Gaussian 09 GINC-KIMIK2069 CBGUSER 000258840 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 428.3570999999997 0 1 AuxInfo=1/0/N:25,24,30,22,23,28,29,19,20,26,27,13,17,21,12,14,16,18,15,10,11,8,9,4,5,6,7,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(26,27)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,24.1,25.1,26.1,27.1/rA:46SSOO1O1O1O1NNNN2C3CC3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;;;s1;s1;;s3;;;s8;s8;s10s11s12;s2s8s11;s4s9s12;s13;s5s9s10;s17;s17;s1;s19;s20;s22s23;s2;s21;s21;s26;s27;s28s29;s13;s13;s10;s19;s20;s22;s23;s24;s25;s25;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26854.inp" -scrdir="/scratch/" chk=000258840.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000258840 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 32 32 16 16 16 16 16 14 14 14 14 12 12 12 12 12 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 31.9720718 31.9720718 15.9949146 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 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 0 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 1 1 2 2 3 4 5 8 8 8 9 9 10 10 10 11 11 12 12 13 13 13 17 17 19 19 20 20 21 21 22 22 23 23 24 25 25 25 26 26 27 27 28 28 29 29 30 3 6 7 21 15 25 9 16 18 12 13 15 16 18 14 18 33 14 15 14 16 17 31 32 19 20 22 34 23 35 26 27 24 36 24 37 38 39 40 41 28 42 29 43 30 44 30 45 46 1.7777 1.4331 1.4345 1.7139 1.7379 1.7996 1.376 1.2054 1.2125 1.4111 1.4772 1.3838 1.461 1.4396 1.3948 1.424 1.0241 1.3857 1.3788 1.4235 1.4449 1.5103 1.1164 1.1243 1.4023 1.4016 1.3971 1.0953 1.3979 1.0888 1.4021 1.3995 1.3988 1.09 1.3987 1.0888 1.0888 1.1019 1.0984 1.098 1.3954 1.0968 1.3989 1.1009 1.4014 1.0891 1.3977 1.0897 1.0912 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 3 3 3 6 6 7 15 1 12 12 13 3 3 16 14 14 18 14 8 8 14 8 8 8 17 17 31 10 10 11 2 2 8 4 4 9 13 13 19 5 5 9 17 17 22 17 17 23 1 1 26 19 19 24 20 20 24 22 22 23 2 2 2 39 39 40 21 21 28 21 21 29 26 26 30 27 27 30 28 28 29 1 1 1 1 1 1 2 3 8 8 8 9 9 9 10 10 10 11 12 12 12 13 13 13 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 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 6 7 21 7 21 21 25 9 13 15 15 16 18 18 18 33 33 15 14 16 16 17 31 32 31 32 32 11 12 12 8 11 11 9 12 12 19 20 20 9 10 10 22 34 34 23 35 35 26 27 27 24 36 36 24 37 37 23 38 38 39 40 41 40 41 41 28 42 42 29 43 43 30 44 44 30 45 45 29 46 46 105.3882 106.835 96.7653 120.9329 110.7912 112.8569 103.0299 111.8605 124.5671 106.2551 129.0367 115.2644 112.497 127.8632 120.0874 120.602 119.2987 104.4499 105.7388 129.6651 124.586 111.1922 109.2562 108.1979 111.5011 110.1003 106.4272 127.9 121.2569 110.8273 123.057 124.2159 112.7154 121.1572 129.3599 109.4355 119.5435 120.3749 120.0798 123.804 120.5168 115.6312 119.8479 120.2144 119.9376 119.7845 120.5281 119.6872 119.5987 120.1803 120.2208 120.1377 119.7134 120.1487 120.1845 119.8243 119.991 119.9654 119.9994 120.0352 111.7638 112.0159 108.0496 107.2517 108.6478 109.0401 119.915 120.1051 119.9799 119.7915 120.4743 119.7314 119.8501 120.0674 120.0822 119.9547 119.7565 120.2881 120.2649 119.7854 119.9495 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 6 7 21 3 3 6 6 7 7 25 25 15 15 15 1 1 13 13 15 15 12 12 12 15 15 15 12 12 13 13 3 3 18 18 3 3 16 16 18 18 33 33 14 14 33 33 15 15 14 14 8 8 16 16 8 8 14 14 8 8 31 31 32 32 13 13 20 20 13 13 19 19 17 17 34 34 17 17 35 35 1 1 27 27 1 1 26 26 19 19 36 36 20 20 37 37 21 21 42 42 21 21 43 43 26 26 44 44 27 27 45 45 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 3 3 3 21 21 21 21 21 21 15 15 25 25 25 9 9 12 12 12 12 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 14 14 14 14 18 18 18 18 14 14 15 15 14 14 14 14 16 16 16 16 17 17 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 26 26 26 26 27 27 27 27 24 24 24 24 24 24 24 24 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30 30 9 9 9 26 27 26 27 26 27 8 11 39 40 41 16 18 14 16 14 16 17 31 32 17 31 32 2 11 2 11 4 12 4 12 5 10 5 10 11 12 11 12 5 9 5 9 10 12 2 8 10 11 10 11 4 9 4 9 19 20 19 20 19 20 22 34 22 34 23 35 23 35 24 36 24 36 24 37 24 37 28 42 28 42 29 43 29 43 23 38 23 38 22 38 22 38 30 44 30 44 30 45 30 45 29 46 29 46 28 46 28 46 -109.6846 20.1295 136.5249 109.2977 -70.5495 -0.0241 -179.8712 -139.2021 40.9508 166.2555 -12.4057 54.3095 -66.0804 173.7957 105.9621 -95.5947 176.8788 -4.2586 0.864 179.7266 -87.696 148.8103 33.332 87.3763 -36.1174 -151.5957 179.9588 -1.2414 4.1841 -177.0161 -15.1515 167.1292 -169.6851 12.5956 14.679 -167.8354 169.7887 -12.7257 179.4938 1.0797 -1.7698 179.8161 -177.6417 4.7835 3.6054 -173.9693 -179.0243 -0.4747 179.8525 1.069 178.4155 -0.2457 -0.521 -179.1822 -1.6551 175.8205 177.0151 -5.5093 87.8145 -92.6682 -149.9836 29.5337 -32.0905 147.4268 179.6275 -0.4444 0.1088 -179.9631 -179.5604 0.6152 -0.0457 -179.8701 -0.0806 179.7482 179.9911 -0.1801 -0.0457 -179.8841 179.7801 -0.0583 179.5267 -0.4771 -0.6262 179.37 -179.5416 1.0689 0.6122 -178.7773 -0.0105 179.9061 -179.8386 0.078 0.074 -179.8426 179.9121 -0.0045 0.2858 -179.887 -179.7104 0.1168 -0.2594 -179.9479 179.1347 -0.5538 0.0656 179.9219 -179.7617 0.0947 -0.0789 -179.935 179.6079 -0.2482 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 252 276 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 24310 NPrTT= 123932 LenC2= 18834 LenP2D= 55947. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 348 RedAO= T EigKep= 9.16D-04 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00326 0.00370 0.00460 0.00996 0.01057 0.01184 0.01209 0.01291 0.01427 0.01490 0.01540 0.01590 0.01732 0.01854 0.01869 0.02065 0.02073 0.02077 0.02091 0.02097 0.02099 0.02101 0.02106 0.02107 0.02108 0.02111 0.02112 0.02114 0.02116 0.02118 0.02123 0.02566 0.02765 0.03850 0.03932 0.04157 0.04548 0.05553 0.06388 0.06803 0.10028 0.10326 0.10480 0.11089 0.13316 0.14370 0.14739 0.15296 0.15897 0.15986 0.15999 0.15999 0.16000 0.16000 0.16000 0.16002 0.16009 0.16013 0.16027 0.16122 0.16313 0.16993 0.20347 0.21905 0.21995 0.22004 0.22022 0.22389 0.22831 0.23502 0.23554 0.23730 0.24777 0.24941 0.24975 0.24992 0.25000 0.25050 0.25080 0.25364 0.25580 0.25884 0.26639 0.30005 0.31065 0.31238 0.31784 0.31930 0.33106 0.33464 0.33532 0.33873 0.33921 0.34043 0.34115 0.34591 0.34698 0.34828 0.34854 0.34916 0.34951 0.34983 0.35039 0.35320 0.37756 0.37865 0.39151 0.40285 0.41297 0.41582 0.41701 0.41738 0.41919 0.42673 0.43754 0.45297 0.45403 0.45492 0.45553 0.45747 0.45808 0.45821 0.45928 0.46202 0.47289 0.48539 0.49387 0.59824 0.69442 0.96478 1.00560 1.03559 RFO step: Lambda=-1.51851617D-07. 1 2 0.00105067 0.00000055 0.00000037 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 4.12581 3.07557 3.09199 3.57416 3.39160 3.56347 2.55889 2.37685 2.37060 2.66803 2.81994 2.62009 2.81285 2.75365 2.61923 2.63836 1.93150 2.60485 2.58417 2.65606 2.70749 2.88406 2.08834 2.08292 2.68150 2.67773 2.66806 2.07102 2.67091 2.07308 2.65641 2.65222 2.67393 2.06999 2.67156 2.07055 2.07082 2.07451 2.07551 2.07952 2.67149 2.06802 2.67428 2.07226 2.67443 2.06898 2.67449 2.06875 2.07003 2.05298 1.68412 1.77350 2.08938 1.88075 1.95594 1.72146 1.84194 2.20333 1.85096 2.22745 2.02872 2.02963 2.22081 2.13792 2.10432 2.03965 1.81078 1.83330 2.28507 2.16477 1.97904 1.86463 1.85095 1.93694 1.92926 1.89897 2.20151 2.12266 1.95901 2.13889 2.17354 1.97069 2.10016 2.25954 1.92347 2.09607 2.10287 2.08422 2.14172 2.14807 1.99287 2.09639 2.08956 2.09715 2.10154 2.09096 2.09068 2.03339 2.07027 2.17952 2.09902 2.08754 2.09661 2.09398 2.09298 2.09622 2.09114 2.09598 2.09606 1.90399 1.91278 1.83375 1.92700 1.94220 1.94155 2.04332 2.10816 2.13169 2.03784 2.11818 2.12676 2.09755 2.08488 2.10075 2.10274 2.08025 2.10014 2.10516 2.08831 2.08968 -1.99568 0.24719 2.23980 2.23159 -0.90425 0.06287 -3.07297 -2.27138 0.87596 2.99295 -0.13633 1.02767 -1.08402 3.11157 1.53208 -1.52031 3.09128 -0.06098 0.00411 3.13504 -1.60309 2.54073 0.51715 1.47245 -0.66691 -2.69049 -3.13825 -0.00767 0.05877 -3.09384 0.02308 -3.12371 3.06418 -0.08262 -0.03015 -3.13794 -3.07120 0.10420 -3.12951 0.01107 -0.04443 3.09615 3.11326 -0.06227 0.02622 3.13387 3.13574 -0.00491 3.13808 0.00776 -3.14020 0.00051 0.01112 -3.13136 0.02780 -3.10797 -3.12622 0.02119 1.37477 -1.77346 -2.80962 0.32534 -0.70098 2.43398 -3.13506 0.02022 0.01309 -3.11481 3.13807 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0.00037 -0.00003 -0.00020 0.00082 0.00088 0.00078 0.00085 0.00075 0.00081 -0.00005 -0.00008 -0.00012 -0.00014 0.00001 0.00002 0.00008 0.00008 0.00007 0.00005 0.00010 0.00007 0.00001 -0.00002 0.00001 -0.00002 0.00007 -0.00006 0.00013 0.00000 -0.00002 -0.00020 -0.00008 -0.00026 0.00002 -0.00002 0.00004 0.00000 -0.00006 -0.00002 -0.00003 0.00001 -0.00011 0.00003 0.00002 0.00016 0.00000 -0.00002 0.00019 0.00017 0.00004 0.00007 -0.00010 -0.00007 0.00001 -0.00001 0.00003 0.00001 -0.00116 0.00007 -0.00007 0.00008 0.00000 -0.00034 0.00010 0.00010 0.00002 0.00003 0.00002 -0.00004 0.00009 0.00012 0.00002 -0.00001 0.00003 -0.00003 0.00006 0.00008 -0.00004 -0.00007 0.00002 0.00008 -0.00003 0.00000 -0.00001 0.00000 -0.00006 -0.00001 0.00003 -0.00001 -0.00006 -0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00007 0.00001 -0.00003 -0.00001 -0.00002 0.00000 -0.00005 -0.00001 -0.00001 0.00041 0.00027 -0.00044 -0.00023 -0.00023 0.00025 0.00004 0.00030 -0.00003 -0.00001 0.00005 -0.00004 0.00001 0.00001 -0.00002 -0.00002 0.00000 -0.00002 -0.00001 -0.00003 0.00003 -0.00004 0.00000 0.00009 0.00000 -0.00006 0.00002 -0.00002 0.00002 0.00000 0.00001 -0.00005 0.00004 -0.00010 0.00013 -0.00003 -0.00003 0.00004 0.00000 -0.00003 0.00003 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00003 0.00011 -0.00014 -0.00002 -0.00001 0.00003 0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00003 0.00019 0.00008 0.00007 -0.00010 -0.00010 -0.00011 0.00006 -0.00011 0.00005 0.00009 -0.00001 -0.00007 0.00003 -0.00001 -0.00002 0.00000 -0.00003 0.00003 -0.00004 0.00000 0.00004 0.00012 0.00026 0.00050 0.00089 0.00076 0.00076 0.00063 0.00107 0.00093 0.00032 0.00019 0.00113 0.00108 0.00113 -0.00023 0.00009 0.00045 -0.00030 0.00043 -0.00031 0.00002 0.00004 -0.00002 0.00004 0.00007 0.00000 -0.00021 -0.00010 -0.00023 -0.00011 0.00026 0.00052 -0.00010 0.00016 -0.00036 -0.00020 0.00000 0.00016 0.00039 0.00008 -0.00039 -0.00069 -0.00013 -0.00029 0.00062 0.00046 0.00029 0.00057 -0.00016 -0.00028 -0.00037 -0.00064 0.00031 0.00004 0.00077 0.00047 -0.00010 -0.00039 0.00073 0.00073 0.00070 0.00070 0.00068 0.00068 -0.00010 -0.00011 -0.00010 -0.00011 0.00008 0.00005 0.00008 0.00005 0.00006 0.00005 0.00007 0.00006 -0.00001 0.00000 0.00002 0.00003 0.00005 -0.00013 0.00020 0.00002 -0.00009 -0.00051 -0.00023 -0.00066 0.00001 -0.00004 0.00002 -0.00003 -0.00004 0.00001 -0.00004 0.00001 -0.00003 0.00006 0.00015 0.00024 0.00011 0.00006 0.00053 0.00048 -0.00008 -0.00004 -0.00017 -0.00013 0.00004 0.00000 0.00009 0.00005 4.12464 3.07564 3.09192 3.57423 3.39160 3.56313 2.55900 2.37695 2.37062 2.66805 2.81996 2.62005 2.81294 2.75376 2.61925 2.63835 1.93153 2.60482 2.58423 2.65614 2.70745 2.88399 2.08836 2.08300 2.68147 2.67773 2.66805 2.07102 2.67086 2.07307 2.65645 2.65221 2.67388 2.06997 2.67156 2.07053 2.07080 2.07453 2.07550 2.07953 2.67142 2.06802 2.67425 2.07226 2.67441 2.06897 2.67444 2.06874 2.07001 2.05340 1.68439 1.77307 2.08915 1.88051 1.95619 1.72150 1.84224 2.20329 1.85095 2.22749 2.02868 2.02963 2.22082 2.13790 2.10430 2.03965 1.81076 1.83329 2.28504 2.16480 1.97899 1.86463 1.85104 1.93694 1.92920 1.89899 2.20149 2.12267 1.95902 2.13890 2.17350 1.97073 2.10006 2.25967 1.92344 2.09603 2.10291 2.08422 2.14169 2.14810 1.99286 2.09641 2.08955 2.09715 2.10153 2.09096 2.09069 2.03342 2.07038 2.17938 2.09900 2.08753 2.09664 2.09400 2.09299 2.09620 2.09114 2.09600 2.09603 1.90417 1.91286 1.83382 1.92690 1.94210 1.94144 2.04339 2.10805 2.13174 2.03793 2.11817 2.12669 2.09758 2.08486 2.10074 2.10274 2.08022 2.10017 2.10512 2.08831 2.08972 -1.99556 0.24745 2.24030 2.23249 -0.90349 0.06363 -3.07234 -2.27031 0.87690 2.99327 -0.13613 1.02879 -1.08294 3.11270 1.53186 -1.52022 3.09172 -0.06128 0.00454 3.13472 -1.60307 2.54078 0.51712 1.47249 -0.66684 -2.69050 -3.13846 -0.00776 0.05854 -3.09395 0.02334 -3.12319 3.06408 -0.08245 -0.03051 -3.13814 -3.07120 0.10436 -3.12912 0.01115 -0.04481 3.09546 3.11314 -0.06256 0.02684 3.13433 3.13603 -0.00434 3.13792 0.00748 -3.14057 -0.00013 0.01143 -3.13132 0.02857 -3.10750 -3.12632 0.02079 1.37549 -1.77273 -2.80892 0.32604 -0.70030 2.43466 -3.13516 0.02011 0.01299 -3.11492 3.13815 -0.00432 -0.01003 3.13069 -0.00628 3.14031 3.12157 -0.01502 0.00031 3.13998 -3.14041 -0.00074 3.12377 -0.01421 -0.02383 3.12137 -3.12479 0.04666 0.02293 -3.08881 -0.00352 -3.13898 3.13305 -0.00241 0.00649 -3.14123 -3.13317 0.00229 0.00968 -3.13377 -3.13558 0.00416 -0.00799 -3.13828 3.10359 -0.02669 0.00357 3.13665 -3.13615 -0.00307 -0.00445 -3.13753 3.12571 -0.00737 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000129 0.000018 0.006579 0.001051 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.294313e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 1 1 2 2 3 4 5 8 8 8 9 9 10 10 10 11 11 12 12 13 13 13 17 17 19 19 20 20 21 21 22 22 23 23 24 25 25 25 26 26 27 27 28 28 29 29 30 3 6 7 21 15 25 9 16 18 12 13 15 16 18 14 18 33 14 15 14 16 17 31 32 19 20 22 34 23 35 26 27 24 36 24 37 38 39 40 41 28 42 29 43 30 44 30 45 46 2.1833 1.6275 1.6362 1.8914 1.7948 1.8857 1.3541 1.2578 1.2545 1.4119 1.4922 1.3865 1.4885 1.4572 1.386 1.3962 1.0221 1.3784 1.3675 1.4055 1.4327 1.5262 1.1051 1.1022 1.419 1.417 1.4119 1.0959 1.4134 1.097 1.4057 1.4035 1.415 1.0954 1.4137 1.0957 1.0958 1.0978 1.0983 1.1004 1.4137 1.0943 1.4152 1.0966 1.4152 1.0949 1.4153 1.0947 1.0954 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 3 3 3 6 6 7 15 1 12 12 13 3 3 16 14 14 18 14 8 8 14 8 8 8 17 17 31 10 10 11 2 2 8 4 4 9 13 13 19 5 5 9 17 17 22 17 17 23 1 1 26 19 19 24 20 20 24 22 22 23 2 2 2 39 39 40 21 21 28 21 21 29 26 26 30 27 27 30 28 28 29 1 1 1 1 1 1 2 3 8 8 8 9 9 9 10 10 10 11 12 12 12 13 13 13 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 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 6 7 21 7 21 21 25 9 13 15 15 16 18 18 18 33 33 15 14 16 16 17 31 32 31 32 32 11 12 12 8 11 11 9 12 12 19 20 20 9 10 10 22 34 34 23 35 35 26 27 27 24 36 36 24 37 37 23 38 38 39 40 41 40 41 41 28 42 42 29 43 43 30 44 44 30 45 45 29 46 46 117.6274 96.493 101.6143 119.7125 107.759 112.0669 98.6325 105.5352 126.2413 106.0524 127.6233 116.2373 116.2891 127.2431 122.4937 120.5685 116.8633 103.7501 105.0401 130.9246 124.0324 113.3904 106.8354 106.0517 110.9786 110.5386 108.8032 126.1374 121.6194 112.2432 122.5496 124.5349 112.9122 120.3302 129.4622 110.2068 120.0958 120.4858 119.4173 122.7115 123.0754 114.1832 120.1144 119.7229 120.1581 120.4095 119.8033 119.7871 116.5045 118.6175 124.8771 120.2651 119.6074 120.1269 119.9762 119.9192 120.1046 119.8133 120.0906 120.0952 109.0905 109.5944 105.0662 110.409 111.28 111.2427 117.0738 120.7889 122.1369 116.7594 121.3627 121.8543 120.181 119.4547 120.3642 120.4781 119.1898 120.3289 120.617 119.6511 119.7301 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 6 7 21 3 3 6 6 7 7 25 25 15 15 15 1 1 13 13 15 15 12 12 12 15 15 15 12 12 13 13 3 3 18 18 3 3 16 16 18 18 33 33 14 14 33 33 15 15 14 14 8 8 16 16 8 8 14 14 8 8 31 31 32 32 13 13 20 20 13 13 19 19 17 17 34 34 17 17 35 35 1 1 27 27 1 1 26 26 19 19 36 36 20 20 37 37 21 21 42 42 21 21 43 43 26 26 44 44 27 27 45 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 3 3 3 21 21 21 21 21 21 15 15 25 25 25 9 9 12 12 12 12 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 14 14 14 14 18 18 18 18 14 14 15 15 14 14 14 14 16 16 16 16 17 17 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 26 26 26 26 27 27 27 27 24 24 24 24 24 24 24 24 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30 9 9 9 26 27 26 27 26 27 8 11 39 40 41 16 18 14 16 14 16 17 31 32 17 31 32 2 11 2 11 4 12 4 12 5 10 5 10 11 12 11 12 5 9 5 9 10 12 2 8 10 11 10 11 4 9 4 9 19 20 19 20 19 20 22 34 22 34 23 35 23 35 24 36 24 36 24 37 24 37 28 42 28 42 29 43 29 43 23 38 23 38 22 38 22 38 30 44 30 44 30 45 30 45 29 46 29 46 28 46 28 -114.3441 14.1631 128.3309 127.8608 -51.8098 3.6024 -176.0682 -130.1404 50.189 171.4836 -7.8109 58.8809 -62.1097 178.2796 87.782 -87.1071 177.1172 -3.494 0.2355 179.6243 -91.8502 145.5734 29.6304 84.3654 -38.2111 -154.154 -179.8082 -0.4392 3.3672 -177.2638 1.3225 -178.9754 175.5643 -4.7336 -1.7274 -179.7906 -175.9666 5.9701 -179.3075 0.6342 -2.5455 177.3962 178.3769 -3.5678 1.502 179.5573 179.6648 -0.2816 179.7988 0.4445 -179.9202 0.029 0.6371 -179.4138 1.5931 -178.0738 -179.1192 1.2139 78.7682 -101.6117 -160.9796 18.6405 -40.1633 139.4568 -179.6256 1.1587 0.7503 -178.4655 179.7982 -0.2503 -0.5791 179.3724 -0.3633 179.9234 178.8491 -0.8643 0.0183 179.9074 -179.9332 -0.0441 178.9759 -0.807 -1.3766 178.8405 -179.0319 2.7025 1.3274 -176.9382 -0.202 -179.8478 179.5098 -0.136 0.3742 -179.98 -179.5147 0.1311 0.5561 -179.5553 -179.6641 0.2245 -0.4641 -179.8133 177.7923 -1.5569 0.209 179.7194 -179.6786 -0.1682 -0.2571 -179.7671 179.0847 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 428.3570999999997 AuxInfo=1/0/N:25,24,30,22,23,28,29,19,20,26,27,13,17,21,12,14,16,18,15,10,11,8,9,4,5,6,7,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(26,27)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,24.1,25.1,26.1,27.1/rA:46SSOO1O1O1O1NNNN2C3CC3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;;;s1;s1;;s3;;;s8;s8;s10s11s12;s2s8s11;s4s9s12;s13;s5s9s10;s17;s17;s1;s19;s20;s22s23;s2;s21;s21;s26;s27;s28s29;s13;s13;s10;s19;s20;s22;s23;s24;s25;s25;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.610261 0.000000 1.777738 7.532409 0.000000 3.671871 5.855899 2.696992 0.000000 3.449199 7.419593 2.669508 4.653502 0.000000 1.433119 9.000680 2.562477 3.552125 4.780714 0.000000 1.434466 8.202265 2.587500 4.122254 3.239905 2.494992 0.000000 6.032214 2.749300 4.933985 3.114009 5.433285 6.324098 5.848052 0.000000 2.622109 6.249580 1.376019 2.325902 2.341958 3.443813 2.746518 3.752609 0.000000 4.693216 5.192932 3.622555 4.168942 2.291657 5.744149 4.246831 3.592392 2.423581 0.000000 6.579362 2.759762 5.471014 4.709831 4.780796 7.309953 6.092075 2.299862 4.121710 2.498002 0.000000 4.776850 3.916454 3.620342 2.397853 4.059186 5.253195 4.618397 1.411142 2.372107 2.456096 2.312840 0.000000 6.524478 3.278056 5.540399 3.137247 6.574737 6.492434 6.497526 1.477152 4.579499 4.958961 3.735150 2.557076 0.000000 5.234500 3.875877 4.097759 3.678076 3.545256 6.018858 4.838409 2.259993 2.749487 1.394793 1.385670 1.423537 3.691946 0.000000 6.933311 1.737909 5.827360 4.397718 5.722362 7.413732 6.560504 1.383753 4.525985 3.552857 1.378802 2.235901 2.582918 2.185103 0.000000 3.570770 5.280605 2.396648 1.205410 3.701118 3.908365 3.734784 2.584917 1.460986 2.967447 3.696065 1.444859 3.174374 2.539516 3.655024 0.000000 6.635093 3.867643 6.031612 3.632578 7.149513 6.464434 6.436719 2.464950 5.105565 5.625186 4.468267 3.342952 1.510307 4.424762 3.373210 3.789797 0.000000 3.408921 6.303660 2.341289 3.670526 1.212528 4.552775 3.180347 4.225278 1.439555 1.424037 3.764191 2.847466 5.369041 2.442296 4.583168 2.605485 5.969965 0.000000 5.786497 5.137283 5.497332 3.205302 6.931796 5.429640 5.626398 3.277408 4.781928 5.795202 5.203582 3.644008 2.517170 4.825712 4.353944 3.598440 1.402314 5.837185 0.000000 7.867307 3.683954 7.334997 5.021749 8.219159 7.727000 7.516164 3.330675 6.325949 6.506540 4.955588 4.408200 2.527145 5.242222 3.778506 5.076726 1.401637 7.041746 2.429270 0.000000 1.713932 9.953069 2.610706 5.064005 3.636577 2.595219 2.627780 7.416834 3.727251 5.507240 7.707599 6.077762 8.007946 6.331296 8.231359 4.905888 8.262379 4.100306 7.468424 9.516281 0.000000 6.387615 6.030674 6.438815 4.399075 7.834356 5.923823 6.076743 4.514041 5.795179 6.794249 6.222195 4.857427 3.802414 5.902782 5.419716 4.786744 2.422528 6.812143 1.397126 2.800174 8.097501 0.000000 8.314947 4.857179 8.061041 5.852796 8.991204 8.076728 7.854987 4.553293 7.120015 7.409563 6.017904 5.453206 3.809071 6.247831 4.971397 5.975460 2.421794 7.866856 2.798855 1.397853 10.013098 2.422254 0.000000 7.656478 5.915137 7.670533 5.598669 8.819049 7.277249 7.207070 5.038220 6.892037 7.538490 6.580208 5.642026 4.307618 6.536606 5.680431 5.856276 2.797358 7.766393 2.422992 2.424134 9.370308 1.398766 1.398699 0.000000 9.514606 1.799619 8.377691 7.145475 7.703438 10.119175 9.003712 4.095167 7.050885 5.420971 2.998271 4.925240 4.943955 4.365338 2.769339 6.363651 5.589860 6.740207 6.779250 5.387787 10.694681 7.639757 6.441731 7.493895 0.000000 2.697681 11.073002 3.587243 5.791698 4.957887 2.917676 3.802211 8.445863 4.862853 6.811559 8.944002 7.162004 8.875154 7.560232 9.369358 5.872233 9.113950 5.393374 8.225200 10.410657 1.402131 8.806900 10.871099 10.139646 11.905512 0.000000 2.703292 10.109008 3.171490 5.826723 3.052535 3.881094 3.105469 7.758551 4.023455 5.234823 7.637512 6.358368 8.565230 6.302004 8.374046 5.403127 8.918183 3.889214 8.268459 10.120031 1.399481 8.947624 10.678217 10.143025 10.622601 2.428962 0.000000 3.994858 12.220362 4.709187 7.055722 5.659222 4.311976 4.969037 9.637519 5.975672 7.716775 9.976715 8.316734 10.133856 8.595349 10.498673 7.074647 10.447264 6.299484 9.597736 11.750200 2.421666 10.198523 12.240888 11.526370 12.946902 1.395363 2.802457 0.000000 4.000666 11.357480 4.402871 7.086884 4.097204 5.015807 4.461215 9.044299 5.317758 6.371374 8.827726 7.638612 9.866450 7.515698 9.624124 6.693088 10.279936 5.074534 9.637702 11.496667 2.420945 10.323183 12.073118 11.532411 11.781288 2.800302 1.398930 2.427256 0.000000 4.506040 12.348681 5.041464 7.622639 5.301194 5.186675 5.233554 9.903838 6.164486 7.524294 9.922968 8.524518 10.581045 8.573919 10.611656 7.428662 10.973816 6.163372 10.232682 12.244664 2.792138 10.885193 12.790488 12.162216 12.888279 2.420205 2.421368 1.401361 1.397663 0.000000 7.586618 2.925113 6.501956 4.113071 7.428925 7.551795 7.583785 2.125069 5.537538 5.678238 4.100054 3.399619 1.116360 4.346864 2.795895 4.149955 2.182482 6.225469 3.402738 2.695002 9.023810 4.566104 4.067664 4.831913 4.624974 9.875691 9.544082 11.106770 10.815852 11.535193 0.000000 6.074313 4.277851 5.023803 2.453505 6.438243 5.904739 6.287867 2.117374 4.288805 5.135486 4.376493 2.707081 1.124278 4.033675 3.406504 2.831416 2.170741 5.278275 2.668152 3.393674 7.496239 4.037165 4.547913 4.805221 5.861729 8.236540 8.158621 9.482559 9.417569 10.016120 1.794474 0.000000 5.420347 5.532714 4.451832 5.192999 2.546155 6.577235 4.855111 4.367664 3.358526 1.024134 2.775615 3.383964 5.797494 2.109187 4.046421 3.991507 6.449293 2.122289 6.686662 7.210960 6.057226 7.626880 8.090245 8.279455 5.432349 7.398426 5.567250 8.190972 6.587163 7.834768 6.435844 6.061735 0.000000 4.877870 5.636960 4.570479 2.271764 6.284496 4.443950 4.915401 3.333474 4.031239 5.433613 5.271367 3.334184 2.723148 4.626785 4.581296 2.884031 2.170755 5.240782 1.095330 3.423090 6.529371 2.163131 3.894184 3.415006 7.211037 7.220908 7.400532 8.590032 8.744236 9.269703 3.730451 2.467300 6.393703 0.000000 8.625322 2.993287 7.931993 5.639132 8.617454 8.577846 8.269128 3.429124 6.842422 6.718102 4.829149 4.700797 2.742822 5.375624 3.559884 5.583972 2.168026 7.424309 3.419149 1.088763 10.227195 3.888913 2.155670 3.408067 4.676650 11.166874 10.743717 12.476317 12.102270 12.903801 2.501452 3.734814 7.340341 4.327024 0.000000 6.065500 7.033065 6.391594 4.613718 7.947000 5.451511 5.788582 5.311170 5.939717 7.200200 6.959171 5.424496 4.672249 6.473766 6.282000 5.100023 3.409310 7.025510 2.156318 3.890167 7.747954 1.089997 3.411164 2.162439 8.602125 8.351946 8.691193 9.743455 10.038493 10.508066 5.511003 4.731797 8.047139 2.484031 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6.337551 4.323566 4.284375 3.270068 4.207346 5.348086 5.142057 3.307080 2.752555 4.527478 4.466438 2.988624 2.180980 5.273529 1.095935 3.441614 6.471939 2.179264 3.925251 3.444727 7.083690 7.187750 7.270819 8.588413 8.657270 9.235521 3.789872 2.576692 6.270047 0.000000 8.525443 3.127139 8.161879 5.804682 8.942614 8.599403 7.721644 3.615637 7.156974 6.974628 5.095818 4.930366 2.760525 5.627295 3.794661 5.798238 2.180958 7.712337 3.443603 1.097027 10.362326 3.920442 2.177537 3.440753 4.913023 11.290222 10.846619 12.645600 12.256780 13.082954 2.436047 3.681839 7.592428 4.348819 0.000000 5.756169 6.918018 6.628434 4.843767 8.112503 5.091816 5.319512 5.321559 6.294115 7.232867 6.902401 5.508784 4.723921 6.484566 6.222084 5.314291 3.442949 7.187063 2.172889 3.918797 7.506998 1.095390 3.441328 2.181276 8.442158 7.943674 8.479897 9.316987 9.772842 10.142378 5.577936 4.831487 8.023599 2.503690 5.015812 0.000000 9.217461 5.209883 9.419075 7.153977 10.288124 9.014405 8.351028 5.549020 8.559756 8.518720 6.881663 6.620787 4.732136 7.306976 5.770804 7.281484 3.447240 9.138794 3.925128 2.177851 11.046228 3.441654 1.095686 2.180150 6.740084 11.792331 11.700984 13.158230 13.078174 13.746559 4.764957 5.501459 9.108380 5.020882 2.504873 4.348909 0.000000 8.073681 6.798029 8.798872 6.791523 9.938375 7.566521 7.351796 6.201443 8.215893 8.626225 7.629499 6.847697 5.458995 7.655241 6.744513 7.097689 3.932823 8.922955 3.443743 3.441680 9.823071 2.181251 2.180169 1.095831 8.307099 10.337170 10.678139 11.685810 11.985342 12.441291 5.947189 5.936138 9.291076 4.349301 4.346227 2.514197 2.512794 0.000000 8.868080 2.472876 8.187471 7.270231 7.232372 9.824250 7.574285 4.310289 6.838369 4.963087 2.755157 4.905763 5.328290 4.107000 2.939891 6.321627 5.759701 6.324861 6.684836 5.697135 10.175051 7.429618 6.560412 7.375594 1.097784 11.471686 9.966789 12.521499 11.177743 12.385908 5.212875 6.254284 4.811011 7.057773 5.288718 8.266969 6.836368 8.179825 0.000000 9.276548 2.480180 8.186136 7.210599 7.348541 10.255588 8.204042 4.273515 6.848640 5.087151 2.906563 4.908255 5.246331 4.195947 2.978115 6.298644 6.091426 6.413712 7.172859 6.167942 10.571891 8.149508 7.285380 8.201627 1.098311 11.898120 10.315443 12.940646 11.521895 12.767845 4.900946 6.023597 5.005200 7.434345 5.600728 9.040012 7.617273 9.123044 1.803419 0.000000 10.271138 2.417773 9.440784 8.164306 8.742959 11.103608 9.081520 5.026455 8.097360 6.426841 4.043007 5.945052 5.690679 5.407693 3.742486 7.371746 6.180589 7.758104 7.352281 5.840737 11.686892 8.095562 6.757586 7.834384 1.100434 12.963623 11.543968 14.068285 12.789703 13.986351 5.221711 6.649182 6.373583 7.858516 5.122967 9.057934 6.836236 8.639840 1.814647 1.814677 0.000000 2.909002 11.259116 4.538521 6.107382 5.964254 2.506290 4.218943 8.668361 5.603574 7.437511 9.289241 7.524286 9.009860 8.004715 9.600917 6.322072 8.917086 6.214197 7.775996 10.155019 2.179108 8.065181 10.378710 9.415942 12.137549 1.094348 3.469606 2.200461 3.940666 3.457210 10.085148 8.499063 8.040769 6.822922 11.057227 7.384624 11.417371 9.822323 11.734898 12.183613 13.160475 0.000000 2.970279 9.241413 3.073329 5.584927 2.106905 4.495394 3.137834 7.036394 3.516745 4.252183 6.634811 5.649481 8.035371 5.388827 7.478792 4.927565 8.436564 3.043176 7.837135 9.660033 2.185026 8.579874 10.274020 9.781704 9.522722 3.475742 1.096595 3.949745 2.200737 3.461124 8.965774 7.777205 4.473611 6.986905 10.263649 8.381128 11.269500 10.461174 9.028609 9.331680 10.610095 4.360621 0.000000 4.987668 13.345452 6.286874 8.350058 7.052558 5.005890 6.109700 10.815330 7.400468 8.973581 11.109927 9.557775 11.319052 9.807642 11.625782 8.403657 11.323153 7.684473 10.233316 12.566055 3.402908 10.531130 12.810414 11.856490 14.013981 2.172425 3.948695 1.094855 3.451139 2.183609 12.377539 10.815715 9.382490 9.282192 13.436085 9.845091 13.837019 12.232348 13.535221 13.972999 15.069855 2.534344 5.044530 0.000000 5.014628 11.686908 5.324781 7.972347 4.309867 6.235257 5.407361 9.551702 5.974422 6.574254 9.002800 8.158972 10.554409 7.814499 9.939381 7.407612 10.940815 5.445148 10.270812 12.160657 3.397165 10.919331 12.715122 12.137369 11.815336 3.941428 2.170776 3.450743 1.094734 2.183161 11.479154 10.254210 6.581577 9.395260 12.782874 10.601291 13.704217 12.738290 11.262063 11.566199 12.895937 5.035303 2.528059 4.355802 0.000000 5.751581 13.513210 6.576924 9.089315 6.411510 6.419483 6.547899 11.166809 7.531862 8.617548 10.977576 9.800902 11.953277 9.717189 11.752730 8.822714 12.163057 7.375185 11.264861 13.411491 3.860556 11.732214 13.807680 13.019342 13.861264 3.441497 3.446027 2.176406 2.177288 1.095410 12.955859 11.537440 8.783688 10.330568 14.165343 11.203834 14.822847 13.494793 13.318594 13.694366 14.940492 4.363436 4.365541 2.510621 2.511328 0.000000 0.2540439 0.0753633 0.0624583 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 322 322 322 322 322 MxSgAt= 46 MxSgA2= 46. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 24310 NPrTT= 123932 LenC2= 18746 LenP2D= 55480. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 348 RedAO= T EigKep= 1.02D-03 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 319 319 319 319 319 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -2121.91804366772 -2121.28921459051 0.628829077206 -2122.41389929862 -1.124684708106 -2122.43166711744 -0.017767818827 -2122.74508320097 -0.313416083527 -2122.77175628164 -0.026673080669 -2122.78057688967 -0.008820608027 -2122.78176208405 -0.001185194387 -2122.78192354969 -0.000161465639 -2122.78193135316 -0.000007803468 -2122.78194602633 -0.000014673166 -2122.78195421027 -0.000008183945 -2122.78194690516 0.000007305116 -2122.78195653153 -0.000009626372 -2122.78195683895 -0.000000307416 -2122.78195685018 -0.000000011238 -2122.78195685092 -0.000000000733 -2122.78195685102 -0.000000000102 -2122.78195685101 0.000000000008 -2122.78195685 19 2.117082825536e+03 -1.150095368466e+04 4.005280164056e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 386130 IEndB= 386130 NGot= 402653184 MDV= 402405147 LenX= 402405147 LenY= 402283602 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. Integral accuracy reduced to 1.0D-05 until final iterations. 5.25419275e-01 -1.53661060e+00 1.11314761e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 16 8 8 8 8 8 7 7 7 7 6 6 6 6 6 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 -0.059376284 -0.074492232 0.064098020 0.027673199 0.027633499 0.008298818 0.008764363 -0.023193737 0.039716570 -0.002680440 0.068075681 0.041380927 -0.057318918 -0.022307381 -0.010258886 0.014563918 0.188455844 0.068505287 0.073434293 -0.050101618 -0.179730714 -0.007672997 -0.007281341 0.002176391 0.018724476 -0.027238582 0.001905661 0.008595411 0.016414437 0.007380934 -0.001380564 0.003361806 0.000698724 -0.005103107 -0.011246401 -0.006564665 0.000543783 0.005033309 0.018423777 0.006291194 0.012634501 0.008127615 -0.029731882 -0.009616108 -0.003646143 0.010367874 -0.060063848 -0.040216233 0.000494392 -0.003248357 0.008862500 0.058328008 0.005456979 -0.003033670 -0.011249516 0.001066283 0.003412083 0.005445336 -0.002655531 0.000436903 -0.061723326 -0.021960699 0.010406731 -0.007877798 0.006429398 -0.003263339 0.009503956 0.000326094 -0.005196587 0.001785294 0.007446992 -0.007457711 -0.003479955 -0.032108378 -0.010559580 0.007560363 0.017455644 0.005830024 0.012878627 -0.013052397 -0.012308738 -0.006412170 0.002152051 0.002561353 -0.000032035 -0.006095815 -0.002949183 -0.011469078 -0.002218989 0.002987508 -0.004797195 -0.002337752 -0.006241479 0.006037171 -0.007045164 -0.010318804 -0.003764231 0.002612408 0.001869084 0.001080254 0.000115543 0.001073171 0.003412529 -0.003208121 0.002226194 -0.002605127 0.002519514 -0.000869674 0.004369645 0.000587841 -0.002077857 0.001020087 0.003467152 -0.003211584 -0.000046405 0.002943646 0.000256815 -0.000654360 0.000469266 0.002731428 0.002427835 0.003452448 0.001023876 0.001089990 -0.000771214 -0.000601672 -0.002262485 0.003372352 0.003063842 -0.001898757 0.002615129 0.001595612 -0.000038375 -0.002887804 -0.001130930 -0.002816994 -0.000966348 0.000587598 0.188455844 0.030434021 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2122.88864033982 -2122.88865827258 -0.000017932757 -2122.88865631034 0.000001962244 -2122.88865829325 -0.000001982912 -2122.88865844215 -0.000000148898 -2122.88865846926 -0.000000027111 -2122.88865847401 -0.000000004750 -2122.88865847604 -0.000000002026 -2122.88865847600 0.000000000035 -2122.88865847606 -0.000000000058 -2122.88865848 10 2.114694191577e+03 -1.137483784883e+04 3.944299469446e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 386130 IEndB= 386130 NGot= 402653184 MDV= 402405147 LenX= 402405147 LenY= 402283602 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 /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 0.74112 1.22723 0.97921 1.00409 1.16245 0.60799 1.79650 1.79529 1.79798 0.20953 0.20894 0.20969 0.69061 0.68116 0.70274 0.46698 0.32136 0.47799 0.74106 1.22733 0.97807 1.00709 1.09161 0.82751 1.79133 1.79577 1.80805 0.21187 0.21083 0.20935 0.61076 0.67125 0.82288 0.39772 0.50122 0.83681 1.13289 0.85870 0.99660 0.96930 1.01755 1.17145 1.05364 0.26552 0.37819 0.38191 1.13254 0.85911 0.97634 0.87167 1.29831 1.03158 1.03878 0.43305 0.24383 0.33574 1.13250 0.85918 0.97245 0.85897 1.08075 1.18034 1.12426 0.24738 0.38860 0.39888 1.13289 0.85885 0.98687 1.01482 1.24921 0.82985 1.16658 0.49655 0.28950 0.47381 1.13289 0.85888 0.98289 1.01992 1.10932 1.16937 0.96613 0.43499 0.46677 0.37151 1.15922 0.83092 0.82906 0.72989 0.96622 1.01363 1.09334 0.04216 0.14052 0.31666 1.15945 0.83074 0.84885 0.73930 0.91206 0.98914 1.07932 0.08701 0.18126 0.31642 1.15907 0.83117 0.82605 0.71996 0.96770 1.05007 1.12926 0.02964 0.26284 0.37531 1.15975 0.83031 0.88077 0.77001 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N N N C C C C C 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 0.919151 0.259489 -0.225746 -0.220951 -0.243309 -0.498934 -0.512676 -0.121625 -0.143552 -0.351083 -0.038245 0.149560 -0.619523 0.055517 -0.178424 0.204536 0.501512 0.218309 -0.370305 -0.390307 -0.063336 -0.227383 -0.230302 -0.231796 -0.800066 -0.251866 -0.217146 -0.203836 -0.225441 -0.210533 0.243703 0.278554 0.358086 0.283935 0.229155 0.236469 0.226696 0.230749 0.295203 0.283142 0.245490 0.295075 0.336142 0.243615 0.244458 0.237840 0.00000 7.86495055e-01 -1.49860689e+00 -7.10189697e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9991 -3.8091 -1.8051 4.6652 -126.4096 -178.4736 -195.7519 -8.1346 1.4160 -3.5778 40.4688 -11.5952 -28.8735 -8.1346 1.4160 -3.5778 -241.8636 -114.2067 -74.3518 14.6482 -51.9689 -62.8065 15.6885 -28.4626 -73.6178 -10.5606 -13343.0468 -4359.0310 -1040.3504 -430.9048 164.5810 -149.6524 65.1271 281.9212 147.1224 -3177.0104 -3092.0538 -878.2585 83.8194 -37.0403 21.3131 0 -2122.8886585 7.593E-9 3.564E-5 30.0875257,-8.6207687,-21.4667571,-6.047854,1.0527499,-2.6600437 C01 [X(C19H16N4O5S2)] 0.7864951 -1.4986069 -0.7101897 @ 0.000063759 -0.000203016 0.000131776 0.000006182 -0.000065798 -0.000023211 -0.000024979 0.000047200 -0.000115365 -0.000031257 0.000034178 0.000009565 0.000014575 0.000011913 0.000019840 -0.000011791 0.000120579 -0.000019141 0.000000680 0.000016078 -0.000011737 0.000047361 -0.000024357 -0.000015265 -0.000061245 0.000024140 0.000047511 -0.000026596 -0.000025987 0.000036355 -0.000008379 0.000017727 -0.000057900 -0.000053407 0.000062448 -0.000044899 0.000006272 0.000009280 -0.000018999 0.000008096 -0.000058191 0.000034366 -0.000014236 0.000016078 0.000059867 0.000108774 -0.000015709 0.000009741 0.000009885 -0.000010237 -0.000012621 -0.000022433 -0.000017542 -0.000060156 0.000012058 -0.000003585 -0.000007873 -0.000006601 0.000012345 -0.000010533 0.000026485 0.000014907 0.000006669 0.000013648 -0.000000077 -0.000008071 -0.000010829 -0.000010486 0.000010211 -0.000010726 -0.000009770 0.000011327 -0.000008177 0.000090308 0.000035330 -0.000050987 -0.000030550 -0.000020200 -0.000033912 0.000026190 0.000018633 0.000026279 -0.000008187 0.000005664 -0.000000588 0.000012255 0.000001386 0.000012740 -0.000002439 -0.000000795 0.000005735 -0.000004137 0.000002310 -0.000014620 0.000014815 0.000025072 0.000012798 -0.000000751 -0.000018235 0.000001666 0.000004572 -0.000007210 -0.000008120 -0.000001837 -0.000004594 0.000006464 -0.000006592 0.000000553 -0.000009013 -0.000002294 -0.000000231 0.000002803 -0.000010291 0.000002116 0.000003188 -0.000016329 -0.000005928 0.000001960 -0.000001936 -0.000005325 -0.000005103 -0.000012129 0.000000518 0.000010481 0.000001642 0.000003752 -0.000000250 -0.000003766 -0.000009743 0.000002520 -0.000001356 -0.000004259 0.000001848 0.000004745 0.000006264 0.000006993 0.000005950 0.000003468 428.3570999999997 AuxInfo=1/0/N:25,24,22,23,19,20,13,17,12,14,16,18,15,10,11,8,9,4,5,3,2;30,28,29,26,27,21,6,7,1/E:(3,4)(5,6);(2,3)(4,5)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,18.1,19.1,20.1;1.3,2.3,3.3,4.3,5.3,6.3,7.1,8.1,9.3/rA:46S3SO1O1O1O1O1NNNN2C3CC3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s1;s1;;s3;;;s8;s8;s10s11s12;s2s8s11;s4s9s12;s13;s5s9s10;s17;s17;s1;s19;s20;s22s23;s2;s21;s21;s26;s27;s28s29;s13;s13;s10;s19;s20;s22;s23;s24;s25;s25;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000258840 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C19H16N4O5S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 428.3570999999997 0 1 AuxInfo=1/0/N:25,24,22,23,19,20,13,17,12,14,16,18,15,10,11,8,9,4,5,3,2;30,28,29,26,27,21,6,7,1/E:(3,4)(5,6);(2,3)(4,5)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,18.1,19.1,20.1;1.3,2.3,3.3,4.3,5.3,6.3,7.1,8.1,9.3/rA:46S3SO1O1O1O1O1NNNN2C3CC3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s1;s1;;s3;;;s8;s8;s10s11s12;s2s8s11;s4s9s12;s13;s5s9s10;s17;s17;s1;s19;s20;s22s23;s2;s21;s21;s26;s27;s28s29;s13;s13;s10;s19;s20;s22;s23;s24;s25;s25;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27977.inp" -scrdir="/scratch/" chk=000258840-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000258840 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 32 32 16 16 16 16 16 14 14 14 14 12 12 12 12 12 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 31.9720718 31.9720718 15.9949146 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 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 0 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000120 0.000042 0.079369 0.019688 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.408901e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3192.9554732953 348 808 348 115 115 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 428.3570999999997 AuxInfo=1/0/N:25,24,22,23,19,20,13,17,12,14,16,18,15,10,11,8,9,4,5,3,2;30,28,29,26,27,21,6,7,1/E:(3,4)(5,6);(2,3)(4,5)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,18.1,19.1,20.1;1.3,2.3,3.3,4.3,5.3,6.3,7.1,8.1,9.3/rA:46S3SO1O1O1O1O1NNNN2C3CC3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s1;s1;;s3;;;s8;s8;s10s11s12;s2s8s11;s4s9s12;s13;s5s9s10;s17;s17;s1;s19;s20;s22s23;s2;s21;s21;s26;s27;s28s29;s13;s13;s10;s19;s20;s22;s23;s24;s25;s25;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.403754 0.000000 2.183283 7.600810 0.000000 3.668114 5.946720 2.725470 0.000000 3.672009 7.498618 2.739634 4.764129 0.000000 1.627523 9.046630 3.272776 3.886401 5.261104 0.000000 1.636212 7.377270 2.872602 3.857332 3.315276 2.822378 0.000000 5.851486 2.796644 4.958249 3.158578 5.494607 6.432705 5.119043 0.000000 2.860763 6.319245 1.354108 2.385050 2.381750 4.028235 2.773138 3.783483 0.000000 4.646429 5.210019 3.619312 4.187979 2.331229 6.001819 3.745901 3.565613 2.395714 0.000000 6.384069 2.806047 5.468732 4.745373 4.792967 7.408167 5.305647 2.295362 4.114979 2.464661 0.000000 4.659142 3.969432 3.635319 2.434215 4.127223 5.458047 3.993943 1.411859 2.396168 2.437068 2.311354 0.000000 6.385609 3.280773 5.622138 3.224363 6.687656 6.608931 5.861137 1.492246 4.670530 4.963127 3.737064 2.590601 0.000000 5.105092 3.910997 4.097102 3.697905 3.593211 6.199291 4.169481 2.235787 2.743469 1.386036 1.378429 1.405529 3.690982 0.000000 6.715035 1.794759 5.837707 4.441803 5.750756 7.479167 5.743286 1.386495 4.537456 3.513637 1.367484 2.235687 2.583653 2.160127 0.000000 3.568462 5.328908 2.414823 1.257774 3.772315 4.269923 3.362447 2.587712 1.488496 2.934080 3.676347 1.432739 3.235605 2.506451 3.647686 0.000000 6.453386 3.830554 6.201162 3.794923 7.340777 6.443088 5.822873 2.522753 5.349835 5.708488 4.511733 3.458775 1.526181 4.497160 3.396518 3.955800 0.000000 3.540129 6.344006 2.388468 3.750802 1.254469 4.992871 3.004209 4.243487 1.457167 1.396162 3.734166 2.873041 5.439386 2.439158 4.570012 2.638994 6.133242 0.000000 5.528540 5.049332 5.670913 3.401699 7.074585 5.291921 5.015021 3.276849 5.045219 5.810534 5.156549 3.708877 2.552383 4.824026 4.299667 3.769955 1.418988 5.961997 0.000000 7.726980 3.713000 7.571748 5.210495 8.516226 7.689691 6.959723 3.477272 6.660063 6.716053 5.135415 4.615976 2.555656 5.440911 3.923374 5.303379 1.416995 7.309478 2.448792 0.000000 1.891362 9.995593 3.163330 5.367152 3.881852 2.846734 2.929114 7.517596 4.086339 5.602371 7.709670 6.219941 8.180539 6.405381 8.256475 5.168265 8.321650 4.336705 7.413329 9.585492 0.000000 6.122587 5.936213 6.679654 4.629275 8.038068 5.668987 5.553187 4.549955 6.153928 6.871187 6.213230 4.974098 3.850702 5.956892 5.394951 5.013935 2.453015 7.005095 1.411877 2.823422 7.950589 0.000000 8.164104 4.855873 8.355797 6.085038 9.334834 7.954638 7.359335 4.700296 7.537189 7.655783 6.200217 5.686084 3.856253 6.470468 5.104797 6.251652 2.456225 8.185510 2.829458 1.413387 10.008244 2.447431 0.000000 7.451811 5.857748 7.966477 5.846589 9.119625 7.054818 6.733392 5.138874 7.318968 7.723732 6.674982 5.835586 4.363167 6.693644 5.737575 6.131699 2.836993 8.050845 2.451398 2.448060 9.263325 1.414985 1.413730 0.000000 9.239629 1.885707 8.374399 7.223347 7.646096 10.127585 8.069303 4.138245 7.026458 5.328518 2.953503 4.934129 4.999264 4.321949 2.791598 6.364720 5.595032 6.659754 6.687276 5.487279 10.624023 7.527258 6.489706 7.442484 0.000000 2.815366 11.188618 4.267253 6.248324 5.273025 3.030482 4.019877 8.648794 5.321357 6.980551 9.017212 7.407814 9.161473 7.714846 9.476946 6.264858 9.187305 5.713746 8.144515 10.443096 1.405714 8.536848 10.752832 9.874754 11.914112 0.000000 2.844267 10.071129 3.442692 5.961401 3.163049 4.134507 3.395067 7.751540 4.175201 5.234901 7.554503 6.380641 8.623850 6.279947 8.307228 5.500949 8.917633 3.981332 8.170411 10.163553 1.403494 8.809454 10.685894 10.065686 10.461894 2.490406 0.000000 4.132845 12.396612 5.359030 7.556232 5.966188 4.438683 5.198722 9.901618 6.424815 7.915728 10.093596 8.611701 10.490666 8.792546 10.661172 7.502342 10.561253 6.628720 9.540461 11.814478 2.404890 9.924169 12.127403 11.247182 13.004810 1.413691 2.853850 0.000000 4.151008 11.411747 4.735956 7.323382 4.243513 5.244253 4.737657 9.138638 5.524654 6.449669 8.828857 7.757259 10.030804 7.581497 9.650126 6.885135 10.330851 5.229394 9.562575 11.571782 2.400214 10.157081 12.069458 11.413643 11.706842 2.846758 1.415167 2.458891 0.000000 4.656204 12.494837 5.549255 8.019929 5.540347 5.365144 5.487858 10.115649 6.507266 7.685955 10.007890 8.760961 10.876647 8.732146 10.735644 7.765701 11.071795 6.424323 10.171315 12.323775 2.765146 10.653397 12.725908 11.946796 12.908323 2.452163 2.457120 1.415247 1.415278 0.000000 7.450358 2.889289 6.546150 4.177807 7.483501 7.692861 6.912418 2.098398 5.555268 5.617768 4.044619 3.377719 1.105102 4.284333 2.751031 4.161833 2.181316 6.231454 3.449909 2.672329 9.218584 4.619372 4.074991 4.871225 4.675878 10.222227 9.604301 11.538450 11.002048 11.887568 0.000000 6.003425 4.273382 5.094342 2.515401 6.541514 6.118501 5.762792 2.085977 4.332577 5.111250 4.347466 2.692130 1.102232 3.995405 3.377787 2.858868 2.173593 5.330604 2.742893 3.376125 7.780459 4.115645 4.564369 4.860839 5.913192 8.692150 8.294738 10.023099 9.684939 10.463838 1.794822 0.000000 5.353421 5.530686 4.444079 5.209394 2.546578 6.794348 4.346346 4.332214 3.324038 1.022108 2.729074 3.360879 5.787992 2.099228 3.993571 3.955642 6.504725 2.069690 6.661185 7.400429 6.087041 7.655021 8.310086 8.423722 5.297893 7.487100 5.521939 8.303140 6.610158 7.921715 6.361409 6.030732 0.000000 4.581116 5.533853 4.684845 2.453018 6.337551 4.323566 4.284375 3.270067 4.207347 5.348086 5.142057 3.307080 2.752555 4.527478 4.466438 2.988624 2.180980 5.273528 1.095936 3.441615 6.471939 2.179264 3.925252 3.444726 7.083691 7.187749 7.270818 8.588413 8.657270 9.235520 3.789873 2.576692 6.270046 0.000000 8.525442 3.127139 8.161879 5.804681 8.942614 8.599403 7.721644 3.615637 7.156975 6.974628 5.095818 4.930366 2.760525 5.627295 3.794660 5.798238 2.180957 7.712337 3.443603 1.097026 10.362325 3.920441 2.177536 3.440752 4.913024 11.290221 10.846618 12.645600 12.256780 13.082953 2.436048 3.681839 7.592428 4.348818 0.000000 5.756169 6.918017 6.628435 4.843767 8.112503 5.091816 5.319512 5.321559 6.294116 7.232868 6.902401 5.508784 4.723921 6.484566 6.222083 5.314291 3.442948 7.187063 2.172888 3.918796 7.506998 1.095390 3.441328 2.181276 8.442158 7.943674 8.479897 9.316987 9.772842 10.142378 5.577936 4.831487 8.023599 2.503690 5.015811 0.000000 9.217460 5.209883 9.419075 7.153977 10.288124 9.014405 8.351028 5.549020 8.559756 8.518720 6.881663 6.620787 4.732136 7.306976 5.770803 7.281483 3.447240 9.138794 3.925128 2.177851 11.046227 3.441653 1.095686 2.180150 6.740084 11.792330 11.700984 13.158230 13.078174 13.746558 4.764957 5.501459 9.108380 5.020882 2.504872 4.348909 0.000000 8.073681 6.798028 8.798872 6.791524 9.938374 7.566520 7.351795 6.201443 8.215894 8.626225 7.629499 6.847696 5.458995 7.655241 6.744512 7.097688 3.932823 8.922954 3.443743 3.441680 9.823070 2.181251 2.180169 1.095831 8.307098 10.337170 10.678138 11.685809 11.985342 12.441291 5.947190 5.936138 9.291075 4.349301 4.346227 2.514196 2.512794 0.000000 8.868079 2.472877 8.187471 7.270231 7.232371 9.824251 7.574285 4.310290 6.838369 4.963087 2.755157 4.905763 5.328290 4.107000 2.939891 6.321627 5.759701 6.324861 6.684837 5.697135 10.175050 7.429617 6.560412 7.375594 1.097784 11.471686 9.966788 12.521499 11.177743 12.385907 5.212875 6.254284 4.811011 7.057773 5.288719 8.266969 6.836368 8.179825 0.000000 9.276548 2.480181 8.186136 7.210599 7.348541 10.255589 8.204043 4.273516 6.848641 5.087151 2.906564 4.908256 5.246331 4.195948 2.978116 6.298645 6.091426 6.413712 7.172860 6.167942 10.571891 8.149508 7.285380 8.201627 1.098311 11.898121 10.315443 12.940647 11.521896 12.767845 4.900947 6.023598 5.005200 7.434346 5.600729 9.040012 7.617273 9.123044 1.803420 0.000000 10.271137 2.417772 9.440784 8.164305 8.742959 11.103607 9.081520 5.026455 8.097360 6.426841 4.043007 5.945052 5.690679 5.407692 3.742486 7.371746 6.180588 7.758104 7.352281 5.840736 11.686892 8.095561 6.757586 7.834384 1.100433 12.963623 11.543967 14.068285 12.789703 13.986351 5.221711 6.649182 6.373582 7.858516 5.122967 9.057933 6.836236 8.639839 1.814647 1.814676 0.000000 2.909003 11.259116 4.538521 6.107382 5.964254 2.506290 4.218942 8.668361 5.603574 7.437511 9.289241 7.524286 9.009861 8.004715 9.600917 6.322072 8.917086 6.214197 7.775995 10.155018 2.179108 8.065181 10.378710 9.415941 12.137549 1.094348 3.469606 2.200461 3.940666 3.457211 10.085148 8.499062 8.040769 6.822922 11.057227 7.384625 11.417371 9.822323 11.734898 12.183614 13.160474 0.000000 2.970279 9.241413 3.073329 5.584927 2.106905 4.495394 3.137834 7.036394 3.516744 4.252183 6.634810 5.649480 8.035371 5.388826 7.478792 4.927565 8.436564 3.043175 7.837135 9.660033 2.185026 8.579874 10.274019 9.781703 9.522722 3.475742 1.096595 3.949746 2.200738 3.461124 8.965774 7.777205 4.473610 6.986904 10.263648 8.381128 11.269500 10.461173 9.028608 9.331680 10.610094 4.360621 0.000000 4.987668 13.345452 6.286874 8.350058 7.052558 5.005891 6.109700 10.815331 7.400468 8.973581 11.109927 9.557775 11.319053 9.807642 11.625783 8.403657 11.323153 7.684473 10.233316 12.566056 3.402908 10.531131 12.810415 11.856490 14.013981 2.172426 3.948695 1.094855 3.451138 2.183609 12.377539 10.815715 9.382490 9.282192 13.436085 9.845092 13.837019 12.232348 13.535220 13.972999 15.069855 2.534345 5.044530 0.000000 5.014627 11.686908 5.324781 7.972346 4.309867 6.235257 5.407360 9.551702 5.974421 6.574253 9.002800 8.158971 10.554408 7.814499 9.939381 7.407612 10.940815 5.445148 10.270811 12.160656 3.397165 10.919331 12.715121 12.137368 11.815336 3.941428 2.170776 3.450743 1.094734 2.183160 11.479153 10.254210 6.581576 9.395260 12.782873 10.601291 13.704216 12.738289 11.262062 11.566199 12.895937 5.035303 2.528059 4.355802 0.000000 5.751582 13.513210 6.576924 9.089315 6.411510 6.419484 6.547899 11.166810 7.531862 8.617548 10.977575 9.800902 11.953277 9.717189 11.752731 8.822714 12.163057 7.375185 11.264861 13.411491 3.860557 11.732215 13.807681 13.019342 13.861264 3.441498 3.446028 2.176406 2.177288 1.095411 12.955859 11.537440 8.783688 10.330568 14.165343 11.203835 14.822847 13.494793 13.318593 13.694367 14.940492 4.363437 4.365542 2.510621 2.511327 0.000000 C19H16N4O5S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 428.3570999999997 AuxInfo=1/0/N:25,24,22,23,19,20,13,17,12,14,16,18,15,10,11,8,9,4,5,3,2;30,28,29,26,27,21,6,7,1/E:(3,4)(5,6);(2,3)(4,5)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,18.1,19.1,20.1;1.3,2.3,3.3,4.3,5.3,6.3,7.1,8.1,9.3/rA:46S3SO1O1O1O1O1NNNN2C3CC3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s1;s1;;s3;;;s8;s8;s10s11s12;s2s8s11;s4s9s12;s13;s5s9s10;s17;s17;s1;s19;s20;s22s23;s2;s21;s21;s26;s27;s28s29;s13;s13;s10;s19;s20;s22;s23;s24;s25;s25;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2540439 0.0753633 0.0624583 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 24310 NPrTT= 123932 LenC2= 18746 LenP2D= 55480. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 348 RedAO= T EigKep= 1.02D-03 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 319 319 319 319 319 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -2121.99142068161 -2122.12554355007 -0.134122868468 -2122.05286160596 0.072681944113 -2119.50201941269 2.550842193274 -2119.50195559979 0.000063812902 -2119.55700912513 -0.055053525348 -2091.31118011063 28.245829014504 -2119.08486433019 -27.773684219559 -2121.66689799799 -2.582033667801 -2121.26386798381 0.403030014179 -2122.54636541520 -1.282497431390 -2122.75835773803 -0.211992322831 -2122.79754579849 -0.039188060455 -2122.84042770145 -0.042881902960 -2122.88438195094 -0.043954249492 -2122.88759625300 -0.003214302064 -2122.88825978938 -0.000663536375 -2122.88842507062 -0.000165281243 -2122.88853331289 -0.000108242270 -2122.88860219784 -0.000068884948 -2122.88861963332 -0.000017435479 -2122.88862619165 -0.000006558334 -2122.88862653405 -0.000000342403 -2122.88862659107 -0.000000057018 -2122.88862659882 -0.000000007752 -2122.88862659980 -0.000000000980 -2122.88862659980 0.000000000008 -2122.88862660004 -0.000000000241 -2122.88862660001 0.000000000027 -2122.88862660 29 2.114694273754e+03 -1.137483789243e+04 3.944299518784e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 386698 IEndB= 386698 NGot= 402653184 MDV= 402404579 LenX= 402404579 LenY= 402283034 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. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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. MDV= 402652372 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 640000000 NMat= 141 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 2.68D-14 1.00D-09 XBig12= 1.44D+03 1.65D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 2.68D-14 1.00D-09 XBig12= 1.18D+03 6.01D+00. 138 vectors produced by pass 2 Test12= 2.68D-14 1.00D-09 XBig12= 6.06D+00 4.17D-01. 138 vectors produced by pass 3 Test12= 2.68D-14 1.00D-09 XBig12= 7.00D-03 7.43D-03. 121 vectors produced by pass 4 Test12= 2.68D-14 1.00D-09 XBig12= 2.07D-06 7.70D-05. 30 vectors produced by pass 5 Test12= 2.68D-14 1.00D-09 XBig12= 2.09D-10 1.13D-06. 4 vectors produced by pass 6 Test12= 2.68D-14 1.00D-09 XBig12= 4.78D-14 3.62D-08. 2 vectors produced by pass 7 Test12= 2.68D-14 1.00D-09 XBig12= 1.04D-15 2.55D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 709 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 331.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 509.096 -47.714 314.276 -3.729 10.030 172.455 888.278 -173.659 826.347 -20.194 33.375 442.775 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11520.100S 2018-02-21T20:42:26.000+01:00 -88.27891 -88.12963 -18.82922 -18.78459 -18.78280 -18.77178 -18.76701 -14.12207 -14.09190 -14.08005 -14.02707 -10.06585 -10.03557 -10.01645 -10.00628 -9.96965 -9.96920 -9.96279 -9.94355 -9.93949 -9.93387 -9.93318 -9.93278 -9.93174 -9.92315 -9.91180 -9.91019 -9.90950 -9.90677 -9.90444 -7.87192 -7.73080 -5.89263 -5.89024 -5.88732 -5.75429 -5.74862 -5.73998 -1.04482 -0.98850 -0.98314 -0.97194 -0.95964 -0.91079 -0.88933 -0.85146 -0.80928 -0.78953 -0.77976 -0.76956 -0.72244 -0.71850 -0.70727 -0.70412 -0.67701 -0.65267 -0.64221 -0.63666 -0.62124 -0.60970 -0.57492 -0.56948 -0.55136 -0.54886 -0.54426 -0.53304 -0.50644 -0.50020 -0.49206 -0.47546 -0.46639 -0.45651 -0.43880 -0.43764 -0.43430 -0.43116 -0.42247 -0.41786 -0.41559 -0.41065 -0.40778 -0.40237 -0.40002 -0.39429 -0.39234 -0.38435 -0.38202 -0.37594 -0.37419 -0.37112 -0.36198 -0.35188 -0.34241 -0.33214 -0.32917 -0.32609 -0.32353 -0.31310 -0.30445 -0.30030 -0.27332 -0.26912 -0.26525 -0.26338 -0.26053 -0.25814 -0.25625 -0.25110 -0.24667 -0.24492 -0.23418 -0.22962 -0.22874 -0.22759 -0.20521 -0.15791 -0.08417 -0.08259 -0.06252 -0.04879 -0.04404 -0.04252 -0.04113 -0.02880 -0.02187 -0.00283 -0.00097 0.01233 0.03342 0.06350 0.06966 0.07218 0.07827 0.08167 0.08950 0.09742 0.10363 0.10520 0.11090 0.11640 0.11861 0.12606 0.12755 0.13119 0.13982 0.14419 0.14680 0.14989 0.15194 0.15589 0.16194 0.16977 0.18166 0.18691 0.19444 0.19891 0.20368 0.20580 0.21140 0.21879 0.22755 0.23311 0.23730 0.23861 0.24379 0.25085 0.25582 0.25931 0.26972 0.27166 0.27254 0.27456 0.28111 0.28538 0.29452 0.29885 0.30119 0.30478 0.30784 0.31367 0.31582 0.31722 0.32323 0.32703 0.33329 0.33545 0.34005 0.34937 0.35327 0.36006 0.36457 0.36911 0.37387 0.37643 0.37863 0.38255 0.38385 0.38920 0.39296 0.39598 0.40139 0.40487 0.41048 0.41415 0.41919 0.42134 0.43725 0.44031 0.44214 0.44790 0.45779 0.46563 0.46789 0.47899 0.48427 0.48834 0.48853 0.50532 0.50970 0.51805 0.52297 0.52825 0.54963 0.56064 0.56678 0.57175 0.57561 0.59164 0.59481 0.60004 0.60794 0.61779 0.62266 0.62355 0.63226 0.64027 0.64307 0.64609 0.65944 0.66941 0.67382 0.67991 0.68704 0.69650 0.70306 0.70872 0.72193 0.73816 0.74426 0.74739 0.75752 0.76885 0.78138 0.79318 0.79879 0.81584 0.81910 0.82791 0.83937 0.84685 0.85814 0.87199 0.89009 0.89738 0.90553 0.91102 0.91243 0.91876 0.93474 0.93897 0.94618 0.96492 0.97387 0.98505 0.99292 1.00276 1.00724 1.01001 1.02390 1.03952 1.04688 1.05591 1.05888 1.07624 1.08529 1.10241 1.10791 1.11206 1.12304 1.13830 1.16651 1.17323 1.18512 1.20477 1.26087 1.28657 1.31694 1.33402 1.36828 1.39528 1.40080 1.41870 1.45184 1.47540 1.49461 1.50822 1.56456 1.69222 1.72490 1.76238 5.05558 5.10589 5.11356 5.11847 5.17993 5.21626 7.35060 7.43217 22.25575 22.29793 22.32537 22.37849 22.45123 22.51000 22.52305 22.52816 22.53187 22.55015 22.56853 22.60151 22.60917 22.64834 22.65316 22.66461 22.68200 22.75422 22.77796 31.41546 31.45068 31.48457 31.55486 41.37916 41.41644 41.49088 41.53897 41.56303 191.58423 191.69364 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 S S O O O O O N N N N C C C C C 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 0.919103 0.259487 -0.225784 -0.220986 -0.243319 -0.498931 -0.512670 -0.121575 -0.143566 -0.351095 -0.038261 0.149649 -0.619694 0.055530 -0.178440 0.204590 0.501601 0.218336 -0.370256 -0.390502 -0.063257 -0.227441 -0.230241 -0.231808 -0.800097 -0.251832 -0.217198 -0.203808 -0.225469 -0.210538 0.243758 0.278570 0.358092 0.283951 0.229223 0.236509 0.226677 0.230758 0.295203 0.283141 0.245495 0.295058 0.336134 0.243604 0.244465 0.237834 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 S S O O O O O N N N N C C C C C C C C C C C C C C C C C C C 0.919103 0.259487 -0.225784 -0.220986 -0.243319 -0.498931 -0.512670 -0.121575 -0.143566 0.006996 -0.038261 0.149649 -0.097366 0.055530 -0.178440 0.204590 0.501601 0.218336 -0.086305 -0.161279 -0.063257 0.009067 -0.003564 -0.001050 0.023741 0.043226 0.118936 0.039797 0.018996 0.027296 0.00000 8.13320276e-01 -1.43023348e+00 -8.13081241e-01 5.09096481e+02 -4.77143715e+01 3.14276436e+02 -3.72875783e+00 1.00301333e+01 1.72454813e+02 -5.2117 -0.9971 0.0009 0.0012 0.0015 2.6571 12.7709 20.8892 21.7339 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.7321 20.8432 21.7228 30.0988 37.3101 48.5132 57.0567 58.1981 70.7057 82.3902 99.8411 116.2292 119.7758 129.6135 133.6446 144.7304 165.8107 181.9164 191.3105 225.8334 228.1513 240.7819 263.6636 279.4253 309.4293 334.2956 348.4515 353.1236 369.7712 370.9930 396.0217 403.8589 405.3699 419.2032 424.1654 449.3818 482.0189 490.1983 495.4154 519.9076 576.0039 600.0216 608.1377 615.4759 616.8673 645.6090 650.5553 652.7495 670.7900 684.3967 688.3989 697.3228 699.8610 712.0181 733.9852 759.7205 772.9277 799.5708 810.2274 817.1629 853.2668 861.1839 920.0139 924.5167 937.9186 944.5677 968.3721 983.3918 985.4828 986.1976 990.8880 991.0894 994.2145 1003.9972 1004.0570 1006.5758 1007.4868 1026.7478 1042.0832 1079.4112 1083.4027 1091.7937 1145.8403 1173.1827 1174.7157 1190.0269 1191.0721 1193.8035 1210.5608 1212.7737 1252.1484 1293.3257 1318.2790 1320.8765 1327.1128 1341.4621 1352.8487 1382.0751 1382.9346 1392.7609 1409.1825 1435.6460 1436.8661 1444.9369 1452.4582 1455.9906 1467.0787 1485.9792 1508.9097 1569.8790 1572.8198 1594.9864 1597.3758 1613.8501 1641.3089 1680.2545 3022.1062 3031.6108 3092.4051 3120.3961 3120.5570 3130.8224 3139.1966 3140.9690 3151.8068 3153.8924 3159.1938 3165.5729 3166.4505 3168.5389 3175.1408 3558.6908 6.7826 6.0737 6.5484 5.0866 3.7975 4.6441 5.5315 6.9157 7.6443 6.3307 9.1784 4.7054 1.5476 3.8687 5.5077 9.4751 5.1183 6.0640 5.7566 5.3037 10.5178 8.7372 6.9778 11.8058 7.4822 8.0577 2.6674 10.1779 12.3020 9.5868 11.5433 2.8378 2.9841 7.4418 6.3582 8.4710 4.6602 7.2317 6.1570 6.5034 5.3877 6.5107 1.9667 5.3250 6.8053 5.5343 6.4509 7.7672 9.5265 2.7149 5.1593 4.1899 5.4199 1.6051 10.4447 1.3306 2.8249 17.4010 7.5492 3.3648 1.2357 1.2439 2.9132 12.4780 1.5586 1.3541 5.6554 1.2003 1.4674 2.4893 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