Gaussian 09 GINC-KIMIK2019 CBGUSER 000291829 EM64L-G09RevD.01 10-Apr-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 402.2518999999997 0 1 AuxInfo=1/0/N:30,31,26,27,28,29,22,23,24,25,18,19,16,17,15,20,21,10,11,14,13,12,9,8,7,4,6,3,5,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(16,17)(18,19)(20,21)(23,24)(26,27,28,29)(30,31)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,26.1,27.1,28.1,29.1,30.1,31.1/rA:46O1O1O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s1s2;s3s5;s4s6;;;s7s10s11;s8s11;s9s10;s13s14;s10;s11;s16;s17;s18;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26s27;s28s29;s15;s16;s17;s18;s19;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2661.inp" -scrdir="/scratch/" chk=000291829.chk nprocshared=4 mem=7GB #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 000291829 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 16 16 16 16 14 14 14 12 12 12 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 2 2 2 0 0 0 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 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 1 2 3 4 5 6 7 8 9 10 10 10 11 11 11 13 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 31 7 7 8 9 8 9 12 13 14 12 14 16 12 13 17 15 15 32 18 33 19 34 20 35 21 36 22 23 24 25 26 37 27 38 28 39 29 40 30 41 30 42 31 43 31 44 45 46 1.2143 1.2143 1.2181 1.2181 1.216 1.216 1.4908 1.4827 1.4827 1.4118 1.4177 1.4614 1.4118 1.4177 1.4614 1.3997 1.3997 1.1085 1.3423 1.1037 1.3423 1.1037 1.4699 1.1004 1.4699 1.1004 1.4049 1.4065 1.4048 1.4065 1.3973 1.0918 1.396 1.0903 1.3974 1.0918 1.3959 1.0903 1.3982 1.0896 1.3996 1.0894 1.3982 1.0896 1.3997 1.0894 1.0893 1.0893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 2 3 3 5 4 4 6 12 12 14 12 12 13 7 7 10 8 8 11 9 9 10 13 13 14 10 10 18 11 11 19 16 16 20 17 17 21 18 18 22 19 19 24 20 20 26 20 20 27 21 21 28 21 21 29 22 22 30 23 23 30 24 24 31 25 25 31 26 26 27 28 28 29 7 7 7 8 8 8 9 9 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 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 2 12 12 5 13 13 6 14 14 14 16 16 13 17 17 10 11 11 11 15 15 10 15 15 14 32 32 18 33 33 19 34 34 20 35 35 21 36 36 22 23 23 24 25 25 26 37 37 27 38 38 28 39 39 29 40 40 30 41 41 30 42 42 31 43 43 31 44 44 27 45 45 29 46 46 126.0548 116.9715 116.9737 125.2259 116.2423 118.5281 125.2257 116.2426 118.5281 117.341 122.1134 120.5348 117.3397 122.1113 120.5381 118.4721 118.4755 123.0523 121.9777 116.9827 121.0326 121.9779 116.9836 121.0314 120.1625 119.9183 119.9192 124.7839 114.0161 121.1208 124.7857 114.0185 121.1166 123.1456 121.6089 115.2451 123.1481 121.6078 115.2437 121.0724 119.1572 119.767 121.0789 119.1514 119.7663 119.939 120.0754 119.982 119.9347 120.0889 119.9734 119.9402 120.0772 119.979 119.9344 120.085 119.9777 120.1753 119.7887 120.0361 120.1707 119.8709 119.9583 120.1745 119.785 120.0405 120.171 119.8752 119.9537 120.0094 120.0262 119.9643 120.0096 120.0304 119.9599 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 2 2 3 3 5 5 4 4 6 6 14 14 16 16 12 12 16 16 12 12 14 14 13 13 17 17 12 12 17 17 12 12 13 13 8 8 11 11 9 9 10 10 10 10 33 33 11 11 34 34 16 16 35 35 17 17 36 36 18 18 23 23 18 18 22 22 19 19 25 25 19 19 24 24 20 20 37 37 20 20 38 38 21 21 39 39 21 21 40 40 22 22 41 41 23 23 42 42 24 24 43 43 25 25 44 44 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 12 12 12 12 13 13 13 13 14 14 14 14 12 12 12 12 14 14 14 14 16 16 16 16 12 12 12 12 13 13 13 13 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 10 11 10 11 11 15 11 15 10 15 10 15 7 11 7 11 9 15 9 15 18 33 18 33 7 10 7 10 8 15 8 15 19 34 19 34 14 32 14 32 13 32 13 32 20 35 20 35 21 36 21 36 22 23 22 23 24 25 24 25 26 37 26 37 27 38 27 38 28 39 28 39 29 40 29 40 30 41 30 41 30 42 30 42 31 43 31 43 31 44 31 44 27 45 27 45 26 45 26 45 29 46 29 46 28 46 28 46 -74.3136 105.6836 105.6865 -74.3163 161.2067 -17.8365 -19.4537 161.5031 161.2023 -17.8404 -19.4601 161.4973 -179.0923 0.9106 -0.282 179.7209 179.1282 -1.8674 0.2981 179.3025 60.4195 -122.7999 -120.8074 55.9732 -179.0795 0.9176 -0.2708 179.7263 179.1257 -1.8694 0.2973 179.3022 60.3976 -122.8207 -120.8311 55.9506 -179.9792 0.021 0.9679 -179.0318 -179.977 0.0228 0.9707 -179.0295 177.2341 -2.9976 0.6695 -179.5622 177.2513 -2.9819 0.6852 -179.548 -37.9183 142.7531 142.2998 -37.0287 -37.9189 142.7516 142.3007 -37.0287 -179.5668 -0.2606 -0.2422 179.0639 -179.9756 -0.6038 0.6869 -179.9413 -179.5652 -0.2582 -0.2398 179.0672 -179.9754 -0.604 0.6862 -179.9424 -0.2579 179.7749 -179.5647 0.4681 -0.6328 179.4766 179.9946 0.1041 -0.2604 179.7714 -179.568 0.4637 -0.6338 179.4758 179.9941 0.1037 0.3149 -179.7811 -179.718 0.1861 0.1325 -179.7716 -179.9771 0.1188 0.3157 -179.7803 -179.7161 0.1879 0.1334 -179.7707 -179.9764 0.1196 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 241 276 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= 23436 NPrTT= 122961 LenC2= 17915 LenP2D= 54437. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 1.65D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00263 0.00555 0.00625 0.00756 0.00955 0.01164 0.01356 0.01564 0.01589 0.01619 0.01720 0.01752 0.01775 0.01818 0.01929 0.01983 0.02001 0.02027 0.02031 0.02057 0.02066 0.02067 0.02077 0.02080 0.02092 0.02098 0.02101 0.02103 0.02103 0.02112 0.02112 0.02118 0.02118 0.02121 0.02122 0.02170 0.02340 0.02496 0.02876 0.02902 0.08051 0.08966 0.09291 0.15350 0.15857 0.15984 0.15991 0.15998 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16031 0.16120 0.19931 0.21244 0.21995 0.22000 0.22000 0.22005 0.22025 0.22378 0.22531 0.23233 0.23469 0.23851 0.24423 0.24803 0.24981 0.24984 0.24997 0.25000 0.25000 0.25133 0.25226 0.26798 0.28111 0.28977 0.32446 0.33027 0.33276 0.33360 0.33604 0.33774 0.34288 0.34610 0.34610 0.34753 0.34780 0.34854 0.34861 0.34880 0.34881 0.34898 0.34898 0.35593 0.35769 0.36642 0.37129 0.37668 0.40341 0.41289 0.41380 0.41561 0.41619 0.41666 0.42935 0.44978 0.44997 0.45301 0.45333 0.45437 0.45796 0.45888 0.46129 0.46198 0.47793 0.48990 0.56369 0.56719 0.61232 0.73207 0.78079 0.96194 0.96296 0.97190 0.97229 0.98078 RFO step: Lambda=-5.69720330D-08. 1 2 0.00055290 0.00000016 0.00000013 0.00000001 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 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 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 2.43142 2.43142 2.44055 2.44055 2.44345 2.44345 2.82464 2.80434 2.80433 2.69801 2.71767 2.77980 2.69804 2.71772 2.77985 2.64923 2.64921 2.06434 2.59753 2.06218 2.59753 2.06217 2.77419 2.07500 2.77418 2.07500 2.69698 2.69511 2.69698 2.69511 2.65844 2.06953 2.66327 2.07288 2.65845 2.06952 2.66327 2.07288 2.67894 2.06983 2.67263 2.06949 2.67894 2.06983 2.67263 2.06949 2.07009 2.07009 2.17974 2.05171 2.05174 2.15444 2.04869 2.07974 2.15449 2.04871 2.07966 1.99314 2.15662 2.13314 1.99313 2.15661 2.13318 2.03534 2.03544 2.21240 2.14555 2.00471 2.13203 2.14545 2.00480 2.13205 2.10120 2.09098 2.09100 2.19626 1.99741 2.08663 2.19623 1.99741 2.08664 2.19131 2.09005 2.00127 2.19134 2.09005 2.00124 2.15375 2.06275 2.06668 2.15375 2.06275 2.06669 2.10380 2.09909 2.08025 2.11148 2.07932 2.09235 2.10379 2.09907 2.08028 2.11148 2.07933 2.09234 2.10118 2.09045 2.09154 2.09318 2.09353 2.09647 2.10119 2.09044 2.09154 2.09318 2.09353 2.09647 2.09001 2.09568 2.09749 2.09001 2.09567 2.09749 -1.81069 1.33078 1.33095 -1.81077 2.67385 -0.42318 -0.49368 2.69248 2.67422 -0.42287 -0.49367 2.69243 -3.11325 0.02848 0.05305 -3.08841 3.12966 -0.05963 -0.03627 3.05763 0.70424 -2.51987 -2.41071 0.64836 -3.11282 0.02864 0.05353 -3.08820 3.12963 -0.05972 -0.03634 3.05749 0.70490 -2.51939 -2.41000 0.64889 3.12972 -0.01190 0.03231 -3.10931 3.12974 -0.01183 0.03226 -3.10930 3.11124 0.00721 0.05602 -3.04801 3.11096 0.00708 0.05593 -3.04795 -0.04945 3.09334 3.05625 -0.08414 -0.04977 3.09313 3.05580 -0.08448 3.13641 -0.01642 -0.00639 3.12396 -3.13410 -0.00048 0.00863 -3.14093 3.13652 -0.01639 -0.00638 3.12390 -3.13419 -0.00056 0.00864 -3.14092 0.00110 3.13763 -3.12937 0.00716 -0.00554 3.13754 -3.13911 0.00397 0.00110 3.13760 -3.12931 0.00720 -0.00556 3.13753 -3.13913 0.00396 0.00214 3.13973 -3.13438 0.00321 0.00006 -3.13752 3.14017 0.00258 0.00214 3.13972 -3.13437 0.00322 0.00008 -3.13750 3.14017 0.00259 -0.00001 -0.00001 0.00004 0.00003 0.00003 0.00003 0.00001 -0.00001 0.00001 0.00000 0.00004 0.00001 -0.00005 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00002 -0.00004 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00003 0.00000 0.00004 -0.00006 0.00001 -0.00003 0.00005 -0.00002 0.00004 -0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 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-0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00003 0.00053 0.00069 0.00035 0.00052 0.00112 0.00107 0.00100 0.00095 0.00026 0.00035 0.00040 0.00048 0.00020 0.00002 0.00001 -0.00017 0.00004 -0.00005 0.00023 0.00014 0.00068 0.00060 0.00047 0.00040 -0.00019 -0.00001 -0.00036 -0.00018 -0.00002 0.00005 0.00015 0.00021 0.00004 0.00004 -0.00014 -0.00014 -0.00003 0.00004 -0.00008 -0.00001 0.00001 -0.00006 0.00009 0.00001 0.00004 0.00016 0.00011 0.00023 0.00006 0.00003 0.00005 0.00002 -0.00048 -0.00046 -0.00059 -0.00057 -0.00056 -0.00053 -0.00053 -0.00051 -0.00002 -0.00003 -0.00005 -0.00005 0.00005 0.00000 0.00007 0.00002 -0.00002 -0.00003 -0.00004 -0.00005 0.00004 -0.00001 0.00007 0.00002 0.00000 -0.00003 0.00001 -0.00002 -0.00005 0.00000 0.00000 0.00005 0.00000 -0.00003 0.00001 -0.00002 -0.00005 0.00000 0.00000 0.00005 0.00002 0.00003 0.00005 0.00007 0.00000 -0.00001 -0.00005 -0.00006 0.00002 0.00004 0.00005 0.00007 0.00001 -0.00001 -0.00004 -0.00006 0.00001 0.00001 0.00007 0.00006 0.00005 0.00005 0.00002 -0.00004 0.00001 -0.00001 0.00010 0.00003 -0.00009 -0.00004 -0.00003 0.00000 0.00002 0.00001 0.00003 -0.00001 0.00001 0.00003 -0.00003 -0.00001 -0.00002 0.00001 -0.00001 0.00004 -0.00001 0.00003 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00005 0.00008 -0.00014 -0.00006 0.00001 0.00006 -0.00003 -0.00005 0.00008 0.00004 -0.00002 -0.00002 0.00008 -0.00013 0.00005 -0.00009 0.00017 -0.00008 0.00017 -0.00009 -0.00009 0.00009 -0.00004 -0.00006 0.00000 0.00005 -0.00005 -0.00010 0.00007 0.00003 0.00001 -0.00003 0.00001 0.00005 -0.00010 0.00005 0.00004 -0.00002 -0.00002 0.00005 -0.00003 -0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00003 0.00012 0.00030 -0.00004 0.00014 0.00109 0.00097 0.00089 0.00078 0.00002 0.00007 0.00016 0.00022 0.00025 0.00004 0.00010 -0.00010 -0.00005 -0.00011 0.00009 0.00003 0.00062 0.00053 0.00047 0.00037 -0.00019 0.00001 -0.00032 -0.00012 -0.00013 0.00000 0.00000 0.00013 -0.00009 -0.00010 -0.00023 -0.00024 0.00004 0.00012 -0.00007 0.00001 0.00008 0.00000 0.00013 0.00005 0.00003 0.00016 0.00012 0.00026 0.00005 0.00001 0.00006 0.00003 -0.00003 -0.00001 -0.00016 -0.00014 -0.00012 -0.00009 -0.00009 -0.00006 0.00004 0.00008 0.00002 0.00006 -0.00001 -0.00004 0.00001 -0.00002 0.00004 0.00008 0.00002 0.00006 -0.00002 -0.00004 0.00000 -0.00002 -0.00002 -0.00003 -0.00006 -0.00007 -0.00003 0.00001 0.00000 0.00003 -0.00002 -0.00004 -0.00005 -0.00007 -0.00003 0.00001 0.00000 0.00003 -0.00001 0.00001 0.00001 0.00003 0.00003 0.00001 -0.00001 -0.00003 -0.00001 0.00002 0.00001 0.00003 0.00003 0.00001 -0.00001 -0.00003 2.43143 2.43143 2.44062 2.44061 2.44351 2.44351 2.82466 2.80430 2.80434 2.69800 2.71777 2.77983 2.69795 2.71768 2.77983 2.64922 2.64923 2.06435 2.59756 2.06217 2.59754 2.06220 2.77416 2.07500 2.77416 2.07501 2.69697 2.69515 2.69697 2.69515 2.65845 2.06954 2.66327 2.07289 2.65846 2.06954 2.66327 2.07289 2.67895 2.06984 2.67265 2.06949 2.67895 2.06984 2.67265 2.06949 2.07009 2.07009 2.17976 2.05169 2.05173 2.15449 2.04877 2.07961 2.15443 2.04872 2.07972 1.99311 2.15657 2.13323 1.99317 2.15658 2.13316 2.03542 2.03531 2.21245 2.14546 2.00488 2.13195 2.14562 2.00472 2.13196 2.10130 2.09094 2.09094 2.19626 1.99746 2.08658 2.19613 1.99748 2.08667 2.19133 2.09002 2.00129 2.19139 2.08995 2.00129 2.15379 2.06273 2.06667 2.15380 2.06272 2.06666 2.10380 2.09908 2.08026 2.11150 2.07931 2.09235 2.10379 2.09906 2.08028 2.11151 2.07931 2.09234 2.10120 2.09045 2.09153 2.09318 2.09352 2.09649 2.10120 2.09045 2.09152 2.09317 2.09352 2.09649 2.09000 2.09566 2.09752 2.09000 2.09566 2.09752 -1.81057 1.33108 1.33091 -1.81063 2.67494 -0.42220 -0.49278 2.69326 2.67424 -0.42280 -0.49350 2.69265 -3.11301 0.02852 0.05314 -3.08851 3.12960 -0.05974 -0.03618 3.05766 0.70487 -2.51934 -2.41025 0.64873 -3.11301 0.02865 0.05321 -3.08832 3.12951 -0.05972 -0.03634 3.05762 0.70482 -2.51949 -2.41023 0.64865 3.12976 -0.01178 0.03223 -3.10930 3.12982 -0.01183 0.03240 -3.10926 3.11126 0.00737 0.05614 -3.04775 3.11101 0.00709 0.05599 -3.04793 -0.04949 3.09333 3.05609 -0.08428 -0.04988 3.09304 3.05572 -0.08455 3.13645 -0.01635 -0.00637 3.12402 -3.13411 -0.00052 0.00864 -3.14095 3.13656 -0.01631 -0.00636 3.12395 -3.13421 -0.00061 0.00864 -3.14094 0.00109 3.13760 -3.12942 0.00709 -0.00557 3.13754 -3.13911 0.00401 0.00108 3.13757 -3.12936 0.00713 -0.00559 3.13754 -3.13913 0.00400 0.00214 3.13975 -3.13437 0.00324 0.00009 -3.13751 3.14016 0.00255 0.00213 3.13974 -3.13435 0.00325 0.00011 -3.13749 3.14016 0.00256 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000012 0.002769 0.000553 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.186257e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 3 4 5 6 7 8 9 10 10 10 11 11 11 13 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 31 7 7 8 9 8 9 12 13 14 12 14 16 12 13 17 15 15 32 18 33 19 34 20 35 21 36 22 23 24 25 26 37 27 38 28 39 29 40 30 41 30 42 31 43 31 44 45 46 1.2867 1.2867 1.2915 1.2915 1.293 1.293 1.4947 1.484 1.484 1.4277 1.4381 1.471 1.4277 1.4382 1.471 1.4019 1.4019 1.0924 1.3746 1.0913 1.3746 1.0913 1.468 1.098 1.468 1.098 1.4272 1.4262 1.4272 1.4262 1.4068 1.0951 1.4093 1.0969 1.4068 1.0951 1.4093 1.0969 1.4176 1.0953 1.4143 1.0951 1.4176 1.0953 1.4143 1.0951 1.0954 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 2 3 3 5 4 4 6 12 12 14 12 12 13 7 7 10 8 8 11 9 9 10 13 13 14 10 10 18 11 11 19 16 16 20 17 17 21 18 18 22 19 19 24 20 20 26 20 20 27 21 21 28 21 21 29 22 22 30 23 23 30 24 24 31 25 25 31 26 26 27 28 28 29 7 7 7 8 8 8 9 9 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 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 2 12 12 5 13 13 6 14 14 14 16 16 13 17 17 10 11 11 11 15 15 10 15 15 14 32 32 18 33 33 19 34 34 20 35 35 21 36 36 22 23 23 24 25 25 26 37 37 27 38 38 28 39 39 29 40 40 30 41 41 30 42 42 31 43 43 31 44 44 27 45 45 29 46 46 124.8899 117.5543 117.5558 123.4404 117.3813 119.1605 123.4434 117.3825 119.1557 114.1988 123.5655 122.2201 114.1977 123.5645 122.2219 116.6163 116.6223 126.7614 122.931 114.8616 122.1563 122.925 114.8668 122.1572 120.3901 119.8044 119.8055 125.8363 114.4431 119.555 125.8349 114.4429 119.5559 125.553 119.7511 114.6645 125.5546 119.7511 114.6627 123.4008 118.1869 118.4123 123.4008 118.1867 118.4124 120.5386 120.2689 119.1894 120.9789 119.1364 119.8831 120.5382 120.2677 119.191 120.9792 119.1367 119.8825 120.389 119.7738 119.8365 119.9306 119.9505 120.1189 120.3893 119.7736 119.8364 119.9304 119.9505 120.119 119.7489 120.0734 120.1772 119.7489 120.0732 120.1775 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 2 2 3 3 5 5 4 4 6 6 14 14 16 16 12 12 16 16 12 12 14 14 13 13 17 17 12 12 17 17 12 12 13 13 8 8 11 11 9 9 10 10 10 10 33 33 11 11 34 34 16 16 35 35 17 17 36 36 18 18 23 23 18 18 22 22 19 19 25 25 19 19 24 24 20 20 37 37 20 20 38 38 21 21 39 39 21 21 40 40 22 22 41 41 23 23 42 42 24 24 43 43 25 25 44 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 12 12 12 12 13 13 13 13 14 14 14 14 12 12 12 12 14 14 14 14 16 16 16 16 12 12 12 12 13 13 13 13 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 10 11 10 11 11 15 11 15 10 15 10 15 7 11 7 11 9 15 9 15 18 33 18 33 7 10 7 10 8 15 8 15 19 34 19 34 14 32 14 32 13 32 13 32 20 35 20 35 21 36 21 36 22 23 22 23 24 25 24 25 26 37 26 37 27 38 27 38 28 39 28 39 29 40 29 40 30 41 30 41 30 42 30 42 31 43 31 43 31 44 31 44 27 45 27 45 26 45 26 45 29 46 29 46 28 46 28 -103.7446 76.2483 76.2576 -103.7495 153.2004 -24.2463 -28.2857 154.2677 153.2216 -24.2288 -28.285 154.2647 -178.3762 1.6317 3.0393 -176.9528 179.316 -3.4166 -2.0781 175.1893 40.3502 -144.378 -138.1237 37.1481 -178.3514 1.6407 3.067 -176.9409 179.3149 -3.4218 -2.0822 175.1812 40.3879 -144.3506 -138.0828 37.1787 179.3196 -0.6818 1.851 -178.1504 179.3207 -0.6779 1.8486 -178.1499 178.2607 0.413 3.2095 -174.6382 178.2451 0.4057 3.2047 -174.6347 -2.8334 177.2355 175.1103 -4.8207 -2.8514 177.2235 175.0847 -4.8405 179.7031 -0.941 -0.366 178.9898 -179.5708 -0.0275 0.4947 -179.9621 179.7092 -0.9388 -0.3658 178.9862 -179.5759 -0.0322 0.4951 -179.9612 0.0632 179.773 -179.2996 0.4102 -0.3176 179.7675 -179.8575 0.2277 0.0629 179.7715 -179.296 0.4126 -0.3186 179.7674 -179.859 0.2271 0.1227 179.8934 -179.5869 0.1838 0.0035 -179.7669 179.9182 0.1478 0.1224 179.8927 -179.586 0.1843 0.0044 -179.7656 179.9182 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 402.2518999999997 AuxInfo=1/0/N:30,31,26,27,28,29,22,23,24,25,18,19,16,17,15,20,21,10,11,14,13,12,9,8,7,4,6,3,5,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(16,17)(18,19)(20,21)(23,24)(26,27,28,29)(30,31)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,26.1,27.1,28.1,29.1,30.1,31.1/rA:46O1O1O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s1s2;s3s5;s4s6;;;s7s10s11;s8s11;s9s10;s13s14;s10;s11;s16;s17;s18;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26s27;s28s29;s15;s16;s17;s18;s19;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.164371 0.000000 6.784873 6.485691 0.000000 6.485439 6.784965 4.724649 0.000000 5.844787 5.633424 2.161338 6.075543 0.000000 5.633296 5.844816 6.075480 2.161337 7.022896 0.000000 1.214272 1.214267 6.037747 6.037689 5.217582 5.217546 0.000000 5.741879 5.501749 1.218147 4.944817 1.216013 5.983642 5.030721 0.000000 5.501557 5.741948 4.944781 1.218146 5.983666 1.216015 5.030675 4.910557 0.000000 3.058429 3.287336 4.944372 3.579430 5.040179 2.843371 2.494466 4.315180 2.536667 0.000000 3.287354 3.058544 3.579426 4.944408 2.843345 5.040190 2.494527 2.536656 4.315202 2.481987 0.000000 2.310650 2.310672 4.702061 4.702062 4.235446 4.235451 1.490825 3.799803 3.799805 1.411758 1.411778 0.000000 4.514805 4.364479 2.297695 4.077786 2.323604 4.728582 3.781123 1.482670 3.756759 2.833954 1.417715 2.416914 0.000000 4.364331 4.514895 4.077746 2.297696 4.728592 2.323604 3.781103 3.756749 1.482669 1.417726 2.833976 2.416923 2.426384 0.000000 4.949765 4.949916 2.685394 2.685424 3.536510 3.536499 4.279343 2.457807 2.457811 2.452581 2.452593 2.788518 1.399733 1.399724 0.000000 3.165498 3.596858 6.369859 4.124663 6.482226 2.631657 2.900261 5.776078 2.945409 1.461372 3.822960 2.514388 4.295269 2.500157 3.787697 0.000000 3.596932 3.165539 4.124726 6.369891 2.631690 6.482205 2.900301 2.945458 5.776081 3.822920 1.461351 2.514362 2.500171 4.295271 3.787714 5.027958 0.000000 2.862964 3.944669 7.338669 5.039692 7.211108 3.579483 3.122842 6.640829 3.952512 2.485068 4.544293 3.195306 5.181249 3.573912 4.795658 1.342316 5.576916 0.000000 3.944543 2.862797 5.040088 7.338769 3.579770 7.211034 3.122679 3.952836 6.640843 4.544151 2.485078 3.195163 3.574081 5.181263 4.795799 5.576733 1.342324 6.132326 0.000000 3.968697 4.959896 8.737647 5.965085 8.676576 4.211328 4.332934 8.084367 4.896060 3.845091 5.981932 4.603793 6.615969 4.829166 6.136308 2.473871 6.973958 1.469898 7.419371 0.000000 4.959619 3.968352 5.965681 8.737804 4.211806 8.676498 4.332644 4.896542 8.084405 5.981761 3.845113 4.603616 4.829408 6.616003 6.136516 6.973704 2.473905 7.419278 1.469896 8.664556 0.000000 5.246440 5.992869 9.202248 5.801522 9.442796 3.859699 5.437511 8.708044 4.805383 4.446436 6.817070 5.472793 7.244159 5.139891 6.527113 3.025866 7.952046 2.503168 8.420777 1.404868 9.739932 0.000000 4.143121 5.290143 9.785138 7.313316 9.475907 5.612208 4.758151 9.021228 6.248783 4.914328 6.757692 5.387773 7.576408 6.040042 7.273805 3.649145 7.541147 2.480571 7.869939 1.406470 8.970699 2.431827 0.000000 5.992699 5.246170 5.802417 9.202723 3.860481 9.442988 5.437345 4.806147 8.708366 6.817127 4.446635 5.472803 5.140376 7.244453 6.527592 7.952015 3.026008 8.420875 2.503199 9.740089 1.404814 10.804847 10.096505 0.000000 5.289585 4.142479 7.313943 9.785109 5.612722 9.475579 4.757596 6.249265 9.021054 6.757284 4.914254 5.387399 6.040207 7.576256 7.273896 7.540582 3.649163 7.869523 2.480549 8.970379 1.406533 10.096068 9.096155 2.431826 0.000000 6.369298 7.101735 10.590748 7.036729 10.829828 5.072908 6.637732 10.103366 6.096986 5.829547 8.175333 6.809570 8.637280 6.521625 7.913529 4.391701 9.264239 3.779517 9.664632 2.426025 10.943833 1.397323 2.800539 12.056919 11.197119 0.000000 5.497230 6.516792 11.097621 8.323040 10.856905 6.500934 6.092181 10.371869 7.284390 6.190462 8.123626 6.739006 8.914973 7.248414 8.536356 4.838397 8.912510 3.763636 9.186443 2.426189 10.263677 2.800611 1.395968 11.425340 10.303195 2.423136 0.000000 7.101497 6.368944 7.037796 10.591296 5.073821 10.830033 6.637511 6.097872 10.103728 8.175385 5.829781 6.809576 6.522181 8.637608 7.914080 9.264167 4.391893 9.664677 3.779581 10.943929 2.426036 12.056881 11.197483 1.397372 2.800552 13.275107 12.499065 0.000000 6.516134 5.496494 8.323799 11.097629 6.501559 10.856557 6.091553 7.284968 10.371703 8.123191 6.190389 6.738605 7.248620 8.914826 8.536489 8.911882 4.838408 9.185940 3.763578 10.263246 2.426194 11.424810 10.303061 2.800599 1.395915 12.498600 11.481352 2.423140 0.000000 6.475528 7.328942 11.463131 8.204718 11.473952 6.277386 6.916791 10.860829 7.221627 6.577250 8.752373 7.355761 9.386532 7.455897 8.818010 5.139382 9.692126 4.271044 10.007640 2.801290 11.181134 2.423145 2.423151 12.340310 11.291552 1.398219 1.399644 13.478839 12.525099 0.000000 7.328472 6.474965 8.205662 11.463418 6.278167 11.473877 6.916352 7.222375 10.860929 8.752174 6.577327 7.355555 7.456282 9.386622 8.818359 9.691760 5.139480 10.007392 4.271045 11.180947 2.801296 12.340012 11.291646 2.423134 2.423156 13.478593 12.525313 1.398167 1.399698 13.564550 0.000000 6.036253 6.036430 2.368302 2.368364 3.829766 3.829776 5.387794 2.649949 2.649975 3.454501 3.454502 3.896968 2.176148 2.176148 1.108450 4.675048 4.675062 5.692221 5.692416 6.965385 6.965682 7.207776 8.168252 7.208366 8.168461 8.567647 9.386298 8.568343 9.386577 9.564414 9.564917 0.000000 4.119500 4.138044 6.750159 4.103482 7.111039 2.224738 3.700597 6.298566 2.896194 2.160241 4.517743 3.291423 4.848530 2.837456 4.173136 1.103696 5.755936 2.133396 6.188960 2.731479 7.610898 2.810357 3.995128 8.626699 8.137980 4.092093 4.974621 9.947997 9.526770 5.015928 10.351445 4.934673 0.000000 4.138337 4.119640 4.103284 6.750221 2.224488 7.111138 3.700804 2.896004 6.298643 4.517858 2.160262 3.291551 2.837388 4.848602 4.173121 5.756145 1.103711 6.189380 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9.731273 5.264583 9.799984 4.316029 10.933815 2.849108 12.036898 11.103189 2.450812 2.444483 13.146829 12.300380 1.417632 1.414295 13.274276 0.000000 6.063388 6.063649 2.371744 2.371801 3.825663 3.825764 5.360047 2.599559 2.599678 3.468952 3.468970 3.865312 2.163581 2.163584 1.092404 4.707639 4.707702 5.846505 5.846316 7.128392 7.128201 7.503423 8.272386 7.503332 8.272081 8.871845 9.534647 8.871722 9.534340 9.805023 9.804796 0.000000 4.670167 3.984961 6.814263 4.020763 7.276349 2.121918 3.870872 6.359012 2.777285 2.164064 4.672591 3.417344 4.918044 2.787984 4.168872 1.091260 5.945093 2.135419 6.369305 2.777902 7.799199 2.752198 4.181705 8.826130 8.363160 4.119856 5.188826 10.157824 9.762073 5.167499 10.584346 4.883446 0.000000 3.984703 4.670060 4.021263 6.814555 2.122649 7.276300 3.870743 2.777810 6.359141 4.672562 2.164082 3.417272 2.788199 4.918124 4.169072 5.945018 1.091252 6.369117 2.135422 7.798995 2.777940 8.825919 8.362939 2.752269 4.181735 10.157588 9.761830 4.119933 5.188875 10.584094 5.167565 4.883698 6.796960 0.000000 2.380857 3.181437 7.433972 5.825024 6.933018 4.804673 2.521012 6.509211 4.803811 2.790951 4.257157 2.980131 5.107889 4.058458 5.039669 2.143138 5.064145 1.098044 5.388872 2.169377 6.593996 3.484101 2.614502 7.502682 7.151663 4.629537 4.022304 8.720158 8.423031 4.849630 9.136803 6.010631 3.106804 5.809187 0.000000 3.183362 2.381817 5.824333 7.433723 4.804694 6.932569 2.522331 4.803518 6.508954 4.257254 2.790941 2.980430 4.058202 5.107721 5.039372 5.064364 2.143136 5.388992 1.098041 6.594059 2.169349 7.502583 7.151799 3.484066 2.614474 8.720003 8.423078 4.629494 4.022271 9.136716 4.849590 6.010237 5.809469 3.106799 5.039634 0.000000 5.917633 5.257719 8.906955 5.593507 9.329370 3.507915 5.345376 8.450032 4.510999 4.171413 6.649046 5.295213 6.999120 4.836591 6.235502 2.776885 7.823801 2.801398 8.098545 2.193593 9.457046 1.095148 3.450307 10.561884 9.844097 2.163594 3.926088 11.835206 11.202865 3.436962 12.133200 6.882976 2.111249 8.705830 3.871949 7.431845 0.000000 3.960650 4.719053 9.759937 7.807358 9.138571 6.537112 4.425613 8.807313 6.804071 5.051863 6.500337 5.244496 7.429179 6.292491 7.350192 4.048705 7.102378 2.674863 7.193451 2.181894 8.186382 3.444594 1.096921 9.122358 8.482969 3.917847 2.174843 10.176695 9.610072 3.438305 10.404186 8.288283 4.686364 7.827416 2.333370 6.761699 4.358802 0.000000 5.258321 5.917721 5.593449 8.907171 3.508201 9.329266 5.345693 4.511086 8.450112 6.649158 4.171461 5.295343 4.836599 6.999176 6.235534 7.823967 2.776911 8.098724 2.801373 9.457222 2.193577 10.561945 9.844370 1.095144 3.450297 11.835258 11.203105 2.163610 3.926092 12.133333 3.436975 6.882972 8.706003 2.111323 7.432009 3.871893 10.529348 9.185603 0.000000 4.720912 3.961190 7.806734 9.759653 6.537249 9.138012 4.426577 6.803882 8.807001 6.500351 5.051849 5.244671 6.292293 7.428983 7.349919 7.102486 4.048699 7.193370 2.674864 8.186210 2.181898 9.122020 8.482831 3.444598 1.096921 10.176254 9.609809 3.917842 2.174836 10.403778 3.438299 8.287916 7.827633 4.686382 6.761435 2.333364 9.185231 7.994722 4.358791 0.000000 7.747844 7.162680 11.385361 7.847633 11.735759 5.807050 7.378136 10.903494 6.880210 6.583442 8.997675 7.598777 9.442024 7.300254 8.700756 5.133272 10.075418 4.715277 10.221997 3.451428 11.489969 2.170039 3.916221 12.645470 11.712109 1.095307 3.441292 13.845856 13.002167 2.180468 14.016713 9.327476 4.591257 10.973276 5.603382 9.489993 2.484810 5.013140 12.695644 10.963905 0.000000 6.401350 6.795970 12.079071 9.560818 11.602348 8.016095 6.761387 11.198842 8.569558 7.188179 8.906171 7.580928 9.781036 8.348888 9.544908 5.931749 9.545641 4.656887 9.541206 3.457315 10.490143 3.926216 2.174081 11.491933 10.614882 3.443575 1.095125 12.479833 11.679311 2.180349 12.571818 10.420089 6.221149 10.310051 4.693726 8.994496 5.021204 2.502607 11.626600 10.008194 4.348338 0.000000 7.163603 7.747968 7.847448 11.385553 5.807273 11.735609 7.378590 6.880240 10.903551 8.997823 6.583508 7.598957 7.300242 9.442073 8.700755 10.075654 5.133316 10.222261 4.715273 11.490234 3.451425 12.645581 11.712511 2.170039 3.916216 13.845955 13.002530 1.095308 3.441292 14.016927 2.180467 9.327415 10.973517 4.591343 9.490238 5.603338 12.695663 10.964443 2.484834 5.013135 14.739408 13.299356 0.000000 6.797751 6.401729 9.560172 12.078838 8.016231 11.601812 6.762242 8.569369 11.198565 8.906222 7.188182 7.581116 8.348703 9.780870 9.544653 9.545807 5.931755 9.541251 4.656882 10.490116 3.457317 11.491704 10.614939 3.926224 2.174081 12.479507 11.679247 3.443576 1.095125 12.571565 2.180350 10.419722 10.310297 6.221191 8.994400 4.693695 11.626298 10.008422 5.021207 2.502598 13.298902 11.931565 4.348338 0.000000 7.953384 7.796522 12.777411 9.582348 12.724485 7.733703 7.952430 12.093124 8.604789 7.789122 9.940186 8.526292 10.620361 8.755188 10.103003 6.342586 10.807749 5.411405 10.842126 3.944547 11.946022 3.441641 3.438130 13.061432 12.059584 2.183131 2.181239 14.143006 13.225927 1.095445 14.225205 10.856554 6.189479 11.663766 5.922899 10.158500 4.337017 4.344366 13.182590 11.333121 2.511518 2.514479 15.020557 13.448662 0.000000 7.797948 7.953623 9.581876 12.777387 7.733865 12.724133 7.953107 8.604685 12.093011 9.940300 7.789160 8.526492 8.755079 10.620302 10.102862 10.807979 6.342614 10.842328 5.411401 11.946198 3.944548 13.061414 12.059894 3.441645 3.438131 14.142939 13.226160 2.183129 2.181242 14.225252 1.095445 10.856315 11.664031 6.189547 10.158629 5.922859 13.182472 11.333599 4.337031 4.344363 15.020364 13.448990 2.511512 2.514486 15.154652 0.000000 0.1832109 0.0831620 0.0597902 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= 311 311 312 312 314 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 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= 23436 NPrTT= 122961 LenC2= 17828 LenP2D= 54016. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 1.86D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 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= 313 313 313 313 313 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1459.97226010548 -1459.92733249558 0.044927609897 -1448.65482312993 11.272509365648 -1459.80165130235 -11.146828172424 -1460.70240436163 -0.900753059275 -1460.67056760555 0.031836756081 -1460.67622662580 -0.005659020249 -1460.76760107639 -0.091374450590 -1460.77064023787 -0.003039161480 -1460.77073553245 -0.000095294577 -1460.77077002954 -0.000034497094 -1460.77079046810 -0.000020438561 -1460.77080699094 -0.000016522844 -1460.77081161119 -0.000004620245 -1460.77088733661 -0.000075725418 -1460.77089020502 -0.000002868411 -1460.77082168596 0.000068519058 -1460.77090389532 -0.000082209355 -1460.77090792707 -0.000004031754 -1460.77090798620 -0.000000059128 -1460.77090799515 -0.000000008949 -1460.77090799554 -0.000000000391 -1460.77090799569 -0.000000000151 -1460.77090799559 0.000000000100 -1460.77090800 24 1.456349888535e+03 -9.060624827569e+03 3.318087725952e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 369522 IEndB= 369522 NGot= 939524096 MDV= 939287155 LenX= 939287155 LenY= 939171114 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. -4.82137974e-04 1.38093154e+00 9.39272507e-04 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 8 8 8 8 8 8 7 7 7 6 6 6 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 -0.037607675 0.044591990 -0.079999806 0.037557053 0.044551944 0.080053521 -0.002304283 -0.094283444 0.028589740 0.002396055 -0.094242995 -0.028719797 0.077968774 0.042198342 -0.046665021 -0.078002360 0.042062067 0.046725809 0.000043552 -0.078992241 -0.000047466 -0.063600152 0.036856910 0.016642004 0.063560880 0.036943280 -0.016590355 -0.006081085 0.002318783 0.000379379 0.006069462 0.002337389 -0.000374331 0.000009993 -0.015520481 -0.000008834 -0.019287039 0.005612188 0.001385681 0.019281117 0.005643002 -0.001378961 0.000013468 -0.018642256 -0.000013850 0.000785148 -0.010136022 0.021831248 -0.000748909 -0.010113051 -0.021849389 -0.009016775 0.018485061 -0.014212745 0.008986812 0.018473115 0.014235184 0.010600620 -0.004674251 -0.002880265 -0.010606922 -0.004641215 0.002901176 -0.001690863 -0.007660657 0.006277717 0.002534340 0.004138773 -0.006209068 0.001746802 -0.007658489 -0.006306822 -0.002573691 0.004081211 0.006210483 -0.006412222 -0.006487583 0.005919249 -0.000601689 0.010458097 -0.003102231 0.006387625 -0.006519032 -0.005929062 0.000638695 0.010454461 0.003092064 -0.009881761 0.005897579 0.002010820 0.009853820 0.005959030 -0.001977552 -0.000005219 0.009698663 0.000006934 -0.000724963 0.004757291 -0.006976914 0.000706682 0.004756780 0.006986129 0.001188157 -0.002529477 0.002745828 -0.001182828 -0.002524944 -0.002754805 0.000637612 -0.002925536 -0.000485081 0.003394662 0.001111812 -0.001893564 -0.000634813 -0.002925968 0.000485178 -0.003392660 0.001108844 0.001894877 -0.003191624 -0.001990424 0.001592966 -0.000589484 0.004041847 -0.001048393 0.003197779 -0.001980129 -0.001596858 0.000578628 0.004040888 0.001054516 -0.003912711 0.001933471 0.000515792 0.003911993 0.001935377 -0.000515127 0.094283444 0.024433673 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1460.82600014627 -1460.82606770168 -0.000067555414 -1460.82606104784 0.000006653841 -1460.82606817738 -0.000007129531 -1460.82606822061 -0.000000043232 -1460.82606837074 -0.000000150130 -1460.82606837732 -0.000000006587 -1460.82606838102 -0.000000003700 -1460.82606838101 0.000000000016 -1460.82606838103 -0.000000000027 -1460.82606838111 -0.000000000072 -1460.82606838 11 1.454140511573e+03 -8.966344303925e+03 3.272506590594e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 369522 IEndB= 369522 NGot= 939524096 MDV= 939287155 LenX= 939287155 LenY= 939171114 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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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13279 0.85874 0.99535 0.93745 1.01884 1.27622 0.97942 0.34911 0.38976 0.22512 1.13279 0.85874 0.99535 0.93746 1.01883 1.27643 0.97920 0.34909 0.38989 0.22500 1.13278 0.85880 0.99342 0.93152 1.29145 0.91085 1.07951 0.42381 0.20922 0.35136 1.13278 0.85880 0.99342 0.93151 1.29129 0.91109 1.07942 0.42377 0.20935 0.35128 1.13276 0.85882 0.99087 0.93327 1.04051 1.26616 0.98015 0.29361 0.40226 0.30611 1.13276 0.85882 0.99086 0.93327 1.04009 1.26666 0.98008 0.29343 0.40253 0.30604 1.15967 0.83050 0.88939 0.68939 0.96248 1.00334 0.93796 0.32961 0.17911 0.05023 1.15965 0.83049 0.89181 0.65409 0.98236 0.96613 0.96105 0.19906 0.11807 0.22249 1.15965 0.83049 0.89181 0.65408 0.98231 0.96620 0.96102 0.19904 0.11821 0.22235 1.17438 0.81374 0.75649 0.46793 0.92071 0.90738 0.76014 -0.08304 -0.11927 0.18512 1.17438 0.81374 0.75649 0.46795 0.92065 0.90742 0.76013 -0.08293 -0.11932 0.18512 1.17433 0.81369 0.75470 0.42902 0.93246 0.75811 0.88354 -0.07975 -0.04992 0.20072 1.17432 0.81382 0.75329 0.45009 0.83146 0.89038 0.86214 -0.05573 -0.20250 0.20525 1.17432 0.81382 0.75329 0.45007 0.83166 0.89015 0.86219 -0.05586 -0.20232 0.20522 1.17434 0.81386 0.75447 0.62681 0.89961 0.99221 0.73444 0.31766 0.15918 0.18673 1.17429 0.81394 0.74223 0.58547 0.87572 0.88122 0.87865 0.11928 0.07946 0.15241 1.17429 0.81394 0.74222 0.58547 0.87570 0.88098 0.87889 0.11950 0.07948 0.15219 1.17444 0.81383 0.75995 0.57265 0.88827 0.84832 0.85383 0.08673 0.10255 0.18979 1.17444 0.81383 0.75996 0.57260 0.88815 0.84814 0.85413 0.08695 0.10255 0.18963 1.17437 0.81393 0.75797 0.41605 0.88357 0.87030 0.84761 -0.11173 -0.07728 -0.05644 1.17437 0.81393 0.75797 0.41604 0.88352 0.87021 0.84775 -0.11170 -0.07683 -0.05691 1.17438 0.81400 0.75301 0.56941 0.88636 0.88728 0.83543 0.08155 0.19150 0.18236 1.17441 0.81401 0.75531 0.56127 0.90218 0.86209 0.83837 0.15690 0.12116 0.20713 1.17438 0.81400 0.75301 0.56941 0.88627 0.88720 0.83560 0.08158 0.19146 0.18237 1.17441 0.81401 0.75531 0.56126 0.90211 0.86201 0.83853 0.15708 0.12112 0.20700 1.17441 0.81410 0.75546 0.53372 0.89890 0.86253 0.84327 0.11483 0.05874 0.18046 1.17441 0.81413 0.75501 0.53535 0.88303 0.88310 0.84079 0.01982 0.17946 0.14991 1.17441 0.81410 0.75546 0.53372 0.89886 0.86242 0.84342 0.11506 0.05871 0.18025 1.17441 0.81413 0.75501 0.53535 0.88294 0.88300 0.84097 0.01985 0.17946 0.14988 1.17444 0.81413 0.75897 0.53725 0.90389 0.86388 0.82486 0.14583 0.10192 0.10511 1.17444 0.81413 0.75897 0.53724 0.90379 0.86384 0.82501 0.14577 0.10224 0.10485 0.49648 0.17554 0.50747 0.21435 0.50748 0.21437 0.51485 0.23626 0.51484 0.23624 0.51634 0.24502 0.51481 0.24493 0.51634 0.24502 0.51481 0.24493 0.51500 0.25013 0.51515 0.24976 0.51500 0.25013 0.51515 0.24977 0.51491 0.24845 0.51491 0.24845 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 O O O O O O N N N C C C 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 -0.162795 -0.162790 -0.182720 -0.182716 -0.204524 -0.204542 -0.031678 0.014805 0.014826 0.216407 0.216376 0.183100 0.277474 0.277458 -0.659320 -0.302666 -0.302675 -0.290361 -0.290369 0.481628 0.481631 -0.375280 -0.392834 -0.375279 -0.392832 -0.236423 -0.235005 -0.236420 -0.235004 -0.230284 -0.230285 0.327976 0.278179 0.278145 0.248890 0.248917 0.238637 0.240261 0.238637 0.240254 0.234879 0.235084 0.234878 0.235083 0.236639 0.236638 0.00000 -1.58810003e-03 2.42385569e+00 1.66052887e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0040 6.1608 0.0042 6.1608 -147.6844 -197.3533 -178.1722 0.0275 -0.9227 -0.0047 26.7189 -22.9500 -3.7689 0.0275 -0.9227 -0.0047 -0.1553 218.5221 0.0550 0.2757 254.8288 0.1623 0.1210 13.0840 0.1170 8.8009 -13256.7474 -6966.5657 -739.8452 -2.0900 -24.1094 -2.8298 -1.1352 522.9040 -1.3064 -3458.4070 -2661.8218 -1191.0836 -0.8403 394.1729 -0.6992 0 -1460.8260684 6.744E-9 1.333E-5 19.8648435,-17.0627425,-2.802101,0.0204097,-0.6859722,-0.0035118 C01 [X(C22H15N3O6)] -0.0015881 2.4238557 0.0016605 @ -0.000000360 -0.000009185 0.000003670 0.000000887 -0.000008205 -0.000008070 -0.000003949 -0.000039808 0.000002423 -0.000008751 -0.000029200 -0.000011427 0.000007931 0.000027411 -0.000024264 -0.000028157 0.000000829 0.000015152 0.000035744 0.000024409 0.000011305 -0.000005958 0.000027987 0.000026780 0.000046281 0.000009251 0.000008403 0.000014481 0.000027640 -0.000012252 -0.000028647 0.000024732 0.000012282 0.000008528 -0.000035032 -0.000008312 0.000021777 -0.000023006 -0.000010390 -0.000030796 -0.000028836 0.000010430 -0.000001854 0.000032905 -0.000006764 0.000014696 -0.000004380 0.000011500 -0.000023726 -0.000012967 -0.000003679 -0.000015562 0.000024602 -0.000007458 0.000004900 0.000011716 0.000002481 0.000009844 -0.000021851 0.000016436 -0.000004215 -0.000017686 -0.000017461 -0.000001875 0.000004621 -0.000001839 -0.000006901 0.000009393 -0.000001362 0.000001145 0.000006063 0.000002823 0.000006673 0.000007542 -0.000000131 0.000002468 -0.000001260 0.000007123 0.000003767 0.000003054 0.000001348 -0.000002167 -0.000000564 -0.000006730 -0.000002924 0.000003156 -0.000001764 -0.000005372 0.000003363 0.000005882 0.000005218 0.000003034 -0.000005916 -0.000001103 -0.000001765 0.000001535 0.000001026 0.000003990 -0.000003667 0.000007197 -0.000006698 -0.000006844 -0.000007011 -0.000007062 0.000001018 -0.000013828 -0.000005331 -0.000002239 0.000002797 0.000000564 0.000007269 0.000001135 0.000000287 0.000002656 -0.000001970 0.000000828 -0.000007513 -0.000001282 0.000000585 -0.000002506 -0.000001407 -0.000000726 0.000005377 0.000000264 0.000000092 0.000003272 0.000001424 -0.000000673 -0.000005247 -0.000000231 0.000000217 -0.000003298 -0.000001031 -0.000002060 0.000008369 0.000000894 -0.000001975 -0.000008399 402.2518999999997 AuxInfo=1/0/N:30,31,26,27,28,29,22,23,24,25,18,19,16,17,15,20,21,10,11,14,13,12,9,8,7,4,6,3,5,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(16,17)(18,19)(20,21)(23,24)(26,27,28,29)(30,31)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,26.1,27.1,28.1,29.1,30.1,31.1/rA:46O1O1O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s1s2;s3s5;s4s6;;;s7s10s11;s8s11;s9s10;s13s14;s10;s11;s16;s17;s18;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26s27;s28s29;s15;s16;s17;s18;s19;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000291829 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C22H15N3O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 402.2518999999997 0 1 AuxInfo=1/0/N:30,31,26,27,28,29,22,23,24,25,18,19,16,17,15,20,21,10,11,14,13,12,9,8,7,4,6,3,5,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(16,17)(18,19)(20,21)(23,24)(26,27,28,29)(30,31)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,26.1,27.1,28.1,29.1,30.1,31.1/rA:46O1O1O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s1s2;s3s5;s4s6;;;s7s10s11;s8s11;s9s10;s13s14;s10;s11;s16;s17;s18;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26s27;s28s29;s15;s16;s17;s18;s19;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3895.inp" -scrdir="/scratch/" chk=000291829-Freq.chk nprocshared=4 mem=7GB #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 000291829 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 16 16 16 16 14 14 14 12 12 12 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 2 2 2 0 0 0 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 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| 0.000085 0.000031 0.078049 0.025503 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.019453e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2778.8711259225 340 804 340 108 108 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 0 402.2518999999997 AuxInfo=1/0/N:30,31,26,27,28,29,22,23,24,25,18,19,16,17,15,20,21,10,11,14,13,12,9,8,7,4,6,3,5,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(16,17)(18,19)(20,21)(23,24)(26,27,28,29)(30,31)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,26.1,27.1,28.1,29.1,30.1,31.1/rA:46O1O1O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s1s2;s3s5;s4s6;;;s7s10s11;s8s11;s9s10;s13s14;s10;s11;s16;s17;s18;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26s27;s28s29;s15;s16;s17;s18;s19;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.281409 0.000000 6.721935 6.768116 0.000000 6.767845 6.722012 4.714829 0.000000 5.624495 6.166398 2.276028 6.065762 0.000000 6.165936 5.624301 6.065670 2.276061 7.127285 0.000000 1.286654 1.286654 6.095030 6.094947 5.333850 5.333513 0.000000 5.566726 5.820831 1.291484 4.906043 1.293020 5.994408 5.050483 0.000000 5.820464 5.566742 4.906041 1.291483 5.994481 1.293020 5.050307 4.854294 0.000000 3.327600 3.112776 5.025734 3.663560 5.164160 2.952309 2.486930 4.356499 2.567187 0.000000 3.112790 3.327746 3.663563 5.025826 2.952540 5.164020 2.487025 2.567287 4.356505 2.552799 0.000000 2.380972 2.380989 4.751871 4.751899 4.338178 4.337954 1.494735 3.807995 3.807925 1.427725 1.427744 0.000000 4.403876 4.569483 2.373403 4.104272 2.396678 4.788604 3.772383 1.483992 3.743301 2.876819 1.438156 2.406242 0.000000 4.569233 4.403995 4.104184 2.373414 4.788653 2.396615 3.772310 3.743253 1.483987 1.438129 2.876819 2.406218 2.432929 0.000000 4.994739 4.994959 2.718056 2.718111 3.576183 3.576177 4.267642 2.432471 2.432529 2.485894 2.485915 2.772907 1.401909 1.401900 0.000000 3.613247 3.252284 6.460378 4.237936 6.607528 2.814137 2.913583 5.824992 3.029373 1.471006 3.897811 2.554331 4.346219 2.547140 3.835801 0.000000 3.252525 3.613318 4.238016 6.460520 2.814544 6.607377 2.913747 3.029590 5.825020 3.897823 1.471034 2.554361 2.547212 4.346242 3.835862 5.105510 0.000000 3.219986 3.327383 7.496298 5.356305 7.315870 3.995873 2.950162 6.712713 4.240918 2.533943 4.557153 3.167258 5.247667 3.741399 4.932269 1.374552 5.549236 0.000000 3.328606 3.220377 5.355939 7.496241 3.996064 7.315554 2.950891 4.240840 6.712592 4.557212 2.533954 3.167433 3.741281 5.247591 4.932134 5.549353 1.374553 5.869719 0.000000 4.375182 4.340167 8.901208 6.296764 8.783180 4.658481 4.220074 8.161950 5.203662 3.903876 6.012849 4.608281 6.691746 4.999658 6.278988 2.528074 6.960508 1.468037 7.166824 0.000000 4.341469 4.375482 6.296385 8.901172 4.658693 8.782854 4.220748 5.203596 8.161837 6.012920 3.903899 4.608451 4.999555 6.691679 6.278863 6.960651 2.528089 7.166870 1.468032 8.403134 0.000000 5.643719 5.216902 9.452889 6.328901 9.637335 4.393783 5.277093 8.870134 5.250901 4.523982 6.883351 5.477738 7.395639 5.393860 6.770568 3.054340 7.949990 2.549256 8.159667 1.427180 9.451340 0.000000 4.594082 4.933751 9.925422 7.537853 9.545158 6.040213 4.788627 9.074313 6.499831 5.014186 6.815395 5.462907 7.638899 6.190122 7.382234 3.779977 7.572708 2.483359 7.682025 1.426192 8.773148 2.451088 0.000000 5.217873 5.643893 6.328674 9.453002 4.394033 9.637134 5.277584 5.250915 8.870135 6.883464 4.524032 5.477905 5.393824 7.395650 6.770533 7.950172 3.054375 8.159821 2.549251 9.451473 1.427180 10.554548 9.784074 0.000000 4.935421 4.594484 7.537304 9.925247 6.040373 9.544693 4.789465 6.499681 9.074086 6.815441 5.014187 5.463085 6.189958 7.638758 7.382017 7.572847 3.779979 7.682032 2.483354 8.773088 1.426193 9.783849 9.053017 2.451091 0.000000 6.784748 6.374609 10.854214 7.560935 11.026215 5.603579 6.519852 10.273981 6.543801 5.928507 8.257846 6.843032 8.799353 6.782702 8.165167 4.458220 9.275672 3.826661 9.414663 2.460942 10.652679 1.406787 2.820930 11.782097 10.889260 0.000000 5.944980 6.148339 11.271578 8.601965 10.949540 6.973078 6.135310 10.454445 7.586275 6.314651 8.205152 6.835226 9.008565 7.435449 8.682845 4.987892 8.958120 3.788854 9.007122 2.467678 10.058914 2.831092 1.409339 11.100453 10.240255 2.449413 0.000000 6.375709 6.784922 7.560649 10.854315 5.603797 11.025988 6.520388 6.543786 10.273969 8.257971 5.928559 6.843215 6.782653 8.799356 8.165113 9.275886 4.458257 9.414865 3.826656 10.652866 2.460939 11.782126 10.889565 1.406791 2.820926 12.965624 12.163319 0.000000 6.149991 5.945323 8.601404 11.271428 6.973237 10.949084 6.136109 7.586127 10.454235 8.205222 6.314666 6.835417 7.435296 9.008440 8.682638 8.958296 4.987907 9.007198 3.788851 10.058931 2.467683 11.100284 10.240360 2.831100 1.409341 12.163072 11.386158 2.449413 0.000000 6.918886 6.782861 11.696831 8.615911 11.629659 6.791623 6.891669 11.000639 7.609017 6.703570 8.847860 7.435306 9.528241 7.694007 9.031231 5.264556 9.731062 4.316033 9.799817 2.849107 10.933680 2.450804 2.444485 12.036945 11.102938 1.417632 1.414295 13.146928 12.300209 0.000000 6.784273 6.919134 8.615461 11.696807 6.791803 11.629311 6.892345 7.608924 11.000527 8.847966 6.703606 7.435500 7.693902 9.528181 9.031095 9.731273 5.264584 9.799985 4.316029 10.933815 2.849108 12.036898 11.103189 2.450812 2.444483 13.146829 12.300380 1.417632 1.414295 13.274276 0.000000 6.063388 6.063648 2.371744 2.371801 3.825663 3.825764 5.360047 2.599559 2.599678 3.468952 3.468970 3.865311 2.163581 2.163584 1.092404 4.707639 4.707702 5.846505 5.846316 7.128392 7.128201 7.503423 8.272387 7.503332 8.272081 8.871845 9.534647 8.871722 9.534341 9.805023 9.804796 0.000000 4.670167 3.984960 6.814263 4.020763 7.276349 2.121918 3.870872 6.359012 2.777285 2.164064 4.672590 3.417344 4.918043 2.787983 4.168871 1.091259 5.945092 2.135419 6.369305 2.777902 7.799198 2.752199 4.181704 8.826129 8.363159 4.119856 5.188826 10.157824 9.762073 5.167499 10.584345 4.883446 0.000000 3.984704 4.670060 4.021263 6.814556 2.122649 7.276300 3.870742 2.777810 6.359141 4.672562 2.164083 3.417272 2.788199 4.918124 4.169072 5.945018 1.091253 6.369118 2.135421 7.798995 2.777940 8.825919 8.362940 2.752269 4.181735 10.157589 9.761830 4.119933 5.188875 10.584094 5.167564 4.883698 6.796959 0.000000 2.380857 3.181437 7.433972 5.825024 6.933018 4.804673 2.521012 6.509211 4.803810 2.790951 4.257156 2.980131 5.107888 4.058458 5.039669 2.143138 5.064144 1.098044 5.388872 2.169377 6.593996 3.484102 2.614503 7.502682 7.151663 4.629537 4.022305 8.720158 8.423031 4.849630 9.136803 6.010630 3.106804 5.809187 0.000000 3.183363 2.381818 5.824333 7.433723 4.804694 6.932568 2.522331 4.803518 6.508953 4.257254 2.790941 2.980431 4.058203 5.107721 5.039372 5.064365 2.143136 5.388993 1.098041 6.594060 2.169348 7.502584 7.151800 3.484066 2.614473 8.720004 8.423079 4.629494 4.022272 9.136716 4.849590 6.010237 5.809469 3.106799 5.039635 0.000000 5.917633 5.257719 8.906955 5.593507 9.329370 3.507915 5.345377 8.450032 4.510999 4.171413 6.649047 5.295213 6.999120 4.836591 6.235502 2.776885 7.823801 2.801398 8.098545 2.193594 9.457046 1.095148 3.450307 10.561884 9.844097 2.163594 3.926088 11.835207 11.202866 3.436962 12.133200 6.882976 2.111250 8.705830 3.871949 7.431846 0.000000 3.960650 4.719052 9.759936 7.807358 9.138571 6.537111 4.425613 8.807312 6.804070 5.051863 6.500336 5.244496 7.429178 6.292490 7.350191 4.048705 7.102377 2.674862 7.193451 2.181893 8.186381 3.444594 1.096922 9.122357 8.482968 3.917848 2.174843 10.176695 9.610072 3.438305 10.404186 8.288282 4.686364 7.827416 2.333369 6.761699 4.358802 0.000000 5.258321 5.917721 5.593448 8.907171 3.508201 9.329265 5.345692 4.511086 8.450112 6.649158 4.171460 5.295343 4.836599 6.999175 6.235534 7.823967 2.776912 8.098724 2.801372 9.457222 2.193577 10.561945 9.844370 1.095144 3.450297 11.835258 11.203105 2.163611 3.926092 12.133333 3.436975 6.882972 8.706002 2.111322 7.432008 3.871892 10.529348 9.185602 0.000000 4.720912 3.961190 7.806734 9.759654 6.537249 9.138012 4.426576 6.803882 8.807001 6.500351 5.051849 5.244671 6.292293 7.428983 7.349919 7.102486 4.048700 7.193371 2.674865 8.186210 2.181898 9.122021 8.482831 3.444598 1.096920 10.176254 9.609809 3.917842 2.174837 10.403778 3.438299 8.287916 7.827633 4.686382 6.761435 2.333364 9.185231 7.994722 4.358791 0.000000 7.747844 7.162680 11.385361 7.847634 11.735759 5.807050 7.378137 10.903494 6.880210 6.583443 8.997675 7.598777 9.442024 7.300254 8.700756 5.133272 10.075418 4.715277 10.221998 3.451428 11.489968 2.170038 3.916221 12.645470 11.712109 1.095307 3.441293 13.845857 13.002167 2.180468 14.016713 9.327476 4.591257 10.973276 5.603382 9.489994 2.484810 5.013140 12.695644 10.963906 0.000000 6.401350 6.795970 12.079071 9.560819 11.602349 8.016095 6.761388 11.198842 8.569558 7.188180 8.906171 7.580928 9.781037 8.348888 9.544908 5.931749 9.545641 4.656886 9.541206 3.457315 10.490143 3.926216 2.174081 11.491933 10.614882 3.443576 1.095125 12.479834 11.679312 2.180349 12.571818 10.420090 6.221149 10.310051 4.693727 8.994497 5.021204 2.502608 11.626600 10.008194 4.348338 0.000000 7.163603 7.747969 7.847448 11.385553 5.807273 11.735609 7.378590 6.880240 10.903551 8.997823 6.583509 7.598958 7.300243 9.442073 8.700756 10.075655 5.133317 10.222261 4.715273 11.490234 3.451426 12.645581 11.712511 2.170040 3.916217 13.845956 13.002530 1.095308 3.441292 14.016927 2.180467 9.327415 10.973516 4.591343 9.490238 5.603338 12.695663 10.964443 2.484835 5.013135 14.739409 13.299356 0.000000 6.797751 6.401729 9.560172 12.078838 8.016231 11.601811 6.762241 8.569369 11.198565 8.906222 7.188182 7.581116 8.348704 9.780870 9.544653 9.545808 5.931756 9.541251 4.656882 10.490116 3.457317 11.491704 10.614939 3.926224 2.174082 12.479507 11.679247 3.443576 1.095124 12.571565 2.180350 10.419722 10.310296 6.221190 8.994400 4.693695 11.626298 10.008422 5.021207 2.502598 13.298902 11.931565 4.348338 0.000000 7.953384 7.796521 12.777411 9.582348 12.724485 7.733702 7.952430 12.093123 8.604789 7.789122 9.940185 8.526291 10.620361 8.755188 10.103002 6.342585 10.807748 5.411404 10.842125 3.944546 11.946021 3.441640 3.438130 13.061432 12.059584 2.183131 2.181239 14.143006 13.225927 1.095444 14.225204 10.856554 6.189479 11.663765 5.922899 10.158500 4.337017 4.344367 13.182589 11.333120 2.511517 2.514480 15.020557 13.448662 0.000000 7.797948 7.953624 9.581876 12.777387 7.733865 12.724132 7.953107 8.604684 12.093010 9.940300 7.789160 8.526493 8.755079 10.620302 10.102862 10.807980 6.342614 10.842328 5.411401 11.946198 3.944548 13.061414 12.059895 3.441645 3.438131 14.142940 13.226161 2.183129 2.181242 14.225252 1.095445 10.856315 11.664031 6.189546 10.158630 5.922858 13.182473 11.333599 4.337031 4.344363 15.020364 13.448991 2.511511 2.514487 15.154652 0.000000 C22H15N3O6 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 0 402.2518999999997 AuxInfo=1/0/N:30,31,26,27,28,29,22,23,24,25,18,19,16,17,15,20,21,10,11,14,13,12,9,8,7,4,6,3,5,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(16,17)(18,19)(20,21)(23,24)(26,27,28,29)(30,31)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,26.1,27.1,28.1,29.1,30.1,31.1/rA:46O1O1O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s1s2;s3s5;s4s6;;;s7s10s11;s8s11;s9s10;s13s14;s10;s11;s16;s17;s18;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26s27;s28s29;s15;s16;s17;s18;s19;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1832109 0.0831620 0.0597902 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= 23436 NPrTT= 122961 LenC2= 17828 LenP2D= 54016. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 1.86D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 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= 313 313 313 313 313 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1459.96373535391 -1459.90161764872 0.062117705196 -1447.26154346295 12.640074185761 -1459.28927904916 -12.027735586206 -1458.06504324885 1.224235800309 -1460.79666694303 -2.731623694175 -1460.77208846183 0.024578481199 -1460.75570487963 0.016383582196 -1460.82372114767 -0.068016268036 -1460.82612902255 -0.002407874876 -1460.82619233047 -0.000063307929 -1460.82622545606 -0.000033125588 -1460.82627362782 -0.000048171757 -1460.82600068573 0.000272942092 -1460.82601695980 -0.000016274069 -1460.82599852771 0.000018432087 -1460.82601695901 -0.000018431301 -1460.82601886880 -0.000001909786 -1460.82601890934 -0.000000040549 -1460.82601891081 -0.000000001461 -1460.82601891208 -0.000000001273 -1460.82601891229 -0.000000000213 -1460.82601891224 0.000000000053 -1460.82601891 23 1.454140777882e+03 -8.966344787391e+03 3.272506864674e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 370078 IEndB= 370078 NGot= 939524096 MDV= 939286599 LenX= 939286599 LenY= 939170558 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= 939523292 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= 620000000 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= 2.51D-14 1.00D-09 XBig12= 3.13D+03 4.27D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 2.51D-14 1.00D-09 XBig12= 1.29D+03 1.53D+01. 138 vectors produced by pass 2 Test12= 2.51D-14 1.00D-09 XBig12= 3.41D+00 4.12D-01. 138 vectors produced by pass 3 Test12= 2.51D-14 1.00D-09 XBig12= 5.39D-03 7.17D-03. 122 vectors produced by pass 4 Test12= 2.51D-14 1.00D-09 XBig12= 1.77D-06 9.22D-05. 33 vectors produced by pass 5 Test12= 2.51D-14 1.00D-09 XBig12= 1.57D-10 1.48D-06. 3 vectors produced by pass 6 Test12= 2.51D-14 1.00D-09 XBig12= 4.77D-14 2.47D-08. 1 vectors produced by pass 7 Test12= 2.51D-14 1.00D-09 XBig12= 1.69D-16 1.33D-09. InvSVY: IOpt=1 It= 1 EMax= 6.39D-14 Solved reduced A of dimension 711 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 412.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 637.974 0.040 429.669 22.195 0.001 170.978 1222.078 0.1811082 .392 114.215 0.007 443.889 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8713.500S 2018-04-10T19:32:27.000+02:00 -18.83730 -18.83730 -18.81880 -18.81879 -18.81744 -18.81744 -14.24357 -14.22985 -14.22985 -10.01163 -10.00735 -10.00735 -9.99747 -9.99745 -9.97127 -9.94579 -9.94579 -9.94154 -9.94153 -9.93898 -9.93896 -9.92939 -9.92938 -9.92872 -9.92872 -9.92805 -9.92805 -9.92696 -9.92696 -9.92664 -9.92664 -1.14587 -1.12782 -1.12757 -0.99025 -0.97170 -0.97148 -0.87001 -0.80748 -0.80414 -0.79752 -0.79670 -0.75320 -0.74703 -0.71081 -0.70105 -0.69653 -0.69617 -0.68956 -0.66470 -0.65570 -0.59999 -0.58714 -0.56983 -0.56756 -0.56126 -0.55465 -0.54331 -0.53755 -0.51609 -0.51363 -0.49791 -0.49398 -0.48428 -0.48413 -0.48011 -0.47692 -0.47631 -0.47449 -0.46219 -0.45726 -0.44825 -0.43953 -0.43598 -0.42521 -0.42041 -0.41368 -0.40956 -0.39656 -0.39352 -0.39133 -0.38839 -0.38730 -0.36682 -0.35730 -0.35637 -0.35039 -0.33041 -0.32819 -0.32055 -0.31876 -0.31786 -0.31525 -0.29960 -0.29117 -0.28751 -0.28508 -0.28436 -0.28168 -0.27405 -0.27179 -0.26510 -0.25595 -0.25110 -0.24781 -0.24780 -0.22523 -0.22364 -0.16423 -0.16286 -0.15378 -0.11545 -0.10178 -0.07231 -0.06200 -0.05712 -0.05598 -0.01317 -0.00695 0.00838 0.04532 0.05197 0.05527 0.07544 0.07590 0.08649 0.08714 0.09093 0.09413 0.09500 0.10877 0.11682 0.11687 0.12443 0.12445 0.12974 0.13188 0.13522 0.13761 0.14946 0.14954 0.15986 0.16193 0.17396 0.17630 0.18153 0.18847 0.19681 0.20167 0.20360 0.20832 0.21212 0.21249 0.21410 0.22313 0.22405 0.22768 0.23663 0.23755 0.24264 0.25490 0.25883 0.26101 0.26282 0.27116 0.27313 0.27798 0.28144 0.28584 0.29485 0.29612 0.29736 0.30219 0.30774 0.31627 0.31824 0.32750 0.33124 0.33386 0.33896 0.34204 0.34549 0.34551 0.35023 0.35598 0.35656 0.35970 0.36147 0.36670 0.36800 0.37430 0.37462 0.38219 0.38605 0.39060 0.39069 0.39700 0.39751 0.40269 0.40813 0.41346 0.41852 0.42185 0.42364 0.42653 0.44078 0.44888 0.45332 0.45538 0.46581 0.46794 0.48456 0.48654 0.49751 0.50860 0.51765 0.52099 0.52318 0.52362 0.53390 0.53574 0.53823 0.54464 0.55106 0.55438 0.56981 0.57908 0.58001 0.59047 0.60014 0.60222 0.61056 0.61316 0.61456 0.62772 0.63842 0.63954 0.64233 0.64875 0.65243 0.67263 0.68344 0.69128 0.69313 0.69780 0.70189 0.71510 0.72738 0.73588 0.74369 0.75109 0.76232 0.77612 0.78694 0.79112 0.79262 0.81764 0.83223 0.84868 0.85898 0.86124 0.88304 0.89436 0.89707 0.89919 0.92533 0.92635 0.93040 0.93592 0.95866 0.96351 0.97807 0.97929 0.99839 1.00377 1.02533 1.02930 1.05861 1.06455 1.08840 1.09532 1.09763 1.10456 1.11881 1.13523 1.14139 1.16740 1.17673 1.18550 1.23005 1.25835 1.26032 1.27249 1.27310 1.32943 1.33500 1.35437 1.36761 1.38136 1.43005 1.46127 1.47901 1.48170 1.55117 1.55251 1.68255 1.68500 1.73470 1.73645 22.21199 22.34122 22.36795 22.48598 22.48751 22.52539 22.53304 22.53326 22.54717 22.58583 22.59004 22.62546 22.63648 22.65663 22.65745 22.67622 22.68750 22.72868 22.73250 22.75303 22.76002 22.76155 31.28041 31.32894 31.33229 41.43153 41.43615 41.47767 41.49615 41.52734 41.53799 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 O O O O O O N N N C C C 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 -0.162840 -0.162835 -0.182725 -0.182720 -0.204538 -0.204556 -0.031586 0.014801 0.014822 0.216310 0.216272 0.183101 0.277473 0.277453 -0.659287 -0.302613 -0.302617 -0.290387 -0.290394 0.481765 0.481764 -0.375364 -0.392858 -0.375365 -0.392856 -0.236405 -0.235028 -0.236400 -0.235026 -0.230272 -0.230272 0.327981 0.278189 0.278154 0.248914 0.248942 0.238659 0.240252 0.238660 0.240246 0.234864 0.235092 0.234862 0.235092 0.236638 0.236637 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 31 O O O O O O N N N C C C C C C C C C C C C C C C C C C C C C C -0.162840 -0.162835 -0.182725 -0.182720 -0.204538 -0.204556 -0.031586 0.014801 0.014822 0.216310 0.216272 0.183101 0.277473 0.277453 -0.331306 -0.024424 -0.024463 -0.041473 -0.041452 0.481765 0.481764 -0.136706 -0.152606 -0.136705 -0.152609 -0.001541 0.000065 -0.001538 0.000066 0.006366 0.006365 0.00000 -2.15563825e-04 -2.42392457e+00 -2.75146039e-04 6.37973563e+02 3.98301731e-02 4.29668691e+02 2.21953465e+01 7.54808375e-04 1.70977801e+02 -7.2961 -5.6271 -0.2773 -0.0004 0.0003 0.0006 19.2504 19.8266 22.9969 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 19.2251 19.6046 22.9453 26.9043 31.7525 38.9275 53.9010 55.7144 77.4723 79.7544 84.3755 90.1306 108.5982 140.2177 144.1300 162.6639 179.3125 180.7360 205.7497 249.5770 253.2799 267.2072 281.0866 306.4831 318.6283 342.7973 371.4332 392.0277 399.6660 400.0592 409.3792 452.6918 471.8252 476.4309 492.7316 520.5678 536.8019 574.7302 576.6151 613.0326 613.4439 628.5535 636.4884 658.6117 662.8401 679.7056 690.6508 691.2404 721.8007 727.2193 738.5100 745.7350 758.2808 774.0013 775.9707 826.0203 836.9087 847.5890 848.1705 880.0576 884.8566 886.2037 886.4738 930.6900 930.8807 950.9637 982.7226 982.7944 988.1588 988.2517 992.1864 993.7157 1005.8771 1006.4046 1025.1764 1025.6192 1054.6149 1087.5771 1090.2843 1128.6377 1173.4701 1176.2288 1176.2723 1187.0674 1194.2930 1195.3585 1198.6874 1201.6518 1236.1885 1240.4393 1249.0773 1296.2382 1302.5184 1306.6230 1311.5669 1343.5647 1346.4464 1352.1028 1368.6882 1372.4271 1380.9710 1392.2409 1393.0763 1400.7176 1425.2486 1442.1942 1444.2039 1485.5963 1486.7696 1528.6396 1571.1242 1579.4374 1580.5049 1607.4553 1609.4350 1624.7169 1625.4332 3116.7894 3117.0198 3126.3328 3126.3563 3133.6553 3133.6762 3144.4565 3144.4819 3155.8359 3155.8567 3170.2715 3170.3736 3180.4607 3180.5709 3190.4418 6.4485 8.9312 5.5778 3.8719 5.2135 9.4465 14.8683 9.0501 6.6880 8.2209 4.3619 5.4695 5.2947 6.3799 5.5072 8.4298 11.1021 7.7060 8.1391 3.2248 2.6908 4.5797 6.9347 11.2984 8.2249 7.5310 8.5648 9.1760 2.7971 2.7593 4.7623 4.9481 5.6207 3.7825 3.3947 6.3458 6.4311 7.3295 6.6698 6.5430 6.4613 8.2679 8.0067 8.5093 6.6182 11.4367 1.8256 1.7588 9.2589 4.9657 10.2980 4.3574 4.6127 2.0851 2.1167 6.0401 4.5509 1.2978 1.3337 3.3601 1.9046 2.5406 7.3372 1.4310 1.4325 1.4948 1.4172 1.4134 5.1930 5.3974 1.2645 1.2471 1.3172 1.3007 2.2303 2.2124 4.0530 1.6338 1.6419 11.1505 1.8053 1.0642 1.0633 11.1389 1.3970 1.1388 4.4340 4.1472 2.5251 1.9158 3.7483 1.6807 1.8591 1.5178 1.9154 1.3436 3.7906 1.7516 4.9655 6.9403 11.5577 6.0357 5.2428 4.3097 3.7918 2.2984 2.4121 2.2744 2.3214 9.5820 7.2643 5.4515 5.7296 5.6644 5.9349 5.2400 5.1907 1.0913 1.0913 1.0874 1.0874 1.0867 1.0867 1.0915 1.0915 1.0965 1.0965 1.1016 1.1016 1.0867 1.0867 1.0918 0.0014 0.0020 0.0017 0.0017 0.0031 0.0084 0.0255 0.0166 0.0237 0.0308 0.0183 0.0262 0.0368 0.0739 0.0674 0.1314 0.2103 0.1483 0.2030 0.1183 0.1017 0.1927 0.3228 0.6253 0.4920 0.5214 0.6962 0.8309 0.2632 0.2602 0.4702 0.5974 0.7372 0.5059 0.4856 1.0132 1.0919 1.4264 1.3066 1.4488 1.4326 1.9246 1.9111 2.1747 1.7132 3.1131 0.5131 0.4951 2.8421 1.5472 3.3092 1.4277 1.5627 0.7360 0.7509 2.4282 1.8780 0.5493 0.5653 1.5333 0.8786 1.1756 3.3971 0.7303 0.7314 0.7965 0.8064 0.8043 2.9876 3.1058 0.7334 0.7255 0.7852 0.7762 1.3811 1.3711 2.6559 1.1386 1.1500 8.3686 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