 1.76791 1.78748 1.79135 1.79744 1.79848 1.80249 1.81177 1.82177 1.82580 1.83528 1.83726 1.84824 1.85319 1.85646 1.87892 1.88533 1.89645 1.90127 1.90768 1.91608 1.92138 1.92934 1.93988 1.95180 1.96138 1.97544 1.98666 1.99309 2.00015 2.01383 2.01855 2.02937 2.03010 2.04196 2.05961 2.07425 2.08117 2.09325 2.09805 2.11347 2.12509 2.13196 2.13786 2.14413 2.17278 2.18748 2.19958 2.22211 2.22672 2.26900 2.27209 2.28027 2.30106 2.32222 2.33055 2.35061 2.35520 2.37098 2.38071 2.39524 2.40449 2.42574 2.45057 2.46154 2.46527 2.47572 2.49136 2.50512 2.51273 2.51805 2.52421 2.53545 2.55143 2.56772 2.57790 2.59905 2.60934 2.61003 2.63131 2.64566 2.65598 2.65659 2.66376 2.67180 2.67698 2.68981 2.69578 2.70787 2.71036 2.71983 2.72535 2.74070 2.74716 2.75333 2.75869 2.76850 2.77126 2.79062 2.79720 2.80381 2.81005 2.83331 2.83666 2.84353 2.85382 2.86818 2.87521 2.88426 2.88706 2.90592 2.90851 2.92019 2.93294 2.94778 2.96103 2.97008 2.98413 2.99478 3.01121 3.02973 3.04760 3.05247 3.06570 3.07216 3.08904 3.10885 3.11992 3.12863 3.15169 3.20611 3.21567 3.22021 3.23182 3.23433 3.26570 3.28363 3.31942 3.35304 3.35498 3.35612 3.36822 3.38266 3.38984 3.40513 3.43362 3.45773 3.47816 3.52095 3.53615 3.58989 3.61729 3.64930 3.67241 3.70193 3.81303 3.81387 3.81956 3.83054 3.84294 3.86190 3.87133 3.90323 3.91335 3.94732 3.97935 4.01476 4.02890 4.04881 4.05276 4.06641 4.11690 4.11911 4.12855 4.17274 4.19136 4.26087 4.26400 4.40845 4.64534 4.78092 4.79791 4.85245 4.86190 4.96281 5.06448 5.09906 5.12023 5.12437 5.19794 5.21460 5.27802 5.29627 5.42009 5.45049 5.68108 5.72740 5.90561 5.91963 8.01977 8.05852 17.39718 17.40734 17.45023 17.45896 17.57739 17.59421 23.61174 23.74658 23.80057 23.83673 23.86093 23.86989 23.90309 23.94748 23.95775 23.98224 24.00135 24.04629 24.09396 24.19097 35.57596 35.62336 35.64510 35.69400 49.91939 49.94557 50.02106 50.03776 189.19711 189.24605 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 S S O O O O 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 -0.698319 -0.495579 -0.102515 -0.062375 -0.370448 -0.293565 -0.113044 0.145168 -0.229468 -0.039460 0.266548 0.215126 -0.327046 -0.089558 -0.284763 -0.391372 -0.146148 -0.202472 -0.129950 0.010972 -0.011705 -0.095581 -0.494869 -0.477851 0.170548 0.175785 0.362975 0.315237 0.167898 0.167105 0.340760 0.171996 0.174136 0.194588 0.204192 0.155856 0.166208 0.159542 0.158413 0.172393 0.160640 -1.00000 -1.74599708e-01 -3.00753292e+00 -2.18016130e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4438 -7.6444 -5.5414 9.4520 -130.9361 -205.1200 -164.9214 13.4357 -0.1640 -3.7164 36.0565 -38.1275 2.0711 13.4357 -0.1640 -3.7164 -18.4530 -100.3878 2.3623 2.9391 7.0095 -34.7654 -63.6911 -21.0025 -26.9665 16.3070 -5716.8276 -3791.0121 -2028.0422 -7.4807 189.2471 61.9812 -48.4538 -8.3671 -40.1372 -1516.8253 -1381.9336 -895.3292 -33.6848 -13.9574 20.8059 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1860.6510705 1.996E-9 5.747E-6 25.1403889,-26.918496,1.7781072,-13.5216991,2.2583756,1.3642536 C01 [X(C14H17N4O4S2)] -0.2194745 -3.0214044 2.1568007 0.000000790 0.000001374 0.000016170 -0.000000342 0.000002433 -0.000012369 0.000001141 0.000011479 0.000000829 -0.000000534 -0.000007503 -0.000001618 0.000000462 0.000003677 0.000005234 -0.000000668 -0.000009480 0.000002516 0.000000300 -0.000000281 0.000008028 -0.000000376 -0.000003913 -0.000003204 0.000000673 0.000005438 0.000004951 -0.000000484 -0.000004242 -0.000005692 0.000000300 0.000000304 0.000003644 -0.000000118 -0.000001493 -0.000001910 0.000000344 0.000002174 0.000004420 -0.000000462 -0.000001111 -0.000006582 0.000000264 0.000002549 -0.000000074 -0.000000097 0.000000806 -0.000005567 0.000000605 0.000002247 0.000009498 -0.000000705 -0.000001788 -0.000006575 0.000001096 0.000006479 0.000004096 -0.000001196 -0.000007057 -0.000001052 0.000001300 0.000012745 -0.000000990 -0.000001131 -0.000010776 0.000003236 0.000000625 0.000009264 -0.000006018 -0.000000947 -0.000010239 0.000001983 0.000000746 0.000003436 0.000008748 -0.000000719 -0.000002597 -0.000010766 0.000000393 -0.000001602 0.000012131 -0.000000639 -0.000005983 0.000000600 0.000000434 0.000003965 0.000000743 -0.000000296 0.000000990 -0.000009142 -0.000000640 -0.000002692 -0.000008726 0.000001362 0.000012522 0.000002524 0.000001695 0.000017365 -0.000002277 -0.000001359 -0.000014820 0.000003570 -0.000000500 -0.000008138 0.000007119 0.000000266 0.000004667 -0.000005107 0.000000561 0.000009510 -0.000009652 0.000000759 0.000010982 -0.000007780 -0.000000515 -0.000005827 0.000001568 -0.000001018 -0.000012312 0.000005504 -0.000001369 -0.000012553 -0.000002011 352.30419999999975 AuxInfo=1/0/N:24,23,22,21,16,15,14,13,12,11,18,17,20,19,8,7,10,9,6,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,19.1,20.1,23.1,24.1/rA:41nS1S1OOO1O1NNN2NC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s7;s8s11;s11;s12;s13;s14s15;s1s7s9;s2s8s10;s3s5s9;s4s6s10;s3;s4;s21;s22;s13;s14;s7;s8;s15;s16;s10;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:.2196,3.6147,-.3611;-.8365,-2.9107,-.5637;1.0079,-.0286,-2.7337;2.822,-.7778,1.6454;2.0261,.9307,-.9511;.9496,.422,2.0786;-1.828,2.0226,.1145;-1.241,-.6603,.8999;-.2821,1.0624,-1.2835;.8798,-1.588,.9375;-2.7964,.9889,.0268;-2.5304,-.3397,.4094;-4.0968,1.3347,-.3593;-3.5574,-1.2857,.3902;-5.113,.3862,-.3836;-4.8407,-.9303,-.0112;-.6108,2.1087,-.5347;-.4308,-1.6414,.4661;.9853,.7246,-1.5798;1.5115,-.5492,1.5947;2.2799,-.6021,-3.1328;3.6448,.2656,2.2618;2.6473,-1.8278,-2.314;5.0826,-.1795,2.1444;-4.2958,2.3614,-.6455;-3.3463,-2.2944,.7151;-2.1849,2.9127,.4358;-.7675,.0891,1.407;-6.1114,.6747,-.6911;-5.6267,-1.6763,-.0154;1.4896,-2.298,.5505;3.055,.1646,-3.077;2.1274,-.8665,-4.1798;3.3294,.3768,3.3005;3.4577,1.198,1.7274;2.8641,-1.5642,-1.2781;1.8352,-2.5583,-2.3275;3.5396,-2.2924,-2.7445;5.3685,-.3014,1.097;5.7275,.5811,2.5919;5.2458,-1.123,2.6706; Gaussian 16 GINC-HAMILTON24 APULGAR Optimization thiophanate CONF89 water EM64L-G16RevC.01 117 C1[X(C14H17N4O4S2)] 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 0 352.30419999999975 AuxInfo=1/0/N:24,23,22,21,16,15,14,13,12,11,18,17,20,19,8,7,10,9,6,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,19.1,20.1,23.1,24.1/rA:41nS1S1OOO1O1NNN2NC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s7;s8s11;s11;s12;s13;s14s15;s1s7s9;s2s8s10;s3s5s9;s4s6s10;s3;s4;s21;s22;s13;s14;s7;s8;s15;s16;s10;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:.2196,3.6147,-.3611;-.8365,-2.9107,-.5637;1.0079,-.0286,-2.7337;2.822,-.7778,1.6454;2.0261,.9307,-.9511;.9496,.422,2.0786;-1.828,2.0226,.1145;-1.241,-.6603,.8999;-.2821,1.0624,-1.2835;.8798,-1.588,.9375;-2.7964,.9889,.0268;-2.5304,-.3397,.4094;-4.0968,1.3347,-.3593;-3.5574,-1.2857,.3902;-5.113,.3862,-.3836;-4.8407,-.9303,-.0112;-.6108,2.1087,-.5347;-.4308,-1.6414,.4661;.9853,.7246,-1.5798;1.5115,-.5492,1.5947;2.2799,-.6021,-3.1328;3.6448,.2656,2.2618;2.6473,-1.8278,-2.314;5.0826,-.1795,2.1444;-4.2958,2.3614,-.6455;-3.3463,-2.2944,.7151;-2.1849,2.9127,.4358;-.7675,.0891,1.407;-6.1114,.6747,-.6912;-5.6267,-1.6763,-.0154;1.4896,-2.298,.5505;3.055,.1646,-3.077;2.1274,-.8665,-4.1798;3.3294,.3768,3.3005;3.4577,1.198,1.7274;2.8641,-1.5642,-1.2781;1.8352,-2.5583,-2.3275;3.5396,-2.2923,-2.7445;5.3685,-.3014,1.097;5.7275,.5811,2.5919;5.2458,-1.123,2.6706; Optimization thiophanate CONF89 water 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 32 32 16 16 16 16 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 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 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 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 1 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 13 13 14 14 15 15 16 21 21 21 22 22 22 23 23 23 24 24 24 17 18 19 21 20 22 19 20 11 17 27 12 18 28 17 19 18 20 31 12 13 14 15 25 16 26 16 29 30 23 32 33 24 34 35 36 37 38 39 40 41 1.7285 1.6841 1.3782 1.4512 1.3313 1.4648 1.2333 1.222 1.4192 1.3822 1.0113 1.4163 1.3442 1.0212 1.3279 1.3447 1.3939 1.382 1.0127 1.4079 1.3998 1.3964 1.3903 1.0843 1.3908 1.0805 1.395 1.0837 1.0836 1.5191 1.0917 1.0905 1.5097 1.0912 1.0909 1.0907 1.0924 1.0942 1.0925 1.093 1.0926 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 19 20 11 11 17 12 12 18 17 18 18 20 7 7 12 8 8 11 11 11 15 12 12 16 13 13 16 14 14 15 1 1 7 2 2 8 3 3 5 4 4 6 3 3 3 23 23 32 4 4 4 24 24 34 21 21 21 36 36 37 22 22 22 39 39 40 3 4 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 21 22 17 27 27 18 28 28 19 20 31 31 12 13 13 11 14 14 15 25 25 16 26 26 16 29 29 15 30 30 7 9 9 8 10 10 5 9 9 6 10 10 23 32 33 32 33 33 24 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 117.4304 116.529 128.1133 114.8273 113.9026 127.0216 115.3376 114.6034 123.7446 128.2689 114.2105 115.6859 122.7913 118.0956 118.9233 118.672 121.3948 119.7707 121.0149 118.5066 120.4777 120.6298 118.9865 120.3673 119.7685 119.7837 120.4478 119.886 119.6377 120.4675 115.4758 128.6241 115.7064 127.0283 117.5252 115.4453 120.2807 109.7119 129.8768 125.0317 109.8178 125.1379 112.4969 109.3097 103.7262 111.5519 110.8358 108.5804 106.9869 108.109 107.8408 112.293 112.1605 109.2517 111.406 110.6746 109.1343 108.7305 108.3102 108.5103 110.8993 108.96 111.0669 108.4092 109.0368 108.3953 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 21 21 19 19 19 22 22 20 20 20 17 17 27 27 11 11 27 27 18 18 28 28 12 12 28 28 19 19 17 17 20 20 31 31 18 18 31 31 7 7 13 13 7 7 12 12 8 8 11 11 11 11 25 25 12 12 26 26 13 13 29 29 3 3 3 32 32 32 33 33 33 4 4 4 34 34 34 35 35 35 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 8 8 8 8 8 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4.4127 -0.7651 179.5484 175.6898 -2.8418 0.3848 -178.1468 0.3733 -179.6549 -179.9464 0.0254 -0.7851 -179.7076 177.7262 -1.1964 0.4061 179.3196 -179.5654 -0.6519 -68.0013 53.1019 172.4488 55.2551 176.3584 -64.2947 176.3777 -62.519 56.8279 60.4824 179.732 -60.9333 178.9395 -61.8108 57.5239 -57.5726 61.677 -178.9883 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00234 0.00274 0.00375 0.00548 0.00581 0.00689 0.00736 0.00898 0.01053 0.01140 0.01200 0.01630 0.01673 0.01717 0.01760 0.01862 0.02065 0.02119 0.02277 0.02432 0.02697 0.02761 0.02873 0.03983 0.04246 0.04296 0.04420 0.04472 0.04543 0.04595 0.04866 0.06160 0.06226 0.06322 0.07143 0.08361 0.09452 0.09639 0.10809 0.11528 0.11928 0.12127 0.12129 0.12179 0.12289 0.12391 0.12420 0.12570 0.12590 0.13272 0.13312 0.13736 0.16128 0.16380 0.16521 0.16683 0.17586 0.18237 0.18731 0.19091 0.19757 0.19833 0.21085 0.21495 0.22020 0.22221 0.23849 0.24030 0.24364 0.25784 0.26558 0.27656 0.28157 0.28614 0.29352 0.30433 0.30774 0.32315 0.32916 0.33360 0.33467 0.33558 0.33619 0.33651 0.33688 0.33895 0.34344 0.34437 0.35052 0.35181 0.35542 0.35815 0.35896 0.36153 0.36895 0.37406 0.38814 0.39039 0.41308 0.42035 0.43137 0.43531 0.45700 0.45863 0.45903 0.46377 0.49423 0.49806 0.50312 0.51592 0.54636 0.59009 0.67686 0.73278 0.73487 0.79221 1.61285 Angle between quadratic step and forces= 76.42 degrees. 1 2 0.00002013 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 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 3.26646 3.18257 2.60438 2.74245 2.51571 2.76809 2.33064 2.30918 2.68193 2.61205 1.91109 2.67645 2.54024 1.92986 2.50937 2.54104 2.63405 2.61165 1.91369 2.66062 2.64529 2.63886 2.62731 2.04897 2.62831 2.04193 2.63624 2.04796 2.04769 2.87076 2.06307 2.06082 2.85292 2.06199 2.06146 2.06115 2.06433 2.06774 2.06454 2.06543 2.06466 2.04955 2.03382 2.23600 2.00411 1.98798 2.21695 2.01302 2.00021 2.15975 2.23871 1.99335 2.01910 2.14311 2.06116 2.07560 2.07122 2.11874 2.09039 2.11211 2.06833 2.10273 2.10539 2.07671 2.10081 2.09035 2.09062 2.10221 2.09240 2.08807 2.10255 2.01543 2.24491 2.01946 2.21706 2.05120 2.01490 2.09929 1.91483 2.26678 2.18221 1.91668 2.18407 1.96344 1.90781 1.81036 1.94695 1.93445 1.89508 1.86727 1.88686 1.88218 1.95988 1.95757 1.90680 1.94440 1.93164 1.90475 1.89770 1.89037 1.89386 1.93556 1.90171 1.93848 1.89210 1.90305 1.89186 0.04368 -3.03233 1.34619 -0.82676 -2.84552 -0.06739 3.09578 -3.09378 1.07502 -0.98471 1.07563 -2.15437 -2.44138 0.61181 2.99988 -0.06118 0.23083 -2.83023 -2.22445 0.99821 0.55193 -2.50859 -0.21250 2.93619 -2.99116 0.15754 0.53607 -2.69862 -2.73640 0.47900 2.93305 -0.21493 0.07519 -3.07280 -2.92901 0.23419 -0.07466 3.08854 -0.00268 3.05920 -3.05517 0.00671 -3.07005 0.07702 -0.01335 3.13371 3.06637 -0.04960 0.00672 -3.10925 0.00652 -3.13557 -3.14066 0.00044 -0.01370 -3.13649 3.10191 -0.02088 0.00709 3.12972 -3.13401 -0.01138 -1.18685 0.92680 3.00980 0.96438 3.07803 -1.12215 3.07837 -1.09116 0.99183 1.05562 3.13692 -1.06349 3.12308 -1.07880 1.00398 -1.00483 1.07647 -3.12394 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 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 0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00000 -0.00000 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 3.26646 3.18257 2.60438 2.74245 2.51571 2.76809 2.33064 2.30918 2.68192 2.61205 1.91109 2.67645 2.54024 1.92987 2.50937 2.54104 2.63405 2.61165 1.91369 2.66062 2.64529 2.63886 2.62731 2.04897 2.62831 2.04193 2.63624 2.04796 2.04769 2.87076 2.06307 2.06082 2.85292 2.06199 2.06146 2.06115 2.06433 2.06774 2.06454 2.06543 2.06466 2.04955 2.03381 2.23600 2.00412 1.98798 2.21695 2.01302 2.00021 2.15975 2.23871 1.99335 2.01910 2.14311 2.06116 2.07560 2.07122 2.11874 2.09039 2.11211 2.06833 2.10273 2.10539 2.07671 2.10081 2.09035 2.09062 2.10221 2.09241 2.08807 2.10255 2.01543 2.24492 2.01946 2.21706 2.05120 2.01490 2.09929 1.91483 2.26678 2.18221 1.91668 2.18407 1.96344 1.90781 1.81036 1.94695 1.93445 1.89508 1.86727 1.88686 1.88218 1.95988 1.95757 1.90680 1.94440 1.93164 1.90475 1.89770 1.89037 1.89386 1.93556 1.90171 1.93848 1.89210 1.90305 1.89186 0.04369 -3.03232 1.34619 -0.82675 -2.84552 -0.06739 3.09579 -3.09380 1.07499 -0.98473 1.07562 -2.15437 -2.44136 0.61183 2.99989 -0.06117 0.23082 -2.83024 -2.22445 0.99821 0.55193 -2.50860 -0.21250 2.93619 -2.99116 0.15753 0.53606 -2.69863 -2.73642 0.47899 2.93305 -0.21494 0.07519 -3.07279 -2.92901 0.23419 -0.07467 3.08853 -0.00267 3.05920 -3.05517 0.00671 -3.07005 0.07701 -0.01335 3.13371 3.06637 -0.04960 0.00672 -3.10925 0.00652 -3.13557 -3.14066 0.00044 -0.01370 -3.13649 3.10191 -0.02088 0.00709 3.12972 -3.13401 -0.01138 -1.18685 0.92680 3.00980 0.96438 3.07803 -1.12216 3.07837 -1.09116 0.99183 1.05562 3.13692 -1.06349 3.12308 -1.07880 1.00398 -1.00483 1.07647 -3.12393 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000082 0.000020 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.745095e-11 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 1 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 13 13 14 14 15 15 16 21 21 21 22 22 22 23 23 23 24 24 24 17 18 19 21 20 22 19 20 11 17 27 12 18 28 17 19 18 20 31 12 13 14 15 25 16 26 16 29 30 23 32 33 24 34 35 36 37 38 39 40 41 1.7285 1.6841 1.3782 1.4512 1.3313 1.4648 1.2333 1.222 1.4192 1.3822 1.0113 1.4163 1.3442 1.0212 1.3279 1.3447 1.3939 1.382 1.0127 1.4079 1.3998 1.3964 1.3903 1.0843 1.3908 1.0805 1.395 1.0837 1.0836 1.5191 1.0917 1.0905 1.5097 1.0912 1.0909 1.0907 1.0924 1.0942 1.0925 1.093 1.0926 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 20 11 11 17 12 12 18 17 18 18 20 7 7 12 8 8 11 11 11 15 12 12 16 13 13 16 14 14 15 1 1 7 2 2 8 3 3 5 4 4 6 3 3 3 23 23 32 4 4 4 24 24 34 21 21 21 36 36 37 22 22 22 39 39 40 3 4 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 21 22 17 27 27 18 28 28 19 20 31 31 12 13 13 11 14 14 15 25 25 16 26 26 16 29 29 15 30 30 7 9 9 8 10 10 5 9 9 6 10 10 23 32 33 32 33 33 24 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 117.4304 116.529 128.1133 114.8273 113.9026 127.0216 115.3376 114.6034 123.7446 128.2689 114.2105 115.6859 122.7913 118.0956 118.9233 118.672 121.3948 119.7707 121.0149 118.5066 120.4777 120.6298 118.9865 120.3673 119.7685 119.7837 120.4478 119.886 119.6377 120.4675 115.4758 128.6241 115.7064 127.0283 117.5252 115.4453 120.2807 109.7119 129.8768 125.0317 109.8178 125.1379 112.4969 109.3097 103.7262 111.5519 110.8358 108.5804 106.9869 108.109 107.8408 112.293 112.1605 109.2517 111.406 110.6746 109.1343 108.7305 108.3102 108.5103 110.8993 108.96 111.0669 108.4092 109.0368 108.3953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 19 19 19 22 22 20 20 20 17 17 27 27 11 11 27 27 18 18 28 28 12 12 28 28 19 19 17 17 20 20 31 31 18 18 31 31 7 7 13 13 7 7 12 12 8 8 11 11 11 11 25 25 12 12 26 26 13 13 29 29 3 3 3 32 32 32 33 33 33 4 4 4 34 34 34 35 35 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 19 19 21 21 21 20 20 22 22 22 11 11 11 11 17 17 17 17 12 12 12 12 18 18 18 18 17 17 19 19 18 18 18 18 20 20 20 20 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 5 9 23 32 33 6 10 24 34 35 12 13 12 13 1 9 1 9 11 14 11 14 2 10 2 10 1 7 3 5 2 8 2 8 4 6 4 6 8 14 8 14 15 25 15 25 16 26 16 26 16 29 16 29 15 30 15 30 14 30 14 30 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 2.5027 -173.7396 77.1309 -47.3696 -163.0365 -3.8614 177.3751 -177.2604 61.5938 -56.4197 61.6289 -123.4362 -139.8807 35.0542 171.8802 -3.5055 13.2255 -162.1602 -127.4514 57.1934 31.6234 -143.7319 -12.1755 168.2313 -171.3806 9.0263 30.7143 -154.6196 -156.7844 27.4448 168.0514 -12.3148 4.308 -176.0583 -167.8199 13.4181 -4.2779 176.9601 -0.1533 175.2793 -175.0482 0.3844 -175.9009 4.4127 -0.7651 179.5484 175.6898 -2.8418 0.3848 -178.1468 0.3733 -179.6549 -179.9464 0.0254 -0.7851 -179.7076 177.7262 -1.1964 0.4061 179.3196 -179.5654 -0.6519 -68.0013 53.1019 172.4488 55.2551 176.3584 -64.2947 176.3777 -62.519 56.8279 60.4824 179.732 -60.9333 178.9395 -61.8108 57.5239 -57.5726 61.677 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 670 A 646 A 646 1028 670 97 97 2528.9043454390 41 41 41 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 -0.0529956563 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 6.613485 0.000000 4.418627 4.051917 0.000000 5.485750 4.776457 4.798852 0.000000 3.288711 4.806445 2.265968 3.208509 0.000000 4.083941 4.612904 4.833657 2.265626 3.255239 0.000000 2.637005 5.077496 4.512462 5.639977 4.145169 3.759653 0.000000 4.690386 2.714769 4.319721 4.132519 4.078227 2.712830 2.856531 0.000000 2.759832 4.075725 2.226568 4.647623 2.335748 3.637372 2.294825 2.941864 0.000000 5.402910 2.636090 3.990777 2.220306 3.350411 2.312391 4.587690 2.315155 3.647997 0.000000 4.017720 4.404165 4.809210 6.108075 4.921068 4.308642 1.419214 2.429351 2.836202 4.580942 0.000000 4.877856 3.228942 4.742920 5.510715 4.922062 3.934056 2.482094 1.416317 3.144268 3.669712 1.407938 0.000000 4.881544 5.356747 5.792608 7.506776 6.164702 5.678251 2.417621 3.704245 3.934469 5.915318 1.399827 2.418301 0.000000 6.232504 3.309608 5.672838 6.521530 6.155262 5.106848 3.743204 2.452864 4.363747 4.481042 2.425847 1.396427 2.778359 0.000000 6.233815 5.402844 6.569716 8.272669 7.182355 6.543646 3.703647 4.211341 4.960337 6.446507 2.428596 2.797478 1.390311 2.411256 0.000000 6.810785 4.501184 6.513967 7.841281 7.176403 6.302724 4.220431 3.723069 5.135251 5.835881 2.804254 2.421468 2.409368 1.390839 1.395040 0.000000 1.728535 5.024585 3.467508 4.986913 2.917943 3.479822 1.382239 3.181649 1.327901 4.249170 2.519194 3.251267 3.575177 4.589084 4.822840 5.234696 0.000000 5.360414 1.684143 3.861352 3.566177 3.828966 2.960262 3.937088 1.344236 3.223925 1.393880 3.564732 2.470955 4.793493 3.147619 5.172631 4.492283 3.885497 0.000000 3.228641 4.191331 1.378180 4.004094 1.233324 3.670987 3.531291 3.608761 1.344658 3.419986 4.117287 4.177219 5.262027 5.343940 6.223707 6.256305 2.356940 3.433497 0.000000 4.778385 3.968427 4.388555 1.331258 2.989334 1.221968 4.467449 2.841011 3.754750 1.382025 4.835576 4.217317 6.230604 5.261829 6.976626 6.563176 4.012882 2.497821 3.460727 0.000000 5.450590 4.652136 1.451240 4.812104 2.678403 5.475111 5.857411 5.353775 3.571342 4.415872 6.187334 5.979504 7.218405 6.852182 7.949218 7.781708 4.738620 4.623895 2.418310 4.789806 0.000000 5.461541 6.176974 5.656416 1.464812 3.658618 2.705886 6.135944 5.155861 5.350177 3.582584 6.856243 6.475376 8.242879 7.601355 9.149423 8.865718 5.415499 4.844778 4.694851 2.379055 5.631913 0.000000 6.271288 4.046456 2.470023 4.100018 3.138939 5.219058 6.383760 5.177975 4.242285 3.708649 6.561057 6.036544 7.700998 6.790061 8.297684 7.885377 5.410848 4.151989 3.133124 4.266445 1.519139 5.129917 0.000000 6.657514 7.058983 6.357785 2.391026 4.489614 4.176994 7.531690 6.462765 6.486312 4.593872 8.241872 7.809793 9.634411 8.885356 10.519553 10.182455 6.695372 5.945702 5.610235 3.631980 5.990233 1.509698 5.340881 0.000000 4.694722 6.306241 6.180772 8.109674 6.489001 6.220662 2.604284 4.566321 4.266635 6.700113 2.141009 3.394937 1.084270 3.862567 2.153555 3.396300 3.695323 5.674154 5.607276 6.871355 7.629451 8.711943 8.278910 10.109098 0.000000 6.985096 2.883434 5.998988 6.419804 6.483901 5.262392 4.615453 2.671449 4.965079 4.290527 3.399400 2.140097 3.858492 1.080542 3.393252 2.149772 5.332192 2.998074 5.757042 5.236187 7.023147 7.604026 6.731806 8.806907 4.942605 0.000000 2.628619 6.060431 5.374993 6.336611 4.856393 4.327555 1.011303 3.724612 3.162252 5.468176 2.059656 3.270753 2.603292 4.417215 3.953201 4.692711 2.016457 4.880260 4.347409 5.195354 6.709903 6.657847 7.306432 8.080691 2.434912 5.342285 0.000000 4.065790 3.589853 4.506774 3.700395 3.751422 1.873585 2.556141 1.021241 2.901965 2.397240 2.613688 2.070474 3.969336 3.272215 4.709378 4.431921 2.805989 1.998245 3.520873 2.374138 5.511239 4.497765 5.401949 5.902451 4.671766 3.579095 3.305305 0.000000 6.988111 6.379280 7.439813 9.347457 8.145676 7.588998 4.562114 5.294751 5.872101 7.526578 3.406284 3.881194 2.145767 3.396367 1.083736 2.157057 5.686570 6.242742 7.152221 8.051799 8.832030 10.201461 9.252605 11.579042 2.478585 4.294011 4.657814 5.770812 0.000000 7.892595 4.976948 7.356769 8.657172 8.138655 7.213570 5.303619 4.593953 6.137838 6.576529 3.887796 3.399127 3.394828 2.144567 2.157143 1.083590 6.305137 5.218243 7.206203 7.403835 8.566544 9.742538 8.588701 11.026947 4.297799 2.473044 5.753899 5.362061 2.493683 0.000000 6.115893 2.650967 4.020991 2.298949 3.601031 3.166177 5.464810 3.203097 4.218363 1.012682 5.426556 4.473766 6.725430 5.149942 7.188300 6.500656 5.000804 2.031294 3.732098 2.036849 4.131302 3.761074 3.125244 4.465220 7.524019 4.838671 6.376972 3.394954 8.255453 7.165741 0.000000 5.226750 5.560481 2.084655 4.821150 2.482911 5.574811 6.122258 5.912031 3.893473 4.890771 6.674748 6.603463 7.739717 7.605828 8.603522 8.540532 4.866283 5.288332 2.615182 4.971543 1.091729 5.372257 2.172125 5.611796 8.048135 7.836077 6.881000 5.892623 9.485516 9.387982 4.655531 0.000000 6.188950 5.102966 2.011574 5.867142 3.696553 6.497241 6.514069 6.098517 4.232600 5.316386 6.736564 6.559922 7.627678 7.305955 8.270667 8.120066 5.443864 5.359985 3.255169 5.815853 1.090537 6.714077 2.162311 7.014308 8.010456 7.480686 7.360776 6.364361 9.078689 8.838739 4.983167 1.771964 0.000000 5.793342 6.564665 6.478061 2.080842 4.481256 2.675543 6.281613 5.265639 5.875866 3.929985 6.972678 6.573357 8.334274 7.659082 9.211262 8.912202 5.764872 5.123102 5.425220 2.659354 6.591476 1.091157 6.070298 2.172465 8.812141 7.640977 6.711591 4.522465 10.254284 9.768432 4.254629 6.386916 7.677592 0.000000 4.548392 6.369588 5.235211 2.077213 3.048820 2.648779 5.587541 5.120165 4.803108 3.877078 6.484639 6.321316 7.838587 7.560988 8.864138 8.741682 4.743346 4.977340 4.156253 2.618832 5.315037 1.090878 5.113277 2.170629 8.191541 7.714691 6.037205 4.380032 9.883858 9.686361 4.181008 4.930738 6.397407 1.779208 0.000000 5.886880 4.002280 2.814646 3.027699 2.652100 4.344775 6.067983 4.734160 4.098474 2.974349 6.345251 5.783338 7.596140 6.640467 8.260660 7.833950 5.110514 3.728900 2.976500 3.333488 2.169546 4.060643 1.090715 4.307261 8.189890 6.563168 6.962173 4.809465 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6.156167 11.659213 11.136492 4.396682 4.794981 6.218438 3.077830 2.509345 3.675287 5.413420 4.697392 0.000000 6.946966 8.076916 7.141984 3.344241 5.135678 4.807958 8.080921 7.277582 7.166941 5.562524 8.910860 8.590874 10.285594 9.723195 11.243122 10.988511 7.230706 6.883522 6.317592 4.477302 6.786644 2.132144 6.273620 1.092981 10.682537 9.701745 8.525928 6.620446 12.285974 11.866366 5.515075 6.281069 7.804615 2.508879 2.505950 5.270483 7.014723 6.443605 1.772671 0.000000 7.543238 7.116987 6.954406 2.654217 5.263158 4.603776 8.152792 6.740030 7.139213 4.720347 8.725133 8.136080 10.124466 9.095212 10.904655 10.438763 7.417402 6.111693 6.295348 3.928327 6.538169 2.158405 5.665265 1.092571 10.685522 8.889358 8.746268 6.263032 11.979928 11.213046 4.470430 6.284266 7.531134 2.513733 3.078007 4.632414 6.218800 5.796633 1.779311 1.772570 0.000000 C14H17N4O4S2(1-) 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 0 352.30419999999975 AuxInfo=1/0/N:24,23,22,21,16,15,14,13,12,11,18,17,20,19,8,7,10,9,6,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,19.1,20.1,23.1,24.1/rA:41nS1S1OOO1O1NNN2NC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s7;s8s11;s11;s12;s13;s14s15;s1s7s9;s2s8s10;s3s5s9;s4s6s10;s3;s4;s21;s22;s13;s14;s7;s8;s15;s16;s10;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:.0103,3.5908,.3124;.6737,-2.9889,.3866;-.7735,-.0207,2.7346;-3.0388,-.6134,-1.4542;-1.8951,1.0171,1.0614;-1.1453,.4734,-2.0593;1.9006,1.8808,-.3631;1.0761,-.7531,-1.0998;.438,1.0034,1.1722;-1.0922,-1.5484,-.9384;2.8069,.7887,-.3725;2.4237,-.5172,-.7333;4.157,1.0502,-.111;3.3871,-1.5246,-.8162;5.1101,.0409,-.1878;4.7224,-1.2527,-.5377;.7583,2.035,.3998;.2515,-1.6868,-.5945;-.814,.7412,1.5868;-1.7178,-.4663,-1.5279;-2.0349,-.519,3.2511;-3.8501,.4847,-1.985;-2.5539,-1.7116,2.4662;-5.2951,.1275,-1.7325;4.4457,2.0598,.1591;3.0839,-2.5151,-1.1236;2.2799,2.7504,-.7134;.6039,.029,-1.5562;6.1491,.2644,.0242;5.4574,-2.0455,-.6117;-1.7052,-2.2234,-.4978;-2.7628,.2944,3.2727;-1.8002,-.8026,4.2776;-3.6286,.5866,-3.0485;-3.5555,1.3984,-1.4671;-2.8514,-1.4248,1.4567;-1.7911,-2.4907,2.3991;-3.4284,-2.1247,2.978;-5.4871,.0129,-.6632;-5.9311,.9307,-2.1133;-5.5659,-.7989,-2.2445; 0.2781712 0.1619586 0.1459177 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= 646 RedAO= T EigKep= 3.23D-06 NBF= 646 NBsUse= 644 1.00D-06 EigRej= 8.52D-07 NBFU= 644 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= 663 663 663 663 663 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1860.65107050794 -1860.65107051 1 1.855193592397e+03 -9.464518058563e+03 3.219812012444e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414667168 LenY= 1414217598 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= 41. Will process 42 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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. 12695 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 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= 780000000 NMat= 123 IRICut= 307 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 5.31D-14 1.00D-09 XBig12= 3.62D+02 7.53D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 5.31D-14 1.00D-09 XBig12= 5.99D+01 6.85D-01. 123 vectors produced by pass 2 Test12= 5.31D-14 1.00D-09 XBig12= 6.27D-01 1.13D-01. 123 vectors produced by pass 3 Test12= 5.31D-14 1.00D-09 XBig12= 4.85D-03 7.95D-03. 123 vectors produced by pass 4 Test12= 5.31D-14 1.00D-09 XBig12= 1.87D-05 4.72D-04. 112 vectors produced by pass 5 Test12= 5.31D-14 1.00D-09 XBig12= 4.54D-08 1.77D-05. 53 vectors produced by pass 6 Test12= 5.31D-14 1.00D-09 XBig12= 8.37D-11 5.82D-07. 3 vectors produced by pass 7 Test12= 5.31D-14 1.00D-09 XBig12= 1.28D-13 2.78D-08. 1 vectors produced by pass 8 Test12= 5.31D-14 1.00D-09 XBig12= 2.09D-16 1.48D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 784 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 403.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 469.418 -15.468 438.522 -9.792 -37.580 303.097 459.182 -19.725 462.430 -2.393 -46.415 319.327 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT86452.400S Wed Nov 6 00:59:37 2024 -88.80238 -88.77762 -19.18130 -19.14940 -19.12953 -19.09279 -14.37474 -14.36323 -14.34336 -14.28393 -10.35165 -10.30843 -10.30792 -10.27348 -10.22828 -10.22813 -10.22595 -10.21446 -10.18037 -10.17937 -10.17805 -10.17658 -10.15998 -10.15129 -7.89034 -7.86489 -5.85461 -5.84877 -5.84532 -5.82923 -5.82292 -5.82048 -1.13566 -1.08999 -1.04630 -1.00725 -1.00075 -0.97219 -0.93858 -0.89149 -0.85298 -0.79165 -0.76851 -0.76118 -0.75226 -0.74201 -0.69973 -0.66806 -0.65826 -0.64677 -0.62110 -0.60930 -0.60333 -0.58540 -0.57112 -0.55478 -0.54093 -0.53363 -0.51386 -0.51323 -0.50418 -0.48233 -0.47877 -0.46676 -0.46158 -0.45840 -0.45302 -0.43979 -0.43511 -0.42658 -0.41977 -0.40777 -0.39674 -0.39302 -0.39123 -0.38823 -0.37813 -0.37544 -0.36931 -0.36653 -0.36409 -0.36177 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2.12509 2.13196 2.13786 2.14413 2.17278 2.18748 2.19958 2.22211 2.22672 2.26900 2.27209 2.28027 2.30106 2.32222 2.33055 2.35061 2.35520 2.37098 2.38071 2.39524 2.40449 2.42574 2.45057 2.46154 2.46527 2.47572 2.49136 2.50512 2.51273 2.51805 2.52421 2.53545 2.55143 2.56772 2.57790 2.59905 2.60934 2.61003 2.63131 2.64566 2.65598 2.65659 2.66376 2.67180 2.67698 2.68981 2.69578 2.70787 2.71036 2.71983 2.72535 2.74070 2.74716 2.75333 2.75869 2.76850 2.77126 2.79062 2.79720 2.80381 2.81005 2.83331 2.83666 2.84353 2.85382 2.86818 2.87521 2.88426 2.88706 2.90592 2.90851 2.92019 2.93294 2.94778 2.96103 2.97008 2.98413 2.99478 3.01121 3.02973 3.04760 3.05247 3.06570 3.07216 3.08904 3.10885 3.11992 3.12863 3.15169 3.20611 3.21567 3.22021 3.23182 3.23433 3.26570 3.28363 3.31942 3.35304 3.35498 3.35612 3.36822 3.38266 3.38984 3.40513 3.43362 3.45773 3.47816 3.52095 3.53615 3.58989 3.61729 3.64930 3.67241 3.70193 3.81303 3.81387 3.81956 3.83054 3.84294 3.86190 3.87133 3.90323 3.91335 3.94732 3.97935 4.01476 4.02890 4.04881 4.05276 4.06641 4.11690 4.11911 4.12855 4.17274 4.19136 4.26087 4.26400 4.40845 4.64534 4.78092 4.79791 4.85245 4.86190 4.96281 5.06448 5.09906 5.12023 5.12437 5.19794 5.21460 5.27802 5.29627 5.42009 5.45049 5.68108 5.72740 5.90561 5.91963 8.01977 8.05852 17.39718 17.40734 17.45023 17.45896 17.57739 17.59421 23.61174 23.74658 23.80057 23.83673 23.86093 23.86989 23.90309 23.94748 23.95775 23.98224 24.00135 24.04629 24.09396 24.19097 35.57596 35.62336 35.64510 35.69400 49.91939 49.94557 50.02106 50.03776 189.19711 189.24605 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 S S O O O O 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 -0.698319 -0.495579 -0.102515 -0.062375 -0.370448 -0.293565 -0.113044 0.145168 -0.229468 -0.039460 0.266548 0.215126 -0.327046 -0.089558 -0.284763 -0.391372 -0.146148 -0.202472 -0.129950 0.010972 -0.011705 -0.095581 -0.494869 -0.477851 0.170548 0.175785 0.362975 0.315237 0.167898 0.167105 0.340760 0.171996 0.174136 0.194588 0.204192 0.155856 0.166208 0.159542 0.158413 0.172393 0.160640 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 S S O O O O N N N N C C C C C C C C C C C C C C -0.698319 -0.495579 -0.102515 -0.062375 -0.370448 -0.293565 0.249931 0.460405 -0.229468 0.301300 0.266548 0.215126 -0.156498 0.086227 -0.116865 -0.224267 -0.146148 -0.202472 -0.129950 0.010972 0.334427 0.303199 -0.013264 0.013595 -1.00000 -1.74599773e-01 -3.00753316e+00 -2.18016120e+00 4.69417958e+02 -1.54681467e+01 4.38521916e+02 -9.79220735e+00 -3.75796817e+01 3.03097108e+02 -13.8615 -6.5766 -0.0013 -0.0009 -0.0007 13.5358 25.2425 28.3109 43.7021 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.0293 27.0246 43.2194 56.9041 62.2972 69.6945 77.9534 82.5335 98.0746 107.6780 108.6071 124.3305 125.8645 157.7040 169.3340 173.7186 188.5930 200.1573 256.5181 267.9844 272.7593 278.7203 308.9190 321.0688 338.2464 369.5089 382.9205 397.1191 441.2520 452.4633 485.0654 512.5162 537.5746 552.6226 579.1575 605.6542 623.7727 626.4672 638.8732 658.6340 696.1516 728.4667 745.7636 752.8962 762.8027 774.4308 782.7707 785.0883 810.6280 833.2561 842.0201 850.8414 875.2815 883.6812 888.6858 960.6548 965.1570 979.6076 999.4583 1016.0795 1034.9535 1048.6020 1065.5808 1105.3048 1117.9872 1133.4161 1139.1347 1172.5162 1181.5057 1184.5656 1185.0924 1226.0709 1236.5621 1258.7216 1289.8260 1304.5401 1312.7171 1324.9874 1332.4341 1367.2038 1391.9057 1398.5940 1412.0424 1424.6418 1429.5550 1465.7951 1466.1389 1470.4768 1478.6268 1482.8462 1500.9605 1501.9176 1505.9283 1524.4114 1528.5322 1577.4134 1617.5102 1625.5147 1642.0838 1690.5030 3034.8163 3037.0267 3063.6260 3067.2923 3099.0224 3101.8476 3106.7641 3108.7886 3127.5354 3129.2560 3174.7402 3184.1500 3195.8606 3219.7768 3397.5956 3581.8920 3587.1653 5.8272 4.8321 4.5939 5.5492 6.1127 4.3472 6.5663 3.3406 4.2314 6.9384 4.1411 4.6518 5.6087 3.0150 5.7513 4.3840 5.7314 6.9842 1.4331 2.4073 1.8469 6.5731 5.8356 5.3241 3.3959 9.1130 4.7201 4.4853 6.9489 4.2278 3.6315 3.2731 1.7681 3.7847 3.6366 4.2554 5.1036 6.8541 1.2540 5.5330 5.7922 5.5177 2.5648 2.8784 1.5821 3.1021 5.2480 3.8806 1.9240 1.1086 2.4468 3.0028 2.4113 2.8194 2.5786 3.4163 1.5625 3.3710 1.3043 3.9690 5.1487 5.7823 2.2021 1.9830 3.0760 2.2493 2.4411 1.5257 1.0920 1.9941 1.8420 3.2208 5.8342 2.6198 3.4367 1.0954 2.1354 1.1129 4.7651 2.9788 1.2546 1.3081 1.3410 1.4118 3.2459 1.0699 1.0368 2.3648 1.0635 1.0680 1.1390 1.0982 2.3017 2.0748 1.7006 2.1378 10.1477 4.6102 5.2998 6.4131 1.0374 1.0350 1.0604 1.0577 1.0996 1.1055 1.1043 1.1013 1.1102 1.1045 1.0873 1.0914 1.0967 1.0939 1.0778 1.0770 1.0784 0.0022 0.0021 0.0051 0.0106 0.0140 0.0124 0.0235 0.0134 0.0240 0.0474 0.0288 0.0424 0.0524 0.0442 0.0972 0.0780 0.1201 0.1649 0.0556 0.1019 0.0810 0.3009 0.3281 0.3234 0.2289 0.7331 0.4078 0.4168 0.7971 0.5099 0.5034 0.5066 0.3010 0.6810 0.7187 0.9197 1.1700 1.5849 0.3016 1.4142 1.6539 1.7251 0.8404 0.9613 0.5424 1.0961 1.8946 1.4093 0.7449 0.4535 1.0221 1.2808 1.0884 1.2972 1.1999 1.8575 0.8576 1.9060 0.7676 2.4143 3.2493 3.7461 1.4732 1.4274 2.2652 1.7025 1.8663 1.2358 0.8982 1.6486 1.5242 2.8526 5.2561 2.4455 3.3687 1.0984 2.1681 1.1512 4.9844 3.2806 1.4322 1.5075 1.5753 1.6882 3.9083 1.3544 1.3131 3.0128 1.3700 1.3836 1.5119 1.4595 3.0755 2.8407 2.3410 3.1340 15.6427 7.1771 8.4198 10.7981 5.6291 5.6248 5.8641 5.8630 6.2223 6.2666 6.2798 6.2710 6.3981 6.3724 6.4570 6.5198 6.5998 6.6813 7.3304 8.1412 8.1756 7.2089 1.3846 1.4269 3.3377 1.0851 2.3736 1.7395 0.3830 9.8861 6.0887 0.4156 8.0526 0.2649 19.8015 0.3562 3.7291 8.4283 3.2752 2.6906 9.0355 4.3302 11.1527 31.3657 0.9521 9.1623 1.3212 26.2789 14.5373 25.6038 17.1082 29.3015 34.9607 158.2947 18.2326 101.1660 84.6377 33.1544 4.2583 175.2484 27.0634 30.0175 39.8331 105.6660 26.1559 194.4364 331.9684 34.6674 14.1161 5.7088 0.9831 36.0628 6.9276 13.4724 12.1911 7.7830 53.0068 20.6151 313.4214 0.7032 8.4445 512.1123 685.6439 28.2501 100.5001 243.6405 17.4219 436.9725 9.1993 4.8427 591.2058 122.7670 528.5749 300.0052 246.6075 504.7695 1.6675 55.3705 20.1970 79.1252 633.2763 14.0047 63.2712 31.1197 15.3257 1296.1752 19.8609 13.9458 171.8108 2.0818 7.3901 136.4009 17.4822 671.9519 42.3182 917.5244 488.3555 1127.5068 245.4919 77.4295 701.1998 24.8588 20.4534 49.7711 23.6096 44.6693 6.2882 11.0918 33.9663 55.2346 54.8919 1.2734 12.1604 18.8649 1.4867 560.8222 123.3676 188.1807 0.14 0.07 0.17 0.02 0.04 0.04 -0.04 0.03 0.00 -0.04 -0.09 -0.02 0.02 0.07 -0.01 -0.06 -0.01 0.02 0.05 0.02 0.07 -0.03 0.04 0.02 0.02 0.01 0.03 -0.01 -0.00 0.04 0.02 -0.00 0.00 -0.01 0.02 -0.02 0.04 -0.03 -0.05 -0.03 0.00 -0.09 0.02 -0.05 -0.12 -0.02 -0.03 -0.14 0.06 0.03 0.08 -0.01 0.03 0.03 0.00 0.04 0.01 -0.04 -0.03 0.01 -0.06 0.05 -0.02 -0.07 -0.15 -0.09 -0.07 0.07 -0.04 -0.06 -0.25 -0.20 0.07 -0.05 -0.03 -0.06 0.02 -0.11 0.08 0.03 0.11 -0.04 0.04 0.04 0.03 -0.07 -0.16 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-0.000012312 0.000005504 -0.000001369 -0.000012553 -0.000002011 352.30419999999975 AuxInfo=1/0/N:24,23,22,21,16,15,14,13,12,11,18,17,20,19,8,7,10,9,6,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,19.1,20.1,23.1,24.1/rA:41nS1S1OOO1O1NNN2NC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s7;s8s11;s11;s12;s13;s14s15;s1s7s9;s2s8s10;s3s5s9;s4s6s10;s3;s4;s21;s22;s13;s14;s7;s8;s15;s16;s10;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:.2196,3.6147,-.3611;-.8365,-2.9107,-.5637;1.0079,-.0286,-2.7337;2.822,-.7778,1.6454;2.0261,.9307,-.9511;.9496,.422,2.0786;-1.828,2.0226,.1145;-1.241,-.6603,.8999;-.2821,1.0624,-1.2835;.8798,-1.588,.9375;-2.7964,.9889,.0268;-2.5304,-.3397,.4094;-4.0968,1.3347,-.3593;-3.5574,-1.2857,.3902;-5.113,.3862,-.3836;-4.8407,-.9303,-.0112;-.6108,2.1087,-.5347;-.4308,-1.6414,.4661;.9853,.7246,-1.5798;1.5115,-.5492,1.5947;2.2799,-.6021,-3.1328;3.6448,.2656,2.2618;2.6473,-1.8278,-2.314;5.0826,-.1795,2.1444;-4.2958,2.3614,-.6455;-3.3463,-2.2944,.7151;-2.1849,2.9127,.4358;-.7675,.0891,1.407;-6.1114,.6747,-.6911;-5.6267,-1.6763,-.0154;1.4896,-2.298,.5505;3.055,.1646,-3.077;2.1274,-.8665,-4.1798;3.3294,.3768,3.3005;3.4577,1.198,1.7274;2.8641,-1.5642,-1.2781;1.8352,-2.5583,-2.3275;3.5396,-2.2924,-2.7445;5.3685,-.3014,1.097;5.7275,.5811,2.5919;5.2458,-1.123,2.6706; Gaussian 16 6-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C14H17N4O4S2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 352.30419999999975 AuxInfo=1/0/N:24,23,22,21,16,15,14,13,12,11,18,17,20,19,8,7,10,9,6,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,19.1,20.1,23.1,24.1/rA:41nS1S1OOO1O1NNN2NC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s7;s8s11;s11;s12;s13;s14s15;s1s7s9;s2s8s10;s3s5s9;s4s6s10;s3;s4;s21;s22;s13;s14;s7;s8;s15;s16;s10;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:.2196,3.6147,-.3611;-.8365,-2.9107,-.5637;1.0079,-.0286,-2.7337;2.822,-.7778,1.6454;2.0261,.9307,-.9511;.9496,.422,2.0786;-1.828,2.0226,.1145;-1.241,-.6603,.8999;-.2821,1.0624,-1.2835;.8798,-1.588,.9375;-2.7964,.9889,.0268;-2.5304,-.3397,.4094;-4.0968,1.3347,-.3593;-3.5574,-1.2857,.3902;-5.113,.3862,-.3836;-4.8407,-.9303,-.0112;-.6108,2.1087,-.5347;-.4308,-1.6414,.4661;.9853,.7246,-1.5798;1.5115,-.5492,1.5947;2.2799,-.6021,-3.1328;3.6448,.2656,2.2618;2.6473,-1.8278,-2.314;5.0826,-.1795,2.1444;-4.2958,2.3614,-.6455;-3.3463,-2.2944,.7151;-2.1849,2.9127,.4358;-.7675,.0891,1.407;-6.1114,.6747,-.6912;-5.6267,-1.6763,-.0154;1.4896,-2.298,.5505;3.055,.1646,-3.077;2.1274,-.8665,-4.1798;3.3294,.3768,3.3005;3.4577,1.198,1.7274;2.8641,-1.5642,-1.2781;1.8352,-2.5583,-2.3275;3.5396,-2.2923,-2.7445;5.3685,-.3014,1.097;5.7275,.5811,2.5919;5.2458,-1.123,2.6706; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction thiophanate CONF89 water 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 32 32 16 16 16 16 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 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 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 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(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 670 A 646 A 646 1028 670 97 97 2528.9043454390 41 41 41 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 -0.0529956563 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.613485 0.000000 4.418627 4.051917 0.000000 5.485750 4.776457 4.798852 0.000000 3.288711 4.806445 2.265968 3.208509 0.000000 4.083941 4.612904 4.833657 2.265626 3.255239 0.000000 2.637005 5.077496 4.512462 5.639977 4.145169 3.759653 0.000000 4.690386 2.714769 4.319721 4.132519 4.078227 2.712830 2.856531 0.000000 2.759832 4.075725 2.226568 4.647623 2.335748 3.637372 2.294825 2.941864 0.000000 5.402910 2.636090 3.990777 2.220306 3.350411 2.312391 4.587690 2.315155 3.647997 0.000000 4.017720 4.404165 4.809210 6.108075 4.921068 4.308642 1.419214 2.429351 2.836202 4.580942 0.000000 4.877856 3.228942 4.742920 5.510715 4.922062 3.934056 2.482094 1.416317 3.144268 3.669712 1.407938 0.000000 4.881544 5.356747 5.792608 7.506776 6.164702 5.678251 2.417621 3.704245 3.934469 5.915318 1.399827 2.418301 0.000000 6.232504 3.309608 5.672838 6.521530 6.155262 5.106848 3.743204 2.452864 4.363747 4.481042 2.425847 1.396427 2.778359 0.000000 6.233815 5.402844 6.569716 8.272669 7.182355 6.543646 3.703647 4.211341 4.960337 6.446507 2.428596 2.797478 1.390311 2.411256 0.000000 6.810785 4.501184 6.513967 7.841281 7.176403 6.302724 4.220431 3.723069 5.135251 5.835881 2.804254 2.421468 2.409368 1.390839 1.395040 0.000000 1.728535 5.024585 3.467508 4.986913 2.917943 3.479822 1.382239 3.181649 1.327901 4.249170 2.519194 3.251267 3.575177 4.589084 4.822840 5.234696 0.000000 5.360414 1.684143 3.861352 3.566177 3.828966 2.960262 3.937088 1.344236 3.223925 1.393880 3.564732 2.470955 4.793493 3.147619 5.172631 4.492283 3.885497 0.000000 3.228641 4.191331 1.378180 4.004094 1.233324 3.670987 3.531291 3.608761 1.344658 3.419986 4.117287 4.177219 5.262027 5.343940 6.223707 6.256305 2.356940 3.433497 0.000000 4.778385 3.968427 4.388555 1.331258 2.989334 1.221968 4.467449 2.841011 3.754750 1.382025 4.835576 4.217317 6.230604 5.261829 6.976626 6.563176 4.012882 2.497821 3.460727 0.000000 5.450590 4.652136 1.451240 4.812104 2.678403 5.475111 5.857411 5.353775 3.571342 4.415872 6.187334 5.979504 7.218405 6.852182 7.949218 7.781708 4.738620 4.623895 2.418310 4.789806 0.000000 5.461541 6.176974 5.656416 1.464812 3.658618 2.705886 6.135944 5.155861 5.350177 3.582584 6.856243 6.475376 8.242879 7.601355 9.149423 8.865718 5.415499 4.844778 4.694851 2.379055 5.631913 0.000000 6.271288 4.046456 2.470023 4.100018 3.138939 5.219058 6.383760 5.177975 4.242285 3.708649 6.561057 6.036544 7.700998 6.790061 8.297684 7.885377 5.410848 4.151989 3.133124 4.266445 1.519139 5.129917 0.000000 6.657514 7.058983 6.357785 2.391026 4.489614 4.176994 7.531690 6.462765 6.486312 4.593872 8.241872 7.809793 9.634411 8.885356 10.519553 10.182455 6.695372 5.945702 5.610235 3.631980 5.990233 1.509698 5.340881 0.000000 4.694722 6.306241 6.180772 8.109674 6.489001 6.220662 2.604284 4.566321 4.266635 6.700113 2.141009 3.394937 1.084270 3.862567 2.153555 3.396300 3.695323 5.674154 5.607276 6.871355 7.629451 8.711943 8.278910 10.109098 0.000000 6.985096 2.883434 5.998988 6.419804 6.483901 5.262392 4.615453 2.671449 4.965079 4.290527 3.399400 2.140097 3.858492 1.080542 3.393252 2.149772 5.332192 2.998074 5.757042 5.236187 7.023147 7.604026 6.731806 8.806907 4.942605 0.000000 2.628619 6.060431 5.374993 6.336611 4.856393 4.327555 1.011303 3.724612 3.162252 5.468176 2.059656 3.270753 2.603292 4.417215 3.953201 4.692711 2.016457 4.880260 4.347409 5.195354 6.709903 6.657847 7.306432 8.080691 2.434912 5.342285 0.000000 4.065790 3.589853 4.506774 3.700395 3.751422 1.873585 2.556141 1.021241 2.901965 2.397240 2.613688 2.070474 3.969336 3.272215 4.709378 4.431921 2.805989 1.998245 3.520873 2.374138 5.511239 4.497765 5.401949 5.902451 4.671766 3.579095 3.305305 0.000000 6.988111 6.379280 7.439813 9.347457 8.145676 7.588998 4.562114 5.294751 5.872101 7.526578 3.406284 3.881194 2.145767 3.396367 1.083736 2.157057 5.686570 6.242742 7.152221 8.051799 8.832030 10.201461 9.252605 11.579042 2.478585 4.294011 4.657814 5.770812 0.000000 7.892595 4.976948 7.356769 8.657172 8.138655 7.213570 5.303619 4.593953 6.137838 6.576529 3.887796 3.399127 3.394828 2.144567 2.157143 1.083590 6.305137 5.218243 7.206203 7.403835 8.566544 9.742538 8.588701 11.026947 4.297799 2.473044 5.753899 5.362061 2.493683 0.000000 6.115893 2.650967 4.020991 2.298949 3.601031 3.166177 5.464810 3.203097 4.218363 1.012682 5.426556 4.473766 6.725430 5.149942 7.188300 6.500656 5.000804 2.031294 3.732098 2.036849 4.131302 3.761074 3.125244 4.465220 7.524019 4.838671 6.376972 3.394954 8.255453 7.165741 0.000000 5.226750 5.560481 2.084655 4.821150 2.482911 5.574811 6.122258 5.912031 3.893473 4.890771 6.674748 6.603463 7.739717 7.605828 8.603522 8.540532 4.866283 5.288332 2.615182 4.971543 1.091729 5.372257 2.172125 5.611796 8.048135 7.836077 6.881000 5.892623 9.485516 9.387982 4.655531 0.000000 6.188950 5.102966 2.011574 5.867142 3.696553 6.497241 6.514069 6.098517 4.232600 5.316386 6.736564 6.559922 7.627678 7.305955 8.270667 8.120066 5.443864 5.359985 3.255169 5.815853 1.090537 6.714077 2.162311 7.014308 8.010456 7.480686 7.360776 6.364361 9.078689 8.838739 4.983167 1.771964 0.000000 5.793342 6.564665 6.478061 2.080842 4.481256 2.675543 6.281613 5.265639 5.875866 3.929985 6.972678 6.573357 8.334274 7.659082 9.211262 8.912202 5.764872 5.123102 5.425220 2.659354 6.591476 1.091157 6.070298 2.172465 8.812141 7.640977 6.711591 4.522465 10.254284 9.768432 4.254629 6.386916 7.677592 0.000000 4.548392 6.369588 5.235211 2.077213 3.048820 2.648779 5.587541 5.120165 4.803108 3.877078 6.484639 6.321316 7.838587 7.560988 8.864138 8.741682 4.743346 4.977340 4.156253 2.618832 5.315037 1.090878 5.113277 2.170629 8.191541 7.714691 6.037205 4.380032 9.883858 9.686361 4.181008 4.930738 6.397407 1.779208 0.000000 5.886880 4.002280 2.814646 3.027699 2.652100 4.344775 6.067983 4.734160 4.098474 2.974349 6.345251 5.783338 7.596140 6.640467 8.260660 7.833950 5.110514 3.728900 2.976500 3.333488 2.169546 4.060643 1.090715 4.307261 8.189890 6.563168 6.962173 4.809465 9.269068 8.584877 2.402420 2.502250 3.073989 4.994740 4.124945 0.000000 6.677088 3.220825 2.692392 4.464107 3.755579 5.392598 6.353569 4.845802 4.322358 3.537617 6.291051 5.609919 7.363292 6.171350 7.792770 7.251462 5.565789 3.712175 3.472634 4.418673 2.161695 5.684327 1.092397 6.016838 8.038785 6.014628 7.329989 5.265844 8.733728 7.861541 2.910409 3.076362 2.525579 6.520913 5.760653 1.774319 0.000000 7.183088 4.928392 3.396234 4.698894 3.986856 6.110414 7.456841 6.228902 5.290994 4.596460 7.654527 7.113672 8.784035 7.823474 9.360391 8.919411 6.440353 5.147434 4.121096 5.097003 2.143543 5.622932 1.094203 5.544886 9.351842 7.706161 8.365193 6.438678 10.303443 9.583761 3.880678 2.526306 2.467354 6.611357 5.673357 1.771107 1.774703 0.000000 6.631284 6.933150 5.810639 2.648013 4.109075 4.583982 7.626045 6.622134 6.281396 4.672123 8.335253 7.928817 9.715405 9.007726 10.607879 10.288421 6.650055 5.985436 5.237430 3.896800 5.246115 2.156268 4.622758 1.092505 10.174760 8.947912 8.235404 6.156167 11.659213 11.136492 4.396682 4.794981 6.218438 3.077830 2.509345 3.675287 5.413420 4.697392 0.000000 6.946966 8.076916 7.141984 3.344241 5.135678 4.807958 8.080921 7.277582 7.166941 5.562524 8.910860 8.590874 10.285594 9.723195 11.243122 10.988511 7.230706 6.883522 6.317592 4.477302 6.786644 2.132144 6.273620 1.092981 10.682537 9.701745 8.525928 6.620446 12.285974 11.866366 5.515075 6.281069 7.804615 2.508879 2.505950 5.270483 7.014723 6.443605 1.772671 0.000000 7.543238 7.116987 6.954406 2.654217 5.263158 4.603776 8.152792 6.740030 7.139213 4.720347 8.725133 8.136080 10.124466 9.095212 10.904655 10.438763 7.417402 6.111693 6.295348 3.928327 6.538169 2.158405 5.665265 1.092571 10.685522 8.889358 8.746268 6.263032 11.979928 11.213046 4.470430 6.284266 7.531134 2.513733 3.078007 4.632414 6.218800 5.796633 1.779311 1.772570 0.000000 C14H17N4O4S2(1-) 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 0 352.30419999999975 AuxInfo=1/0/N:24,23,22,21,16,15,14,13,12,11,18,17,20,19,8,7,10,9,6,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,19.1,20.1,23.1,24.1/rA:41nS1S1OOO1O1NNN2NC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s7;s8s11;s11;s12;s13;s14s15;s1s7s9;s2s8s10;s3s5s9;s4s6s10;s3;s4;s21;s22;s13;s14;s7;s8;s15;s16;s10;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:.0103,3.5908,.3124;.6737,-2.9889,.3866;-.7735,-.0207,2.7346;-3.0388,-.6134,-1.4542;-1.8951,1.0171,1.0614;-1.1453,.4734,-2.0593;1.9006,1.8808,-.3631;1.0761,-.7531,-1.0998;.438,1.0034,1.1722;-1.0922,-1.5484,-.9384;2.8069,.7887,-.3725;2.4237,-.5172,-.7333;4.157,1.0502,-.111;3.3871,-1.5246,-.8162;5.1101,.0409,-.1878;4.7224,-1.2527,-.5377;.7583,2.035,.3998;.2515,-1.6868,-.5945;-.814,.7412,1.5868;-1.7178,-.4663,-1.5279;-2.0349,-.519,3.2511;-3.8501,.4847,-1.985;-2.5539,-1.7116,2.4662;-5.2951,.1275,-1.7325;4.4457,2.0598,.1591;3.0839,-2.5151,-1.1236;2.2799,2.7504,-.7134;.6039,.029,-1.5562;6.1491,.2644,.0242;5.4574,-2.0455,-.6117;-1.7052,-2.2234,-.4978;-2.7628,.2944,3.2727;-1.8002,-.8026,4.2776;-3.6286,.5866,-3.0485;-3.5555,1.3984,-1.4671;-2.8514,-1.4248,1.4567;-1.7911,-2.4907,2.3991;-3.4284,-2.1247,2.978;-5.4871,.0129,-.6632;-5.9311,.9307,-2.1133;-5.5659,-.7989,-2.2445; 0.2781712 0.1619586 0.1459177 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= 646 RedAO= T EigKep= 3.23D-06 NBF= 646 NBsUse= 644 1.00D-06 EigRej= 8.52D-07 NBFU= 644 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= 663 662 662 663 663 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1860.65107050794 -1860.65107051 1 1.855193592335e+03 -9.464518058453e+03 3.219812012396e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414667168 LenY= 1414217598 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. PT948S Wed Nov 6 01:03:08 2024 -88.80238 -88.77762 -19.18130 -19.14940 -19.12953 -19.09279 -14.37474 -14.36323 -14.34336 -14.28393 -10.35165 -10.30843 -10.30792 -10.27348 -10.22828 -10.22813 -10.22595 -10.21446 -10.18037 -10.17937 -10.17805 -10.17658 -10.15998 -10.15129 -7.89034 -7.86489 -5.85461 -5.84877 -5.84532 -5.82923 -5.82292 -5.82048 -1.13566 -1.08999 -1.04630 -1.00725 -1.00075 -0.97219 -0.93858 -0.89149 -0.85298 -0.79165 -0.76851 -0.76118 -0.75226 -0.74201 -0.69973 -0.66806 -0.65826 -0.64677 -0.62110 -0.60930 -0.60333 -0.58540 -0.57112 -0.55478 -0.54093 -0.53363 -0.51386 -0.51323 -0.50418 -0.48233 -0.47877 -0.46676 -0.46158 -0.45840 -0.45302 -0.43979 -0.43511 -0.42658 -0.41977 -0.40777 -0.39674 -0.39302 -0.39123 -0.38823 -0.37813 -0.37544 -0.36931 -0.36653 -0.36409 -0.36177 -0.35865 -0.33611 -0.32450 -0.31806 -0.30848 -0.30539 -0.29652 -0.27623 -0.25932 -0.25412 -0.23981 -0.23359 -0.22478 -0.20787 -0.20277 -0.05111 -0.03509 -0.01356 -0.00115 0.00309 0.01318 0.01466 0.02156 0.02572 0.02875 0.03098 0.03420 0.03937 0.04089 0.04446 0.04833 0.05068 0.05503 0.05657 0.06138 0.06409 0.06833 0.07107 0.07258 0.07435 0.08246 0.08513 0.08773 0.08977 0.09252 0.09401 0.09646 0.09862 0.10293 0.11228 0.11385 0.11891 0.12018 0.12286 0.12619 0.12943 0.13266 0.13536 0.13759 0.13878 0.14010 0.14250 0.14695 0.14920 0.15213 0.15452 0.15815 0.16201 0.16548 0.17130 0.17440 0.17581 0.18039 0.18123 0.18340 0.18697 0.19034 0.19103 0.19471 0.19689 0.20394 0.20725 0.20828 0.20999 0.21482 0.21577 0.21930 0.21950 0.22150 0.22389 0.22865 0.23083 0.23209 0.23581 0.23887 0.24135 0.24410 0.24830 0.24914 0.25318 0.25510 0.25983 0.26261 0.26403 0.26642 0.27225 0.27461 0.27963 0.28048 0.28536 0.28589 0.28904 0.29174 0.29513 0.29874 0.30141 0.30379 0.30806 0.31418 0.31551 0.31858 0.32476 0.32757 0.33153 0.33392 0.34113 0.34255 0.34628 0.35070 0.35438 0.35828 0.35951 0.36170 0.36511 0.37208 0.37378 0.37630 0.38111 0.38393 0.38658 0.38985 0.39231 0.39950 0.40648 0.40747 0.41573 0.41865 0.42225 0.42439 0.42917 0.43412 0.44054 0.44481 0.45417 0.46025 0.46399 0.47128 0.47687 0.48110 0.49308 0.49890 0.50407 0.51910 0.52420 0.53272 0.54289 0.54695 0.54887 0.55903 0.56270 0.56740 0.56980 0.57166 0.57397 0.58712 0.59526 0.60420 0.61342 0.61960 0.62413 0.62991 0.63641 0.64612 0.64744 0.65093 0.65738 0.66375 0.67415 0.67981 0.68196 0.68789 0.69261 0.69777 0.70225 0.70652 0.71060 0.71419 0.71919 0.72399 0.72630 0.73425 0.73518 0.74280 0.74566 0.74936 0.75444 0.75715 0.76319 0.77074 0.77438 0.78000 0.79364 0.80044 0.80862 0.81653 0.82101 0.82630 0.82840 0.83221 0.85065 0.85655 0.86362 0.86928 0.87368 0.87901 0.88508 0.88678 0.89415 0.90966 0.91530 0.92110 0.92548 0.93032 0.94348 0.94887 0.95526 0.95833 0.96713 0.97513 0.98246 0.99631 1.00322 1.00403 1.01831 1.01948 1.02401 1.03237 1.04257 1.04960 1.05732 1.06274 1.06614 1.06987 1.07190 1.08591 1.09090 1.09859 1.10740 1.11849 1.12654 1.13235 1.13975 1.14218 1.15888 1.16944 1.18277 1.20624 1.21591 1.21975 1.23259 1.23982 1.24874 1.25810 1.26206 1.26784 1.27787 1.28393 1.29215 1.30486 1.31572 1.31903 1.33595 1.34812 1.36207 1.36564 1.37361 1.38098 1.39009 1.39973 1.41237 1.43793 1.45335 1.46556 1.47650 1.48445 1.49761 1.50125 1.50406 1.52170 1.52492 1.53630 1.54132 1.54487 1.55796 1.56904 1.56967 1.57716 1.58421 1.58625 1.59120 1.60115 1.61098 1.61314 1.62102 1.62218 1.63490 1.64630 1.65481 1.66227 1.66772 1.66901 1.67856 1.68396 1.69502 1.70164 1.71808 1.72442 1.73167 1.74036 1.74791 1.75285 1.75513 1.76791 1.78748 1.79135 1.79744 1.79848 1.80249 1.81177 1.82177 1.82580 1.83528 1.83726 1.84824 1.85319 1.85646 1.87892 1.88533 1.89645 1.90127 1.90768 1.91608 1.92138 1.92934 1.93988 1.95180 1.96138 1.97544 1.98666 1.99309 2.00015 2.01383 2.01855 2.02937 2.03010 2.04196 2.05961 2.07425 2.08117 2.09325 2.09805 2.11347 2.12509 2.13196 2.13786 2.14413 2.17278 2.18748 2.19958 2.22211 2.22672 2.26900 2.27209 2.28027 2.30106 2.32222 2.33055 2.35061 2.35520 2.37098 2.38071 2.39524 2.40449 2.42574 2.45057 2.46154 2.46527 2.47572 2.49136 2.50512 2.51273 2.51805 2.52421 2.53545 2.55143 2.56772 2.57790 2.59905 2.60934 2.61003 2.63131 2.64566 2.65598 2.65659 2.66376 2.67180 2.67698 2.68981 2.69578 2.70787 2.71036 2.71983 2.72535 2.74070 2.74716 2.75333 2.75869 2.76850 2.77126 2.79062 2.79720 2.80381 2.81005 2.83331 2.83666 2.84353 2.85382 2.86818 2.87521 2.88426 2.88706 2.90592 2.90851 2.92019 2.93294 2.94778 2.96103 2.97008 2.98413 2.99478 3.01121 3.02973 3.04760 3.05247 3.06570 3.07216 3.08904 3.10885 3.11992 3.12863 3.15169 3.20611 3.21567 3.22021 3.23182 3.23433 3.26570 3.28363 3.31942 3.35304 3.35498 3.35612 3.36822 3.38266 3.38984 3.40513 3.43362 3.45773 3.47816 3.52095 3.53615 3.58989 3.61729 3.64930 3.67241 3.70193 3.81303 3.81387 3.81956 3.83054 3.84294 3.86190 3.87133 3.90323 3.91335 3.94732 3.97935 4.01476 4.02890 4.04881 4.05276 4.06641 4.11690 4.11911 4.12855 4.17274 4.19136 4.26087 4.26400 4.40845 4.64534 4.78092 4.79791 4.85245 4.86190 4.96281 5.06448 5.09906 5.12023 5.12437 5.19794 5.21460 5.27802 5.29627 5.42009 5.45049 5.68108 5.72740 5.90561 5.91963 8.01977 8.05852 17.39718 17.40734 17.45023 17.45896 17.57739 17.59421 23.61174 23.74658 23.80057 23.83673 23.86093 23.86989 23.90309 23.94748 23.95775 23.98224 24.00135 24.04629 24.09396 24.19097 35.57596 35.62336 35.64510 35.69400 49.91939 49.94557 50.02106 50.03776 189.19711 189.24605 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 S S O O O O 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 -0.698319 -0.495579 -0.102515 -0.062375 -0.370448 -0.293565 -0.113044 0.145168 -0.229468 -0.039460 0.266548 0.215126 -0.327046 -0.089558 -0.284763 -0.391372 -0.146148 -0.202472 -0.129950 0.010972 -0.011705 -0.095581 -0.494869 -0.477851 0.170548 0.175785 0.362975 0.315237 0.167898 0.167105 0.340760 0.171996 0.174136 0.194588 0.204192 0.155856 0.166208 0.159542 0.158413 0.172393 0.160640 -1.00000 -0.4438 -7.6444 -5.5414 9.4520 -130.9361 -205.1200 -164.9214 13.4357 -0.1640 -3.7164 36.0564 -38.1275 2.0711 13.4357 -0.1640 -3.7164 -18.4530 -100.3878 2.3623 2.9391 7.0095 -34.7654 -63.6911 -21.0025 -26.9665 16.3070 -5716.8276 -3791.0121 -2028.0422 -7.4807 189.2471 61.9812 -48.4538 -8.3671 -40.1372 -1516.8253 -1381.9336 -895.3292 -33.6848 -13.9574 20.8059 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON24 APULGAR 2024-11-06T00:00:00.000 0 Wavefunction thiophanate CONF89 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1860.6510705 RMSD=1.910e-09 Dipole=-0.2194747,-3.0214043,2.1568008 Quadrupole=25.1403882,-26.9184971,1.7781089,-13.5216983,2.2583753,1.3642533 PG=C01 [X(C14H17N4O4S2)] 0 0.2195853529 3.6147439176 -0.361115533 0 -0.8365372914 -2.9107261846 -0.5636671341 0 1.0079279916 -0.0285524604 -2.7337032843 0 2.8220453314 -0.7778109113 1.6454032285 0 2.0261407398 0.9307408176 -0.9511174885 0 0.9496447837 0.4220036439 2.0785562452 0 -1.8280336973 2.0226274161 0.1145053517 0 -1.2409796277 -0.6603281716 0.8999260899 0 -0.2820888664 1.0624359467 -1.2834598526 0 0.8798373264 -1.588048778 0.9375174384 0 -2.7964413053 0.9888703042 0.0267536227 0 -2.5303638441 -0.3396959832 0.4093794489 0 -4.0967748675 1.3347214294 -0.3592970985 0 -3.5573649161 -1.2856923325 0.3902022387 0 -5.1130213555 0.3862387848 -0.3835773121 0 -4.8407211991 -0.9303269399 -0.011228247 0 -0.6107929831 2.1087016513 -0.5347264611 0 -0.4308269748 -1.6413655809 0.4661187207 0 0.9852697846 0.7246311286 -1.5797622512 0 1.5115382833 -0.5492427058 1.5946541054 0 2.2798717537 -0.6020974853 -3.132830444 0 3.6447832542 0.2656342972 2.261843546 0 2.6473227663 -1.8277964638 -2.3140349023 0 5.0825806161 -0.179485843 2.1443957921 0 -4.2957987613 2.3614162499 -0.6455285816 0 -3.3463049484 -2.2943725204 0.7151472 0 -2.1849332989 2.9126580253 0.4357556853 0 -0.7674617655 0.0890855875 1.406968613 0 -6.1113588792 0.6746908901 -0.6911495639 0 -5.6266862774 -1.6762551889 -0.0154278939 0 1.4895636066 -2.2979725449 0.5505210394 0 3.0550275262 0.1646407756 -3.0769892821 0 2.1273811354 -0.8664501881 -4.1797950154 0 3.3294205279 0.3767985574 3.3005021299 0 3.457727008 1.1980439048 1.7273925476 0 2.8640868253 -1.5641668751 -1.2780946294 0 1.8352145426 -2.5582960268 -2.3275408849 0 3.5396282325 -2.2923503379 -2.7444544901 0 5.3684836439 -0.3014480434 1.0970410648 0 5.72747099 0.5810740109 2.5919138832 0 5.2458371175 -1.1229940996 2.6705623134 Gaussian 16 6-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C14H17N4O4S2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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 0 352.30419999999975 AuxInfo=1/0/N:24,23,22,21,16,15,14,13,12,11,18,17,20,19,8,7,10,9,6,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,19.1,20.1,23.1,24.1/rA:41nS1S1OOO1O1NNN2NC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s7;s8s11;s11;s12;s13;s14s15;s1s7s9;s2s8s10;s3s5s9;s4s6s10;s3;s4;s21;s22;s13;s14;s7;s8;s15;s16;s10;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:.2196,3.6147,-.3611;-.8365,-2.9107,-.5637;1.0079,-.0286,-2.7337;2.822,-.7778,1.6454;2.0261,.9307,-.9511;.9496,.422,2.0786;-1.828,2.0226,.1145;-1.241,-.6603,.8999;-.2821,1.0624,-1.2835;.8798,-1.588,.9375;-2.7964,.9889,.0268;-2.5304,-.3397,.4094;-4.0968,1.3347,-.3593;-3.5574,-1.2857,.3902;-5.113,.3862,-.3836;-4.8407,-.9303,-.0112;-.6108,2.1087,-.5347;-.4308,-1.6414,.4661;.9853,.7246,-1.5798;1.5115,-.5492,1.5947;2.2799,-.6021,-3.1328;3.6448,.2656,2.2618;2.6473,-1.8278,-2.314;5.0826,-.1795,2.1444;-4.2958,2.3614,-.6455;-3.3463,-2.2944,.7151;-2.1849,2.9127,.4358;-.7675,.0891,1.407;-6.1114,.6747,-.6912;-5.6267,-1.6763,-.0154;1.4896,-2.298,.5505;3.055,.1646,-3.077;2.1274,-.8665,-4.1798;3.3294,.3768,3.3005;3.4577,1.198,1.7274;2.8641,-1.5642,-1.2781;1.8352,-2.5583,-2.3275;3.5396,-2.2923,-2.7445;5.3685,-.3014,1.097;5.7275,.5811,2.5919;5.2458,-1.123,2.6706; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 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 thiophanate CONF89 water 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 32 32 16 16 16 16 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 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 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 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(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 670 A 646 A 646 1028 670 97 97 2528.9043454390 41 41 41 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 -0.0529956563 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.613485 0.000000 4.418627 4.051917 0.000000 5.485750 4.776457 4.798852 0.000000 3.288711 4.806445 2.265968 3.208509 0.000000 4.083941 4.612904 4.833657 2.265626 3.255239 0.000000 2.637005 5.077496 4.512462 5.639977 4.145169 3.759653 0.000000 4.690386 2.714769 4.319721 4.132519 4.078227 2.712830 2.856531 0.000000 2.759832 4.075725 2.226568 4.647623 2.335748 3.637372 2.294825 2.941864 0.000000 5.402910 2.636090 3.990777 2.220306 3.350411 2.312391 4.587690 2.315155 3.647997 0.000000 4.017720 4.404165 4.809210 6.108075 4.921068 4.308642 1.419214 2.429351 2.836202 4.580942 0.000000 4.877856 3.228942 4.742920 5.510715 4.922062 3.934056 2.482094 1.416317 3.144268 3.669712 1.407938 0.000000 4.881544 5.356747 5.792608 7.506776 6.164702 5.678251 2.417621 3.704245 3.934469 5.915318 1.399827 2.418301 0.000000 6.232504 3.309608 5.672838 6.521530 6.155262 5.106848 3.743204 2.452864 4.363747 4.481042 2.425847 1.396427 2.778359 0.000000 6.233815 5.402844 6.569716 8.272669 7.182355 6.543646 3.703647 4.211341 4.960337 6.446507 2.428596 2.797478 1.390311 2.411256 0.000000 6.810785 4.501184 6.513967 7.841281 7.176403 6.302724 4.220431 3.723069 5.135251 5.835881 2.804254 2.421468 2.409368 1.390839 1.395040 0.000000 1.728535 5.024585 3.467508 4.986913 2.917943 3.479822 1.382239 3.181649 1.327901 4.249170 2.519194 3.251267 3.575177 4.589084 4.822840 5.234696 0.000000 5.360414 1.684143 3.861352 3.566177 3.828966 2.960262 3.937088 1.344236 3.223925 1.393880 3.564732 2.470955 4.793493 3.147619 5.172631 4.492283 3.885497 0.000000 3.228641 4.191331 1.378180 4.004094 1.233324 3.670987 3.531291 3.608761 1.344658 3.419986 4.117287 4.177219 5.262027 5.343940 6.223707 6.256305 2.356940 3.433497 0.000000 4.778385 3.968427 4.388555 1.331258 2.989334 1.221968 4.467449 2.841011 3.754750 1.382025 4.835576 4.217317 6.230604 5.261829 6.976626 6.563176 4.012882 2.497821 3.460727 0.000000 5.450590 4.652136 1.451240 4.812104 2.678403 5.475111 5.857411 5.353775 3.571342 4.415872 6.187334 5.979504 7.218405 6.852182 7.949218 7.781708 4.738620 4.623895 2.418310 4.789806 0.000000 5.461541 6.176974 5.656416 1.464812 3.658618 2.705886 6.135944 5.155861 5.350177 3.582584 6.856243 6.475376 8.242879 7.601355 9.149423 8.865718 5.415499 4.844778 4.694851 2.379055 5.631913 0.000000 6.271288 4.046456 2.470023 4.100018 3.138939 5.219058 6.383760 5.177975 4.242285 3.708649 6.561057 6.036544 7.700998 6.790061 8.297684 7.885377 5.410848 4.151989 3.133124 4.266445 1.519139 5.129917 0.000000 6.657514 7.058983 6.357785 2.391026 4.489614 4.176994 7.531690 6.462765 6.486312 4.593872 8.241872 7.809793 9.634411 8.885356 10.519553 10.182455 6.695372 5.945702 5.610235 3.631980 5.990233 1.509698 5.340881 0.000000 4.694722 6.306241 6.180772 8.109674 6.489001 6.220662 2.604284 4.566321 4.266635 6.700113 2.141009 3.394937 1.084270 3.862567 2.153555 3.396300 3.695323 5.674154 5.607276 6.871355 7.629451 8.711943 8.278910 10.109098 0.000000 6.985096 2.883434 5.998988 6.419804 6.483901 5.262392 4.615453 2.671449 4.965079 4.290527 3.399400 2.140097 3.858492 1.080542 3.393252 2.149772 5.332192 2.998074 5.757042 5.236187 7.023147 7.604026 6.731806 8.806907 4.942605 0.000000 2.628619 6.060431 5.374993 6.336611 4.856393 4.327555 1.011303 3.724612 3.162252 5.468176 2.059656 3.270753 2.603292 4.417215 3.953201 4.692711 2.016457 4.880260 4.347409 5.195354 6.709903 6.657847 7.306432 8.080691 2.434912 5.342285 0.000000 4.065790 3.589853 4.506774 3.700395 3.751422 1.873585 2.556141 1.021241 2.901965 2.397240 2.613688 2.070474 3.969336 3.272215 4.709378 4.431921 2.805989 1.998245 3.520873 2.374138 5.511239 4.497765 5.401949 5.902451 4.671766 3.579095 3.305305 0.000000 6.988111 6.379280 7.439813 9.347457 8.145676 7.588998 4.562114 5.294751 5.872101 7.526578 3.406284 3.881194 2.145767 3.396367 1.083736 2.157057 5.686570 6.242742 7.152221 8.051799 8.832030 10.201461 9.252605 11.579042 2.478585 4.294011 4.657814 5.770812 0.000000 7.892595 4.976948 7.356769 8.657172 8.138655 7.213570 5.303619 4.593953 6.137838 6.576529 3.887796 3.399127 3.394828 2.144567 2.157143 1.083590 6.305137 5.218243 7.206203 7.403835 8.566544 9.742538 8.588701 11.026947 4.297799 2.473044 5.753899 5.362061 2.493683 0.000000 6.115893 2.650967 4.020991 2.298949 3.601031 3.166177 5.464810 3.203097 4.218363 1.012682 5.426556 4.473766 6.725430 5.149942 7.188300 6.500656 5.000804 2.031294 3.732098 2.036849 4.131302 3.761074 3.125244 4.465220 7.524019 4.838671 6.376972 3.394954 8.255453 7.165741 0.000000 5.226750 5.560481 2.084655 4.821150 2.482911 5.574811 6.122258 5.912031 3.893473 4.890771 6.674748 6.603463 7.739717 7.605828 8.603522 8.540532 4.866283 5.288332 2.615182 4.971543 1.091729 5.372257 2.172125 5.611796 8.048135 7.836077 6.881000 5.892623 9.485516 9.387982 4.655531 0.000000 6.188950 5.102966 2.011574 5.867142 3.696553 6.497241 6.514069 6.098517 4.232600 5.316386 6.736564 6.559922 7.627678 7.305955 8.270667 8.120066 5.443864 5.359985 3.255169 5.815853 1.090537 6.714077 2.162311 7.014308 8.010456 7.480686 7.360776 6.364361 9.078689 8.838739 4.983167 1.771964 0.000000 5.793342 6.564665 6.478061 2.080842 4.481256 2.675543 6.281613 5.265639 5.875866 3.929985 6.972678 6.573357 8.334274 7.659082 9.211262 8.912202 5.764872 5.123102 5.425220 2.659354 6.591476 1.091157 6.070298 2.172465 8.812141 7.640977 6.711591 4.522465 10.254284 9.768432 4.254629 6.386916 7.677592 0.000000 4.548392 6.369588 5.235211 2.077213 3.048820 2.648779 5.587541 5.120165 4.803108 3.877078 6.484639 6.321316 7.838587 7.560988 8.864138 8.741682 4.743346 4.977340 4.156253 2.618832 5.315037 1.090878 5.113277 2.170629 8.191541 7.714691 6.037205 4.380032 9.883858 9.686361 4.181008 4.930738 6.397407 1.779208 0.000000 5.886880 4.002280 2.814646 3.027699 2.652100 4.344775 6.067983 4.734160 4.098474 2.974349 6.345251 5.783338 7.596140 6.640467 8.260660 7.833950 5.110514 3.728900 2.976500 3.333488 2.169546 4.060643 1.090715 4.307261 8.189890 6.563168 6.962173 4.809465 9.269068 8.584877 2.402420 2.502250 3.073989 4.994740 4.124945 0.000000 6.677088 3.220825 2.692392 4.464107 3.755579 5.392598 6.353569 4.845802 4.322358 3.537617 6.291051 5.609919 7.363292 6.171350 7.792770 7.251462 5.565789 3.712175 3.472634 4.418673 2.161695 5.684327 1.092397 6.016838 8.038785 6.014628 7.329989 5.265844 8.733728 7.861541 2.910409 3.076362 2.525579 6.520913 5.760653 1.774319 0.000000 7.183088 4.928392 3.396234 4.698894 3.986856 6.110414 7.456841 6.228902 5.290994 4.596460 7.654527 7.113672 8.784035 7.823474 9.360391 8.919411 6.440353 5.147434 4.121096 5.097003 2.143543 5.622932 1.094203 5.544886 9.351842 7.706161 8.365193 6.438678 10.303443 9.583761 3.880678 2.526306 2.467354 6.611357 5.673357 1.771107 1.774703 0.000000 6.631284 6.933150 5.810639 2.648013 4.109075 4.583982 7.626045 6.622134 6.281396 4.672123 8.335253 7.928817 9.715405 9.007726 10.607879 10.288421 6.650055 5.985436 5.237430 3.896800 5.246115 2.156268 4.622758 1.092505 10.174760 8.947912 8.235404 6.156167 11.659213 11.136492 4.396682 4.794981 6.218438 3.077830 2.509345 3.675287 5.413420 4.697392 0.000000 6.946966 8.076916 7.141984 3.344241 5.135678 4.807958 8.080921 7.277582 7.166941 5.562524 8.910860 8.590874 10.285594 9.723195 11.243122 10.988511 7.230706 6.883522 6.317592 4.477302 6.786644 2.132144 6.273620 1.092981 10.682537 9.701745 8.525928 6.620446 12.285974 11.866366 5.515075 6.281069 7.804615 2.508879 2.505950 5.270483 7.014723 6.443605 1.772671 0.000000 7.543238 7.116987 6.954406 2.654217 5.263158 4.603776 8.152792 6.740030 7.139213 4.720347 8.725133 8.136080 10.124466 9.095212 10.904655 10.438763 7.417402 6.111693 6.295348 3.928327 6.538169 2.158405 5.665265 1.092571 10.685522 8.889358 8.746268 6.263032 11.979928 11.213046 4.470430 6.284266 7.531134 2.513733 3.078007 4.632414 6.218800 5.796633 1.779311 1.772570 0.000000 C14H17N4O4S2(1-) 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 0 352.30419999999975 AuxInfo=1/0/N:24,23,22,21,16,15,14,13,12,11,18,17,20,19,8,7,10,9,6,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,19.1,20.1,23.1,24.1/rA:41nS1S1OOO1O1NNN2NC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s7;s8s11;s11;s12;s13;s14s15;s1s7s9;s2s8s10;s3s5s9;s4s6s10;s3;s4;s21;s22;s13;s14;s7;s8;s15;s16;s10;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:.0103,3.5908,.3124;.6737,-2.9889,.3866;-.7735,-.0207,2.7346;-3.0388,-.6134,-1.4542;-1.8951,1.0171,1.0614;-1.1453,.4734,-2.0593;1.9006,1.8808,-.3631;1.0761,-.7531,-1.0998;.438,1.0034,1.1722;-1.0922,-1.5484,-.9384;2.8069,.7887,-.3725;2.4237,-.5172,-.7333;4.157,1.0502,-.111;3.3871,-1.5246,-.8162;5.1101,.0409,-.1878;4.7224,-1.2527,-.5377;.7583,2.035,.3998;.2515,-1.6868,-.5945;-.814,.7412,1.5868;-1.7178,-.4663,-1.5279;-2.0349,-.519,3.2511;-3.8501,.4847,-1.985;-2.5539,-1.7116,2.4662;-5.2951,.1275,-1.7325;4.4457,2.0598,.1591;3.0839,-2.5151,-1.1236;2.2799,2.7504,-.7134;.6039,.029,-1.5562;6.1491,.2644,.0242;5.4574,-2.0455,-.6117;-1.7052,-2.2234,-.4978;-2.7628,.2944,3.2727;-1.8002,-.8026,4.2776;-3.6286,.5866,-3.0485;-3.5555,1.3984,-1.4671;-2.8514,-1.4248,1.4567;-1.7911,-2.4907,2.3991;-3.4284,-2.1247,2.978;-5.4871,.0129,-.6632;-5.9311,.9307,-2.1133;-5.5659,-.7989,-2.2445; 0.2781712 0.1619586 0.1459177 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= 646 RedAO= T EigKep= 3.23D-06 NBF= 646 NBsUse= 644 1.00D-06 EigRej= 8.52D-07 NBFU= 644 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= 663 662 662 663 663 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1860.65107050794 -1860.65107051 1 1.855193592335e+03 -9.464518058453e+03 3.219812012396e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414667168 LenY= 1414217598 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 3.5312 351.12 0.0017 0.000 97 98 0.52570 97 99 0.44950 97 101 0.10471 -1860.52130303 2 Singlet-A 3.6001 344.39 0.0010 0.000 95 98 0.31913 96 98 -0.14020 97 98 -0.38183 97 99 0.45109 97 101 0.10655 3 Singlet-A 3.6175 342.73 0.0111 0.000 94 98 0.11901 95 98 0.51602 96 98 -0.26053 97 98 0.27662 97 99 -0.23043 4 Singlet-A 3.6873 336.25 0.0239 0.000 95 98 0.28540 96 98 0.63857 5 Singlet-A 4.0617 305.25 0.2456 0.000 96 99 0.69137 6 Singlet-A 4.2893 289.05 0.0679 0.000 93 98 0.24378 94 98 0.61642 95 98 -0.10029 95 99 0.17385 7 Singlet-A 4.4535 278.40 0.0442 0.000 93 98 0.59821 94 98 -0.21741 94 99 -0.18242 95 98 0.15130 8 Singlet-A 4.5282 273.80 0.0109 0.000 93 98 -0.16293 94 98 -0.11803 94 99 -0.14823 95 99 0.59484 96 100 -0.18754 97 100 0.15612 9 Singlet-A 4.5454 272.77 0.0015 0.000 95 99 -0.13928 97 99 0.14966 97 100 0.63515 97 101 -0.20621 10 Singlet-A 4.6625 265.92 0.0600 0.000 94 99 0.18899 95 99 0.27529 96 100 0.58662 PT33618.700S Wed Nov 6 03:22:47 2024 -88.80238 -88.77762 -19.18130 -19.14940 -19.12953 -19.09279 -14.37474 -14.36323 -14.34336 -14.28393 -10.35165 -10.30843 -10.30792 -10.27348 -10.22828 -10.22813 -10.22595 -10.21446 -10.18037 -10.17937 -10.17805 -10.17658 -10.15998 -10.15129 -7.89034 -7.86489 -5.85461 -5.84877 -5.84532 -5.82923 -5.82292 -5.82048 -1.13566 -1.08999 -1.04630 -1.00725 -1.00075 -0.97219 -0.93858 -0.89149 -0.85298 -0.79165 -0.76851 -0.76118 -0.75226 -0.74201 -0.69973 -0.66806 -0.65826 -0.64677 -0.62110 -0.60930 -0.60333 -0.58540 -0.57112 -0.55478 -0.54093 -0.53363 -0.51386 -0.51323 -0.50418 -0.48233 -0.47877 -0.46676 -0.46158 -0.45840 -0.45302 -0.43979 -0.43511 -0.42658 -0.41977 -0.40777 -0.39674 -0.39302 -0.39123 -0.38823 -0.37813 -0.37544 -0.36931 -0.36653 -0.36409 -0.36177 -0.35865 -0.33611 -0.32450 -0.31806 -0.30848 -0.30539 -0.29652 -0.27623 -0.25932 -0.25412 -0.23981 -0.23359 -0.22478 -0.20787 -0.20277 -0.05111 -0.03509 -0.01356 -0.00115 0.00309 0.01318 0.01466 0.02156 0.02572 0.02875 0.03098 0.03420 0.03937 0.04089 0.04446 0.04833 0.05068 0.05503 0.05657 0.06138 0.06409 0.06833 0.07107 0.07258 0.07435 0.08246 0.08513 0.08773 0.08977 0.09252 0.09401 0.09646 0.09862 0.10293 0.11228 0.11385 0.11891 0.12018 0.12286 0.12619 0.12943 0.13266 0.13536 0.13759 0.13878 0.14010 0.14250 0.14695 0.14920 0.15213 0.15452 0.15815 0.16201 0.16548 0.17130 0.17440 0.17581 0.18039 0.18123 0.18340 0.18697 0.19034 0.19103 0.19471 0.19689 0.20394 0.20725 0.20828 0.20999 0.21482 0.21577 0.21930 0.21950 0.22150 0.22389 0.22865 0.23083 0.23209 0.23581 0.23887 0.24135 0.24410 0.24830 0.24914 0.25318 0.25510 0.25983 0.26261 0.26403 0.26642 0.27225 0.27461 0.27963 0.28048 0.28536 0.28589 0.28904 0.29174 0.29513 0.29874 0.30141 0.30379 0.30806 0.31418 0.31551 0.31858 0.32476 0.32757 0.33153 0.33392 0.34113 0.34255 0.34628 0.35070 0.35438 0.35828 0.35951 0.36170 0.36511 0.37208 0.37378 0.37630 0.38111 0.38393 0.38658 0.38985 0.39231 0.39950 0.40648 0.40747 0.41573 0.41865 0.42225 0.42439 0.42917 0.43412 0.44054 0.44481 0.45417 0.46025 0.46399 0.47128 0.47687 0.48110 0.49308 0.49890 0.50407 0.51910 0.52420 0.53272 0.54289 0.54695 0.54887 0.55903 0.56270 0.56740 0.56980 0.57166 0.57397 0.58712 0.59526 0.60420 0.61342 0.61960 0.62413 0.62991 0.63641 0.64612 0.64744 0.65093 0.65738 0.66375 0.67415 0.67981 0.68196 0.68789 0.69261 0.69777 0.70225 0.70652 0.71060 0.71419 0.71919 0.72399 0.72630 0.73425 0.73518 0.74280 0.74566 0.74936 0.75444 0.75715 0.76319 0.77074 0.77438 0.78000 0.79364 0.80044 0.80862 0.81653 0.82101 0.82630 0.82840 0.83221 0.85065 0.85655 0.86362 0.86928 0.87368 0.87901 0.88508 0.88678 0.89415 0.90966 0.91530 0.92110 0.92548 0.93032 0.94348 0.94887 0.95526 0.95833 0.96713 0.97513 0.98246 0.99631 1.00322 1.00403 1.01831 1.01948 1.02401 1.03237 1.04257 1.04960 1.05732 1.06274 1.06614 1.06987 1.07190 1.08591 1.09090 1.09859 1.10740 1.11849 1.12654 1.13235 1.13975 1.14218 1.15888 1.16944 1.18277 1.20624 1.21591 1.21975 1.23259 1.23982 1.24874 1.25810 1.26206 1.26784 1.27787 1.28393 1.29215 1.30486 1.31572 1.31903 1.33595 1.34812 1.36207 1.36564 1.37361 1.38098 1.39009 1.39973 1.41237 1.43793 1.45335 1.46556 1.47650 1.48445 1.49761 1.50125 1.50406 1.52170 1.52492 1.53630 1.54132 1.54487 1.55796 1.56904 1.56967 1.57716 1.58421 1.58625 1.59120 1.60115 1.61098 1.61314 1.62102 1.62218 1.63490 1.64630 1.65481 1.66227 1.66772 1.66901 1.67856 1.68396 1.69502 1.70164 1.71808 1.72442 1.73167 1.74036 1.74791 1.75285 1.75513 1.76791 1.78748 1.79135 1.79744 1.79848 1.80249 1.81177 1.82177 1.82580 1.83528 1.83726 1.84824 1.85319 1.85646 1.87892 1.88533 1.89645 1.90127 1.90768 1.91608 1.92138 1.92934 1.93988 1.95180 1.96138 1.97544 1.98666 1.99309 2.00015 2.01383 2.01855 2.02937 2.03010 2.04196 2.05961 2.07425 2.08117 2.09325 2.09805 2.11347 2.12509 2.13196 2.13786 2.14413 2.17278 2.18748 2.19958 2.22211 2.22672 2.26900 2.27209 2.28027 2.30106 2.32222 2.33055 2.35061 2.35520 2.37098 2.38071 2.39524 2.40449 2.42574 2.45057 2.46154 2.46527 2.47572 2.49136 2.50512 2.51273 2.51805 2.52421 2.53545 2.55143 2.56772 2.57790 2.59905 2.60934 2.61003 2.63131 2.64566 2.65598 2.65659 2.66376 2.67180 2.67698 2.68981 2.69578 2.70787 2.71036 2.71983 2.72535 2.74070 2.74716 2.75333 2.75869 2.76850 2.77126 2.79062 2.79720 2.80381 2.81005 2.83331 2.83666 2.84353 2.85382 2.86818 2.87521 2.88426 2.88706 2.90592 2.90851 2.92019 2.93294 2.94778 2.96103 2.97008 2.98413 2.99478 3.01121 3.02973 3.04760 3.05247 3.06570 3.07216 3.08904 3.10885 3.11992 3.12863 3.15169 3.20611 3.21567 3.22021 3.23182 3.23433 3.26570 3.28363 3.31942 3.35304 3.35498 3.35612 3.36822 3.38266 3.38984 3.40513 3.43362 3.45773 3.47816 3.52095 3.53615 3.58989 3.61729 3.64930 3.67241 3.70193 3.81303 3.81387 3.81956 3.83054 3.84294 3.86190 3.87133 3.90323 3.91335 3.94732 3.97935 4.01476 4.02890 4.04881 4.05276 4.06641 4.11690 4.11911 4.12855 4.17274 4.19136 4.26087 4.26400 4.40845 4.64534 4.78092 4.79791 4.85245 4.86190 4.96281 5.06448 5.09906 5.12023 5.12437 5.19794 5.21460 5.27802 5.29627 5.42009 5.45049 5.68108 5.72740 5.90561 5.91963 8.01977 8.05852 17.39718 17.40734 17.45023 17.45896 17.57739 17.59421 23.61174 23.74658 23.80057 23.83673 23.86093 23.86989 23.90309 23.94748 23.95775 23.98224 24.00135 24.04629 24.09396 24.19097 35.57596 35.62336 35.64510 35.69400 49.91939 49.94557 50.02106 50.03776 189.19711 189.24605 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 S S O O O O 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 -0.698319 -0.495579 -0.102515 -0.062375 -0.370448 -0.293565 -0.113044 0.145168 -0.229468 -0.039460 0.266548 0.215126 -0.327046 -0.089558 -0.284763 -0.391372 -0.146148 -0.202472 -0.129950 0.010972 -0.011705 -0.095581 -0.494869 -0.477851 0.170548 0.175785 0.362975 0.315237 0.167898 0.167105 0.340760 0.171996 0.174136 0.194588 0.204192 0.155856 0.166208 0.159542 0.158413 0.172393 0.160640 -1.00000 -0.4438 -7.6444 -5.5414 9.4520 -130.9361 -205.1200 -164.9214 13.4357 -0.1640 -3.7164 36.0564 -38.1275 2.0711 13.4357 -0.1640 -3.7164 -18.4530 -100.3878 2.3623 2.9391 7.0095 -34.7654 -63.6911 -21.0025 -26.9665 16.3070 -5716.8276 -3791.0121 -2028.0422 -7.4807 189.2471 61.9812 -48.4538 -8.3671 -40.1372 -1516.8253 -1381.9336 -895.3292 -33.6848 -13.9574 20.8059 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON24 APULGAR 2024-11-06T00:00:00.000 0 Electronic spectrum thiophanate CONF89 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1860.6510705 RMSD=1.549e-09 PG=C01 [X(C14H17N4O4S2)] 0 0.2195853529 3.6147439176 -0.361115533 0 -0.8365372914 -2.9107261846 -0.5636671341 0 1.0079279916 -0.0285524604 -2.7337032843 0 2.8220453314 -0.7778109113 1.6454032285 0 2.0261407398 0.9307408176 -0.9511174885 0 0.9496447837 0.4220036439 2.0785562452 0 -1.8280336973 2.0226274161 0.1145053517 0 -1.2409796277 -0.6603281716 0.8999260899 0 -0.2820888664 1.0624359467 -1.2834598526 0 0.8798373264 -1.588048778 0.9375174384 0 -2.7964413053 0.9888703042 0.0267536227 0 -2.5303638441 -0.3396959832 0.4093794489 0 -4.0967748675 1.3347214294 -0.3592970985 0 -3.5573649161 -1.2856923325 0.3902022387 0 -5.1130213555 0.3862387848 -0.3835773121 0 -4.8407211991 -0.9303269399 -0.011228247 0 -0.6107929831 2.1087016513 -0.5347264611 0 -0.4308269748 -1.6413655809 0.4661187207 0 0.9852697846 0.7246311286 -1.5797622512 0 1.5115382833 -0.5492427058 1.5946541054 0 2.2798717537 -0.6020974853 -3.132830444 0 3.6447832542 0.2656342972 2.261843546 0 2.6473227663 -1.8277964638 -2.3140349023 0 5.0825806161 -0.179485843 2.1443957921 0 -4.2957987613 2.3614162499 -0.6455285816 0 -3.3463049484 -2.2943725204 0.7151472 0 -2.1849332989 2.9126580253 0.4357556853 0 -0.7674617655 0.0890855875 1.406968613 0 -6.1113588792 0.6746908901 -0.6911495639 0 -5.6266862774 -1.6762551889 -0.0154278939 0 1.4895636066 -2.2979725449 0.5505210394 0 3.0550275262 0.1646407756 -3.0769892821 0 2.1273811354 -0.8664501881 -4.1797950154 0 3.3294205279 0.3767985574 3.3005021299 0 3.457727008 1.1980439048 1.7273925476 0 2.8640868253 -1.5641668751 -1.2780946294 0 1.8352145426 -2.5582960268 -2.3275408849 0 3.5396282325 -2.2923503379 -2.7444544901 0 5.3684836439 -0.3014480434 1.0970410648 0 5.72747099 0.5810740109 2.5919138832 0 5.2458371175 -1.1229940996 2.6705623134 Gaussian 16 6-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C14H17N4O4S2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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 0 352.30419999999975 AuxInfo=1/0/N:24,23,22,21,16,15,14,13,12,11,18,17,20,19,8,7,10,9,6,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,19.1,20.1,23.1,24.1/rA:41nS1S1OOO1O1NNN2NC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s7;s8s11;s11;s12;s13;s14s15;s1s7s9;s2s8s10;s3s5s9;s4s6s10;s3;s4;s21;s22;s13;s14;s7;s8;s15;s16;s10;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:.2196,3.6147,-.3611;-.8365,-2.9107,-.5637;1.0079,-.0286,-2.7337;2.822,-.7778,1.6454;2.0261,.9307,-.9511;.9496,.422,2.0786;-1.828,2.0226,.1145;-1.241,-.6603,.8999;-.2821,1.0624,-1.2835;.8798,-1.588,.9375;-2.7964,.9889,.0268;-2.5304,-.3397,.4094;-4.0968,1.3347,-.3593;-3.5574,-1.2857,.3902;-5.113,.3862,-.3836;-4.8407,-.9303,-.0112;-.6108,2.1087,-.5347;-.4308,-1.6414,.4661;.9853,.7246,-1.5798;1.5115,-.5492,1.5947;2.2799,-.6021,-3.1328;3.6448,.2656,2.2618;2.6473,-1.8278,-2.314;5.0826,-.1795,2.1444;-4.2958,2.3614,-.6455;-3.3463,-2.2944,.7151;-2.1849,2.9127,.4358;-.7675,.0891,1.407;-6.1114,.6747,-.6912;-5.6267,-1.6763,-.0154;1.4896,-2.298,.5505;3.055,.1646,-3.077;2.1274,-.8665,-4.1798;3.3294,.3768,3.3005;3.4577,1.198,1.7274;2.8641,-1.5642,-1.2781;1.8352,-2.5583,-2.3275;3.5396,-2.2923,-2.7445;5.3685,-.3014,1.097;5.7275,.5811,2.5919;5.2458,-1.123,2.6706; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point thiophanate CONF89 water 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 32 32 16 16 16 16 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 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 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 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 1249 A 1105 A 1105 1607 1249 97 97 2528.9043454390 41 41 41 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 -0.0529956563 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.613485 0.000000 4.418627 4.051917 0.000000 5.485750 4.776457 4.798852 0.000000 3.288711 4.806445 2.265968 3.208509 0.000000 4.083941 4.612904 4.833657 2.265626 3.255239 0.000000 2.637005 5.077496 4.512462 5.639977 4.145169 3.759653 0.000000 4.690386 2.714769 4.319721 4.132519 4.078227 2.712830 2.856531 0.000000 2.759832 4.075725 2.226568 4.647623 2.335748 3.637372 2.294825 2.941864 0.000000 5.402910 2.636090 3.990777 2.220306 3.350411 2.312391 4.587690 2.315155 3.647997 0.000000 4.017720 4.404165 4.809210 6.108075 4.921068 4.308642 1.419214 2.429351 2.836202 4.580942 0.000000 4.877856 3.228942 4.742920 5.510715 4.922062 3.934056 2.482094 1.416317 3.144268 3.669712 1.407938 0.000000 4.881544 5.356747 5.792608 7.506776 6.164702 5.678251 2.417621 3.704245 3.934469 5.915318 1.399827 2.418301 0.000000 6.232504 3.309608 5.672838 6.521530 6.155262 5.106848 3.743204 2.452864 4.363747 4.481042 2.425847 1.396427 2.778359 0.000000 6.233815 5.402844 6.569716 8.272669 7.182355 6.543646 3.703647 4.211341 4.960337 6.446507 2.428596 2.797478 1.390311 2.411256 0.000000 6.810785 4.501184 6.513967 7.841281 7.176403 6.302724 4.220431 3.723069 5.135251 5.835881 2.804254 2.421468 2.409368 1.390839 1.395040 0.000000 1.728535 5.024585 3.467508 4.986913 2.917943 3.479822 1.382239 3.181649 1.327901 4.249170 2.519194 3.251267 3.575177 4.589084 4.822840 5.234696 0.000000 5.360414 1.684143 3.861352 3.566177 3.828966 2.960262 3.937088 1.344236 3.223925 1.393880 3.564732 2.470955 4.793493 3.147619 5.172631 4.492283 3.885497 0.000000 3.228641 4.191331 1.378180 4.004094 1.233324 3.670987 3.531291 3.608761 1.344658 3.419986 4.117287 4.177219 5.262027 5.343940 6.223707 6.256305 2.356940 3.433497 0.000000 4.778385 3.968427 4.388555 1.331258 2.989334 1.221968 4.467449 2.841011 3.754750 1.382025 4.835576 4.217317 6.230604 5.261829 6.976626 6.563176 4.012882 2.497821 3.460727 0.000000 5.450590 4.652136 1.451240 4.812104 2.678403 5.475111 5.857411 5.353775 3.571342 4.415872 6.187334 5.979504 7.218405 6.852182 7.949218 7.781708 4.738620 4.623895 2.418310 4.789806 0.000000 5.461541 6.176974 5.656416 1.464812 3.658618 2.705886 6.135944 5.155861 5.350177 3.582584 6.856243 6.475376 8.242879 7.601355 9.149423 8.865718 5.415499 4.844778 4.694851 2.379055 5.631913 0.000000 6.271288 4.046456 2.470023 4.100018 3.138939 5.219058 6.383760 5.177975 4.242285 3.708649 6.561057 6.036544 7.700998 6.790061 8.297684 7.885377 5.410848 4.151989 3.133124 4.266445 1.519139 5.129917 0.000000 6.657514 7.058983 6.357785 2.391026 4.489614 4.176994 7.531690 6.462765 6.486312 4.593872 8.241872 7.809793 9.634411 8.885356 10.519553 10.182455 6.695372 5.945702 5.610235 3.631980 5.990233 1.509698 5.340881 0.000000 4.694722 6.306241 6.180772 8.109674 6.489001 6.220662 2.604284 4.566321 4.266635 6.700113 2.141009 3.394937 1.084270 3.862567 2.153555 3.396300 3.695323 5.674154 5.607276 6.871355 7.629451 8.711943 8.278910 10.109098 0.000000 6.985096 2.883434 5.998988 6.419804 6.483901 5.262392 4.615453 2.671449 4.965079 4.290527 3.399400 2.140097 3.858492 1.080542 3.393252 2.149772 5.332192 2.998074 5.757042 5.236187 7.023147 7.604026 6.731806 8.806907 4.942605 0.000000 2.628619 6.060431 5.374993 6.336611 4.856393 4.327555 1.011303 3.724612 3.162252 5.468176 2.059656 3.270753 2.603292 4.417215 3.953201 4.692711 2.016457 4.880260 4.347409 5.195354 6.709903 6.657847 7.306432 8.080691 2.434912 5.342285 0.000000 4.065790 3.589853 4.506774 3.700395 3.751422 1.873585 2.556141 1.021241 2.901965 2.397240 2.613688 2.070474 3.969336 3.272215 4.709378 4.431921 2.805989 1.998245 3.520873 2.374138 5.511239 4.497765 5.401949 5.902451 4.671766 3.579095 3.305305 0.000000 6.988111 6.379280 7.439813 9.347457 8.145676 7.588998 4.562114 5.294751 5.872101 7.526578 3.406284 3.881194 2.145767 3.396367 1.083736 2.157057 5.686570 6.242742 7.152221 8.051799 8.832030 10.201461 9.252605 11.579042 2.478585 4.294011 4.657814 5.770812 0.000000 7.892595 4.976948 7.356769 8.657172 8.138655 7.213570 5.303619 4.593953 6.137838 6.576529 3.887796 3.399127 3.394828 2.144567 2.157143 1.083590 6.305137 5.218243 7.206203 7.403835 8.566544 9.742538 8.588701 11.026947 4.297799 2.473044 5.753899 5.362061 2.493683 0.000000 6.115893 2.650967 4.020991 2.298949 3.601031 3.166177 5.464810 3.203097 4.218363 1.012682 5.426556 4.473766 6.725430 5.149942 7.188300 6.500656 5.000804 2.031294 3.732098 2.036849 4.131302 3.761074 3.125244 4.465220 7.524019 4.838671 6.376972 3.394954 8.255453 7.165741 0.000000 5.226750 5.560481 2.084655 4.821150 2.482911 5.574811 6.122258 5.912031 3.893473 4.890771 6.674748 6.603463 7.739717 7.605828 8.603522 8.540532 4.866283 5.288332 2.615182 4.971543 1.091729 5.372257 2.172125 5.611796 8.048135 7.836077 6.881000 5.892623 9.485516 9.387982 4.655531 0.000000 6.188950 5.102966 2.011574 5.867142 3.696553 6.497241 6.514069 6.098517 4.232600 5.316386 6.736564 6.559922 7.627678 7.305955 8.270667 8.120066 5.443864 5.359985 3.255169 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6.156167 11.659213 11.136492 4.396682 4.794981 6.218438 3.077830 2.509345 3.675287 5.413420 4.697392 0.000000 6.946966 8.076916 7.141984 3.344241 5.135678 4.807958 8.080921 7.277582 7.166941 5.562524 8.910860 8.590874 10.285594 9.723195 11.243122 10.988511 7.230706 6.883522 6.317592 4.477302 6.786644 2.132144 6.273620 1.092981 10.682537 9.701745 8.525928 6.620446 12.285974 11.866366 5.515075 6.281069 7.804615 2.508879 2.505950 5.270483 7.014723 6.443605 1.772671 0.000000 7.543238 7.116987 6.954406 2.654217 5.263158 4.603776 8.152792 6.740030 7.139213 4.720347 8.725133 8.136080 10.124466 9.095212 10.904655 10.438763 7.417402 6.111693 6.295348 3.928327 6.538169 2.158405 5.665265 1.092571 10.685522 8.889358 8.746268 6.263032 11.979928 11.213046 4.470430 6.284266 7.531134 2.513733 3.078007 4.632414 6.218800 5.796633 1.779311 1.772570 0.000000 C14H17N4O4S2(1-) 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 0 352.30419999999975 AuxInfo=1/0/N:24,23,22,21,16,15,14,13,12,11,18,17,20,19,8,7,10,9,6,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,19.1,20.1,23.1,24.1/rA:41nS1S1OOO1O1NNN2NC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s7;s8s11;s11;s12;s13;s14s15;s1s7s9;s2s8s10;s3s5s9;s4s6s10;s3;s4;s21;s22;s13;s14;s7;s8;s15;s16;s10;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:.0103,3.5908,.3124;.6737,-2.9889,.3866;-.7735,-.0207,2.7346;-3.0388,-.6134,-1.4542;-1.8951,1.0171,1.0614;-1.1453,.4734,-2.0593;1.9006,1.8808,-.3631;1.0761,-.7531,-1.0998;.438,1.0034,1.1722;-1.0922,-1.5484,-.9384;2.8069,.7887,-.3725;2.4237,-.5172,-.7333;4.157,1.0502,-.111;3.3871,-1.5246,-.8162;5.1101,.0409,-.1878;4.7224,-1.2527,-.5377;.7583,2.035,.3998;.2515,-1.6868,-.5945;-.814,.7412,1.5868;-1.7178,-.4663,-1.5279;-2.0349,-.519,3.2511;-3.8501,.4847,-1.985;-2.5539,-1.7116,2.4662;-5.2951,.1275,-1.7325;4.4457,2.0598,.1591;3.0839,-2.5151,-1.1236;2.2799,2.7504,-.7134;.6039,.029,-1.5562;6.1491,.2644,.0242;5.4574,-2.0455,-.6117;-1.7052,-2.2234,-.4978;-2.7628,.2944,3.2727;-1.8002,-.8026,4.2776;-3.6286,.5866,-3.0485;-3.5555,1.3984,-1.4671;-2.8514,-1.4248,1.4567;-1.7911,-2.4907,2.3991;-3.4284,-2.1247,2.978;-5.4871,.0129,-.6632;-5.9311,.9307,-2.1133;-5.5659,-.7989,-2.2445; 0.2781712 0.1619586 0.1459177 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= 1105 RedAO= T EigKep= 2.19D-06 NBF= 1105 NBsUse= 1102 1.00D-06 EigRej= 7.90D-07 NBFU= 1102 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= 1221 1221 1221 1221 1221 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1860.65612668734 -1860.73294969629 -0.076823008948 -1860.73265933236 0.000290363922 -1860.73348404421 -0.000824711845 -1860.73351644997 -0.000032405765 -1860.73352194753 -0.000005497560 -1860.73352260805 -0.000000660516 -1860.73352264336 -0.000000035307 -1860.73352265098 -0.000000007620 -1860.73352265132 -0.000000000343 -1860.73352265147 -0.000000000154 -1860.73352265133 0.000000000143 -1860.73352265 12 1.854831479693e+03 -9.464652160911e+03 3.220225775353e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1412436312 LenY= 1410875062 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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3.48828 3.49703 3.50672 3.51993 3.53656 3.54172 3.55063 3.56682 3.57243 3.59395 3.60574 3.61434 3.62233 3.62504 3.63627 3.64962 3.66351 3.66714 3.67279 3.68026 3.69023 3.69429 3.70203 3.70349 3.71155 3.71854 3.72710 3.74423 3.75321 3.76330 3.77212 3.78514 3.78946 3.79671 3.80446 3.81272 3.82279 3.82910 3.84200 3.84498 3.86756 3.87201 3.88456 3.89195 3.91225 3.91901 3.92873 3.93607 3.94241 3.94638 3.96782 3.97522 3.99250 3.99408 4.01745 4.02735 4.06078 4.07658 4.08547 4.09495 4.09656 4.10411 4.12295 4.12862 4.13288 4.16116 4.16910 4.17643 4.19315 4.20333 4.21756 4.22310 4.23247 4.24348 4.25734 4.27183 4.27716 4.28230 4.28756 4.30519 4.30811 4.31358 4.32194 4.32555 4.33581 4.33592 4.34165 4.34748 4.35554 4.36313 4.36890 4.38671 4.38937 4.39686 4.40036 4.41934 4.42641 4.43221 4.44028 4.44790 4.45828 4.46650 4.47251 4.47425 4.49202 4.49715 4.50973 4.51601 4.52434 4.53747 4.54431 4.55330 4.56404 4.56936 4.58451 4.59660 4.60905 4.61589 4.62343 4.62718 4.63274 4.64808 4.65284 4.65847 4.67228 4.68131 4.68662 4.69756 4.70980 4.72382 4.72806 4.74486 4.75741 4.76147 4.77668 4.78057 4.79108 4.79664 4.81086 4.82156 4.83174 4.86691 4.89684 4.91032 4.91891 4.93509 4.94914 4.96354 4.97688 4.98850 5.01907 5.04428 5.07753 5.08678 5.10794 5.12380 5.13845 5.14620 5.15949 5.17598 5.19875 5.22554 5.22945 5.24208 5.24725 5.28629 5.30457 5.35017 5.35434 5.36829 5.39139 5.40415 5.42411 5.43208 5.44814 5.45739 5.47970 5.49983 5.51998 5.53610 5.56465 5.58770 5.59323 5.59719 5.61661 5.61874 5.63453 5.65207 5.65365 5.66785 5.68504 5.69424 5.73448 5.75164 5.75287 5.77093 5.78451 5.79726 5.81098 5.84205 5.86103 5.87708 5.89830 5.92631 5.95609 5.96981 5.97944 6.02942 6.06195 6.08296 6.09450 6.12804 6.15530 6.18835 6.26023 6.28488 6.33073 6.33767 6.36406 6.37906 6.40664 6.42916 6.48861 6.54210 6.63290 6.72925 6.75363 6.98399 7.07675 7.09602 7.13098 7.16978 7.18451 7.18685 7.19259 7.21058 7.23876 7.24747 7.26884 7.27882 7.28551 7.30572 7.31796 7.32658 7.33455 7.35857 7.37565 7.38786 7.39311 7.41736 7.42450 7.42889 7.43104 7.43769 7.44657 7.44914 7.45816 7.46684 7.49030 7.50574 7.53392 7.55390 7.58720 7.62400 7.63852 7.65858 7.66941 7.68456 7.73011 7.78073 7.83794 7.85938 7.87404 7.88639 7.91080 7.92866 7.93556 7.95413 7.96931 7.97324 7.98707 8.00135 8.02416 8.12576 8.15619 8.17969 8.20950 8.22718 8.24678 8.27376 8.27940 8.29082 8.31139 8.32388 8.33665 8.45527 8.46570 8.49079 8.50287 8.61522 8.70417 8.76191 9.38458 10.36338 10.39004 10.43817 10.49728 10.52519 10.59594 10.65588 10.71799 10.75126 10.77951 10.82821 10.85195 11.05431 11.06463 11.24655 11.28507 11.34149 11.39948 11.42693 11.51124 14.41046 14.41966 14.44719 14.45614 14.47108 14.48239 14.52849 14.54165 14.55858 14.58570 14.68294 14.73322 14.81001 14.81140 15.00014 15.01701 15.09386 15.11594 15.22013 15.23575 17.51313 17.53251 17.67609 17.72438 18.00932 18.02810 24.02624 24.25866 24.28136 24.50611 24.52369 24.77700 24.88133 24.96010 24.99676 25.18364 25.21220 25.36259 25.41658 25.79137 36.12167 36.13785 36.20004 36.39287 50.23639 50.24834 50.48536 50.49463 189.58203 189.68574 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 S S O O O O 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 -0.740355 -0.666895 -0.646692 -0.546747 -0.762377 -0.724801 -0.851437 -0.640000 -0.907268 -0.514147 0.284549 0.659207 -0.005464 -0.066873 -0.335145 -0.321296 0.703707 0.360413 1.165931 1.128252 0.093114 0.034300 -0.557955 -0.442226 0.157657 0.176986 0.265481 0.355821 0.158122 0.156711 0.263646 0.167443 0.154648 0.173496 0.202706 0.240032 0.184042 0.159893 0.163400 0.161579 0.158540 -1.00000 -0.4871 -7.6896 -5.4606 9.4439 -131.4543 -204.8160 -164.2445 13.3525 0.1575 -3.6305 35.3840 -37.9777 2.5937 13.3525 0.1575 -3.6305 -22.3932 -100.6368 2.4137 1.8214 6.5953 -35.0972 -61.8573 -21.1168 -26.6573 15.3368 -5737.9382 -3787.8324 -2022.6401 -3.1296 190.7975 59.3528 -47.2719 -6.1177 -38.1784 -1519.0015 -1382.6661 -893.0258 -31.8948 -12.8945 21.3612 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON24 APULGAR 2024-11-06T00:00:00.000 0 Single Point thiophanate CONF89 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1860.7335227 RMSD=2.664e-09 Dipole=-0.2006131,-3.0401012,2.1266108 Quadrupole=24.6137535,-26.8164784,2.2027248,-13.4161828,2.4056287,1.2942502 PG=C01 [X(C14H17N4O4S2)] 0 0.2195853529 3.6147439176 -0.361115533 0 -0.8365372914 -2.9107261846 -0.5636671341 0 1.0079279916 -0.0285524604 -2.7337032843 0 2.8220453314 -0.7778109113 1.6454032285 0 2.0261407398 0.9307408176 -0.9511174885 0 0.9496447837 0.4220036439 2.0785562452 0 -1.8280336973 2.0226274161 0.1145053517 0 -1.2409796277 -0.6603281716 0.8999260899 0 -0.2820888664 1.0624359467 -1.2834598526 0 0.8798373264 -1.588048778 0.9375174384 0 -2.7964413053 0.9888703042 0.0267536227 0 -2.5303638441 -0.3396959832 0.4093794489 0 -4.0967748675 1.3347214294 -0.3592970985 0 -3.5573649161 -1.2856923325 0.3902022387 0 -5.1130213555 0.3862387848 -0.3835773121 0 -4.8407211991 -0.9303269399 -0.011228247 0 -0.6107929831 2.1087016513 -0.5347264611 0 -0.4308269748 -1.6413655809 0.4661187207 0 0.9852697846 0.7246311286 -1.5797622512 0 1.5115382833 -0.5492427058 1.5946541054 0 2.2798717537 -0.6020974853 -3.132830444 0 3.6447832542 0.2656342972 2.261843546 0 2.6473227663 -1.8277964638 -2.3140349023 0 5.0825806161 -0.179485843 2.1443957921 0 -4.2957987613 2.3614162499 -0.6455285816 0 -3.3463049484 -2.2943725204 0.7151472 0 -2.1849332989 2.9126580253 0.4357556853 0 -0.7674617655 0.0890855875 1.406968613 0 -6.1113588792 0.6746908901 -0.6911495639 0 -5.6266862774 -1.6762551889 -0.0154278939 0 1.4895636066 -2.2979725449 0.5505210394 0 3.0550275262 0.1646407756 -3.0769892821 0 2.1273811354 -0.8664501881 -4.1797950154 0 3.3294205279 0.3767985574 3.3005021299 0 3.457727008 1.1980439048 1.7273925476 0 2.8640868253 -1.5641668751 -1.2780946294 0 1.8352145426 -2.5582960268 -2.3275408849 0 3.5396282325 -2.2923503379 -2.7444544901 0 5.3684836439 -0.3014480434 1.0970410648 0 5.72747099 0.5810740109 2.5919138832 0 5.2458371175 -1.1229940996 2.6705623134