Gaussian 09 GINC-KIMIK2023 CBGUSER 000088395 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 374.2384999999997 0 1 AuxInfo=1/0/N:29,21,20,19,18,25,26,23,24,17,28,27,22,11,10,15,16,9,8,13,14,12,7,6,2,4,3,5,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1,26.1,27.1/rA:44OOO1O1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;s8;;s10;s3s8s10;s7s8;s4s9s11;s2s9;s1s13;s15s16;s10;s11;s18;s19s20;s1;s22;s22;s23;s24;s5s25s26;s5s6;s28;s17;s18;s19;s20;s21;s7;s7;s2;s23;s24;s25;s26;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26050.inp" -scrdir="/scratch/" chk=000088395.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000088395 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 16 16 16 16 16 16 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 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 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 (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 1 1 2 2 3 4 5 5 6 7 7 7 8 8 8 9 9 10 10 10 11 11 13 15 16 17 18 18 19 19 20 20 21 22 22 23 23 24 24 25 25 26 26 28 29 29 29 16 22 15 37 12 14 27 28 28 13 35 36 9 12 13 14 15 11 12 18 14 19 16 17 17 30 20 31 21 32 21 33 34 23 24 25 38 26 39 27 40 27 41 29 42 43 44 1.3637 1.3835 1.3634 0.9725 1.2245 1.2246 1.361 1.4048 1.2237 1.4157 1.0119 1.0097 1.3964 1.4771 1.4 1.4771 1.4001 1.3964 1.4772 1.4001 1.4773 1.4001 1.3953 1.3952 1.3934 1.0878 1.3952 1.0866 1.3951 1.0867 1.3934 1.0862 1.0862 1.3837 1.3837 1.3948 1.0859 1.3949 1.0859 1.3949 1.0868 1.3949 1.0867 1.5 1.0927 1.0937 1.0927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 15 27 13 13 35 9 9 12 8 8 14 11 11 12 10 10 14 3 3 8 7 7 8 4 4 9 2 2 9 1 1 13 15 15 16 10 10 20 11 11 21 18 18 21 19 19 20 1 1 23 22 22 25 22 22 26 23 23 27 24 24 27 5 5 25 5 5 6 28 28 28 42 42 43 1 2 5 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 29 29 29 22 37 28 35 36 36 12 13 13 14 15 15 12 18 18 14 19 19 8 10 10 8 16 16 9 11 11 9 17 17 13 17 17 16 30 30 20 31 31 21 32 32 21 33 33 20 34 34 23 24 24 25 38 38 26 39 39 27 40 40 27 41 41 25 26 26 6 29 29 42 43 44 43 44 44 117.604 109.661 114.1175 119.4847 121.0791 119.4361 120.4796 119.9231 119.5973 120.4826 119.9125 119.6049 120.4794 119.9161 119.6045 120.4799 119.9153 119.6049 122.4656 118.4944 119.0399 122.5492 117.4759 119.9748 121.7442 119.2171 119.0386 122.8342 117.1828 119.983 121.1402 118.7537 120.106 120.1006 119.9074 119.9878 119.9815 121.4893 118.5292 119.9828 121.4219 118.5953 120.1013 119.9487 119.95 120.103 119.9397 119.9573 119.2102 119.1825 121.6072 119.1984 122.2738 118.5168 119.2022 120.8864 119.9114 120.0005 119.6351 120.3638 119.9927 119.6213 120.386 119.9841 120.0169 119.9991 125.7553 110.0321 124.2125 109.7329 109.378 109.7281 108.6418 110.6623 108.6683 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 16 16 37 37 28 28 27 27 35 35 36 36 12 12 13 13 9 9 13 13 9 9 12 12 8 8 15 15 8 8 14 14 12 12 18 18 11 11 18 18 11 11 12 12 10 10 19 19 10 10 14 14 7 7 8 8 2 2 9 9 1 1 13 13 10 10 31 31 11 11 32 32 18 18 33 33 1 1 24 24 1 1 23 23 22 22 38 38 22 22 39 39 23 23 40 40 24 24 41 41 5 5 5 6 6 6 1 1 1 1 2 2 5 5 5 5 7 7 7 7 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 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 28 28 28 16 16 22 22 15 15 27 27 28 28 13 13 13 13 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 11 11 11 11 12 12 12 12 18 18 18 18 14 14 14 14 19 19 19 19 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 29 29 29 29 29 29 13 17 23 24 9 17 25 26 6 29 8 16 8 16 14 15 14 15 3 10 3 10 7 16 7 16 4 11 4 11 2 17 2 17 14 19 14 19 3 8 3 8 20 31 20 31 4 9 4 9 21 32 21 32 1 17 1 17 16 30 16 30 15 30 15 30 21 33 21 33 20 34 20 34 19 34 19 34 25 38 25 38 26 39 26 39 27 40 27 40 27 41 27 41 5 26 5 26 5 25 5 25 42 43 44 42 43 44 120.0 -60.0148 -44.995 135.0784 -179.8424 0.1079 90.0024 -89.9982 -0.1128 -179.9996 179.8485 -0.0708 -0.0677 -179.987 -0.0393 179.9956 179.9395 -0.0255 -179.921 0.017 0.1001 -179.962 -179.9123 0.0051 0.0668 179.9842 -179.8905 0.051 0.0747 -179.9838 179.9828 0.0338 0.0175 -179.9315 0.0193 -179.9944 -179.9732 0.0131 179.9337 -0.0068 -0.0738 179.9857 0.0091 179.9951 -179.9835 0.0025 179.9022 -0.0408 -0.0842 179.9728 -0.0187 179.9952 179.9678 -0.0184 -0.0865 179.9285 179.992 0.007 -179.9736 0.7766 -0.0218 -179.2715 -179.984 -0.7348 0.0014 179.2505 -0.0259 179.9825 179.9877 -0.0039 0.002 -179.9913 179.9885 -0.0047 0.0203 -179.9864 -179.988 0.0052 -179.9123 -1.1391 0.0124 178.7856 179.9229 -0.0792 -0.0018 179.996 -0.021 179.7085 -178.8405 0.889 -0.0002 -179.975 -179.9981 0.0272 -179.9814 0.0192 0.2911 -179.7083 179.9921 -0.0085 -0.0334 179.9661 -60.6117 -179.6995 61.1832 119.4993 0.4115 -118.7057 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 264 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 44 44 44 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= 20910 NPrTT= 109465 LenC2= 15992 LenP2D= 49527. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 1.14D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 Using GEDIIS/GDIIS optimizer. local minimum Step number 56 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00104 0.00192 0.00241 0.00710 0.01212 0.01403 0.01483 0.01586 0.01641 0.01686 0.01753 0.01779 0.01865 0.01873 0.01938 0.02013 0.02115 0.02116 0.02121 0.02121 0.02133 0.02153 0.02157 0.02161 0.02166 0.02167 0.02188 0.02210 0.02227 0.02235 0.02329 0.02412 0.02517 0.02658 0.02861 0.04114 0.04168 0.04942 0.06616 0.07288 0.07450 0.14080 0.14810 0.15562 0.15824 0.15928 0.15990 0.16000 0.16002 0.16014 0.16018 0.16032 0.16088 0.16128 0.16165 0.16522 0.20132 0.21206 0.21973 0.22005 0.22633 0.22944 0.23489 0.23647 0.24124 0.24509 0.24779 0.24930 0.24959 0.25006 0.25023 0.25056 0.25273 0.25404 0.25587 0.27143 0.29599 0.31566 0.32238 0.33509 0.33796 0.34239 0.34437 0.34511 0.34602 0.34701 0.35198 0.35203 0.35208 0.35221 0.35257 0.35282 0.35294 0.35402 0.35494 0.39172 0.39975 0.40704 0.41909 0.42128 0.42444 0.42733 0.43136 0.44922 0.45186 0.45659 0.45730 0.45808 0.46054 0.46295 0.46368 0.46441 0.46926 0.47143 0.47663 0.48535 0.49400 0.51090 0.51952 0.52860 0.53404 0.66082 0.78905 0.82303 0.87101 0.93385 RFO step: Lambda=-4.22852489D-08. 1 2 3 0.00118276 0.00000230 0.00000000 0.00000136 0.00000003 0.00000003 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 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 2.66466 2.69205 2.63854 1.87549 2.44683 2.40821 2.69701 2.67786 2.35519 2.59076 1.92391 1.95300 2.74289 2.78386 2.71705 2.81571 2.68642 2.68533 2.80462 2.68174 2.83543 2.67886 2.71846 2.69418 2.62740 2.07188 2.65884 2.06759 2.66051 2.06820 2.68346 2.07001 2.07020 2.66614 2.66513 2.66889 2.06844 2.66083 2.06622 2.67783 2.05959 2.67202 2.06653 2.85538 2.08623 2.07711 2.08519 2.11296 1.92258 2.18338 2.07970 2.02495 2.17852 2.11129 2.10920 2.06269 2.10380 2.06576 2.11362 2.10670 2.09329 2.08319 2.12359 2.08643 2.07317 2.13033 2.08057 2.07229 2.15484 2.06941 2.05893 2.15224 2.08225 2.04870 2.09916 2.07402 2.11000 1.98274 2.17636 2.12308 2.09935 2.09452 2.08927 2.09718 2.06074 2.12526 2.10007 2.05681 2.12631 2.09375 2.09563 2.09381 2.09565 2.09453 2.09300 2.12444 2.03990 2.11513 2.09406 2.09900 2.09002 2.07912 2.08747 2.11659 2.07242 2.10471 2.10602 2.09222 2.11408 2.07688 2.19666 1.97313 2.11334 2.17256 1.89764 2.21298 1.92142 1.91175 1.92459 1.91472 1.87207 1.91900 2.86317 -0.32626 -0.95509 2.27808 3.13959 0.00059 0.05942 -3.09351 -0.00317 3.13506 -3.13658 0.00310 0.00028 3.13996 -0.00222 3.13643 3.13754 -0.00699 -3.14096 -0.00078 0.00241 -3.14059 3.14078 0.00109 -0.00258 3.14091 -3.13719 0.00406 0.00742 -3.13451 -3.13346 0.00548 0.00517 -3.13907 0.00014 -3.14130 -3.14116 0.00058 -3.14114 0.00183 0.00017 -3.14005 -0.00060 3.14103 3.14129 -0.00028 3.13822 -0.00305 -0.00353 3.13839 -0.00022 3.14125 3.14152 -0.00019 -0.03771 -3.13311 3.10207 0.00668 3.14102 0.00933 0.00204 -3.12965 -3.09843 0.03330 -0.00833 3.12340 0.00024 -3.14137 -3.14138 0.00019 -0.00013 3.14137 3.14159 -0.00009 0.00013 -3.14138 -3.14145 0.00023 -3.05854 0.06721 -0.01244 3.11331 3.05728 -0.07898 0.00675 -3.12951 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-0.00005 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00002 0.00002 -0.00009 -0.00003 0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00004 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00004 -0.00003 0.00001 -0.00003 0.00001 -0.00003 0.00002 0.00003 0.00000 0.00001 -0.00005 -0.00001 0.00007 0.00000 0.00003 -0.00005 0.00000 -0.00002 0.00002 -0.00003 -0.00001 0.00004 0.00003 0.00001 -0.00005 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00005 0.00005 0.00000 -0.00008 0.00007 0.00001 0.00010 -0.00009 0.00000 0.00000 0.00006 -0.00006 0.00000 -0.00002 0.00002 0.00000 -0.00004 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00012 0.00015 -0.00003 0.00004 -0.00005 0.00001 0.00001 -0.00005 0.00004 -0.00003 0.00014 -0.00011 -0.00003 0.00000 0.00003 -0.00006 0.00003 0.00004 0.00004 0.00001 -0.00004 0.00021 0.00000 -0.00017 0.00029 -0.00007 -0.00026 -0.00015 -0.00003 0.00014 0.00005 -0.00087 -0.00082 -0.00407 -0.00375 0.00023 0.00056 0.00022 0.00027 -0.00016 -0.00011 -0.00005 -0.00025 0.00001 -0.00018 -0.00043 -0.00049 -0.00049 -0.00055 0.00034 0.00029 0.00040 0.00035 0.00072 0.00067 0.00093 0.00088 0.00009 0.00004 -0.00011 -0.00016 0.00027 0.00011 0.00026 0.00010 0.00032 0.00038 0.00033 0.00039 -0.00011 -0.00011 -0.00012 -0.00012 -0.00084 -0.00079 -0.00068 -0.00063 0.00000 0.00006 -0.00016 -0.00010 -0.00019 -0.00030 -0.00015 -0.00026 -0.00006 -0.00004 -0.00001 0.00001 -0.00001 -0.00003 0.00012 0.00010 0.00003 0.00004 0.00003 0.00003 -0.00008 -0.00007 -0.00014 -0.00014 0.00006 0.00006 0.00006 0.00005 -0.00009 0.00012 0.00001 0.00022 0.00004 0.00003 -0.00004 -0.00005 0.00007 0.00002 -0.00014 -0.00019 -0.00001 -0.00002 0.00001 -0.00001 0.00023 -0.00012 0.00028 -0.00007 -0.00022 0.00009 -0.00021 0.00010 0.00492 0.00443 0.00486 0.00526 0.00477 0.00520 2.66455 2.69191 2.63854 1.87548 2.44689 2.40821 2.69713 2.67781 2.35520 2.59076 1.92391 1.95302 2.74287 2.78388 2.71707 2.81562 2.68640 2.68533 2.80461 2.68175 2.83544 2.67887 2.71846 2.69414 2.62743 2.07188 2.65883 2.06759 2.66049 2.06820 2.68346 2.07001 2.07020 2.66612 2.66518 2.66886 2.06845 2.66081 2.06623 2.67780 2.05961 2.67205 2.06653 2.85539 2.08618 2.07710 2.08526 2.11296 1.92261 2.18333 2.07970 2.02494 2.17853 2.11126 2.10920 2.06273 2.10384 2.06577 2.11357 2.10669 2.09329 2.08320 2.12358 2.08643 2.07318 2.13033 2.08055 2.07230 2.15485 2.06940 2.05892 2.15219 2.08230 2.04870 2.09908 2.07409 2.11001 1.98283 2.17627 2.12307 2.09935 2.09458 2.08921 2.09718 2.06072 2.12528 2.10007 2.05677 2.12634 2.09375 2.09563 2.09380 2.09565 2.09453 2.09300 2.12432 2.04005 2.11510 2.09410 2.09895 2.09003 2.07913 2.08742 2.11663 2.07239 2.10485 2.10591 2.09220 2.11408 2.07691 2.19660 1.97315 2.11338 2.17259 1.89765 2.21294 1.92162 1.91175 1.92442 1.91501 1.87200 1.91874 2.86302 -0.32629 -0.95495 2.27813 3.13872 -0.00023 0.05535 -3.09726 -0.00294 3.13563 -3.13636 0.00337 0.00012 3.13985 -0.00227 3.13618 3.13756 -0.00717 -3.14139 -0.00127 0.00192 -3.14115 3.14112 0.00138 -0.00219 3.14126 -3.13647 0.00474 0.00835 -3.13363 -3.13337 0.00552 0.00506 -3.13923 0.00041 -3.14119 -3.14090 0.00068 -3.14082 0.00221 0.00050 -3.13966 -0.00071 3.14092 3.14116 -0.00040 3.13738 -0.00385 -0.00421 3.13776 -0.00022 3.14131 3.14136 -0.00029 -0.03791 -3.13341 3.10193 0.00642 3.14097 0.00929 0.00204 -3.12964 -3.09844 0.03327 -0.00821 3.12350 0.00027 -3.14133 -3.14136 0.00023 -0.00021 3.14130 3.14144 -0.00023 0.00019 -3.14133 -3.14139 0.00028 -3.05863 0.06733 -0.01243 3.11353 3.05732 -0.07895 0.00670 -3.12957 0.00716 3.14027 -3.11888 0.01423 0.00407 -3.13971 3.14025 -0.00353 3.13331 0.00356 0.00020 -3.12955 -3.14041 -0.00924 0.00333 3.13449 -1.06731 3.10857 0.99486 2.07117 -0.03614 -2.14985 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000008 0.009469 0.001183 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.383947e-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 1 1 2 2 3 4 5 5 6 7 7 7 8 8 8 9 9 10 10 10 11 11 13 15 16 17 18 18 19 19 20 20 21 22 22 23 23 24 24 25 25 26 26 28 29 29 29 16 22 15 37 12 14 27 28 28 13 35 36 9 12 13 14 15 11 12 18 14 19 16 17 17 30 20 31 21 32 21 33 34 23 24 25 38 26 39 27 40 27 41 29 42 43 44 1.4101 1.4246 1.3963 0.9925 1.2948 1.2744 1.4272 1.4171 1.2463 1.371 1.0181 1.0335 1.4515 1.4732 1.4378 1.49 1.4216 1.421 1.4841 1.4191 1.5004 1.4176 1.4385 1.4257 1.3904 1.0964 1.407 1.0941 1.4079 1.0944 1.42 1.0954 1.0955 1.4109 1.4103 1.4123 1.0946 1.4081 1.0934 1.417 1.0899 1.414 1.0936 1.511 1.104 1.0992 1.1034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 16 15 27 13 13 35 9 9 12 8 8 14 11 11 12 10 10 14 3 3 8 7 7 8 4 4 9 2 2 9 1 1 13 15 15 16 10 10 20 11 11 21 18 18 21 19 19 20 1 1 23 22 22 25 22 22 26 23 23 27 24 24 27 5 5 25 5 5 6 28 28 28 42 42 43 1 2 5 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 29 29 29 22 37 28 35 36 36 12 13 13 14 15 15 12 18 18 14 19 19 8 10 10 8 16 16 9 11 11 9 17 17 13 17 17 16 30 30 20 31 31 21 32 32 21 33 33 20 34 34 23 24 24 25 38 38 26 39 39 27 40 40 27 41 41 25 26 26 6 29 29 42 43 44 43 44 44 121.0638 110.1559 125.0982 119.1582 116.0214 124.8198 120.9679 120.8485 118.1834 120.5389 118.3593 121.1016 120.7053 119.9369 119.3578 121.6726 119.5435 118.7839 122.059 119.2077 118.7333 123.4632 118.5686 117.9682 123.3144 119.304 117.3816 120.273 118.8326 120.8943 113.6025 124.6961 121.6433 120.284 120.0073 119.7063 120.1595 118.0718 121.7687 120.325 117.8466 121.8284 119.963 120.0707 119.9663 120.0721 120.0078 119.9201 121.7212 116.8776 121.188 119.9807 120.2636 119.7495 119.1246 119.6032 121.2715 118.7411 120.591 120.6662 119.8756 121.128 118.9963 125.8593 113.0518 121.0857 124.4785 108.7266 126.7946 110.089 109.535 110.2707 109.7054 107.2616 109.9507 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 22 16 16 37 37 28 28 27 27 35 35 36 36 12 12 13 13 9 9 13 13 9 9 12 12 8 8 15 15 8 8 14 14 12 12 18 18 11 11 18 18 11 11 12 12 10 10 19 19 10 10 14 14 7 7 8 8 2 2 9 9 1 1 13 13 10 10 31 31 11 11 32 32 18 18 33 33 1 1 24 24 1 1 23 23 22 22 38 38 22 22 39 39 23 23 40 40 24 24 41 41 5 5 5 6 6 1 1 1 1 2 2 5 5 5 5 7 7 7 7 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 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 28 28 16 16 22 22 15 15 27 27 28 28 13 13 13 13 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 11 11 11 11 12 12 12 12 18 18 18 18 14 14 14 14 19 19 19 19 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 29 29 29 29 29 13 17 23 24 9 17 25 26 6 29 8 16 8 16 14 15 14 15 3 10 3 10 7 16 7 16 4 11 4 11 2 17 2 17 14 19 14 19 3 8 3 8 20 31 20 31 4 9 4 9 21 32 21 32 1 17 1 17 16 30 16 30 15 30 15 30 21 33 21 33 20 34 20 34 19 34 19 34 25 38 25 38 26 39 26 39 27 40 27 40 27 41 27 41 5 26 5 26 5 25 5 25 42 43 44 42 43 164.0476 -18.693 -54.7227 130.5243 179.885 0.0337 3.4048 -177.2451 -0.1815 179.6259 -179.7128 0.1776 0.0161 179.9065 -0.1274 179.7041 179.7681 -0.4004 -179.9635 -0.0446 0.1383 -179.9428 179.9536 0.0625 -0.1481 179.9609 -179.7478 0.2327 0.4253 -179.5942 -179.5341 0.3141 0.2965 -179.8554 0.0079 -179.9833 -179.9754 0.0334 -179.9739 0.1048 0.0095 -179.9118 -0.0341 179.9676 179.9824 -0.0159 179.8065 -0.1748 -0.2023 179.8164 -0.0126 179.9804 179.996 -0.011 -2.1607 -179.514 177.7358 0.3825 179.9675 0.5344 0.1171 -179.3159 -177.527 1.9078 -0.4771 178.9577 0.0138 -179.9871 -179.988 0.0111 -0.0077 179.9874 179.9996 -0.0053 0.0072 -179.988 -179.9919 0.0129 -175.2412 3.8511 -0.7128 178.3796 175.1695 -4.5251 0.3866 -179.308 0.4062 179.9232 -178.6908 0.8261 0.2336 -179.891 179.9229 -0.2017 179.5124 0.2106 -0.0042 -179.306 -179.9196 -0.5346 0.2024 179.5874 -61.4342 177.8541 56.7231 118.3675 -2.3442 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 374.2384999999997 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0.51613 0.94595 0.80439 0.90746 0.13651 0.21347 0.06504 1.17431 0.81407 0.75035 0.53137 0.91069 0.80316 0.93869 0.02751 0.22891 0.19305 1.17434 0.81403 0.75298 0.53448 0.90925 0.78948 0.93817 0.03804 0.21559 0.18214 1.17434 0.81406 0.75380 0.52650 0.94107 0.78981 0.90661 0.15022 0.20281 0.06624 1.17430 0.81399 0.77174 0.28727 0.81772 0.85252 0.91994 -0.08213 0.16205 -0.10865 1.17465 0.81402 0.81300 0.22516 0.88190 0.78749 0.77417 0.08486 0.09054 0.12921 1.17413 0.81430 0.72882 0.70508 0.88110 0.95490 0.92863 0.15605 0.21049 0.19742 0.51420 0.23234 0.51491 0.19604 0.51402 0.19335 0.52006 0.23895 0.51996 0.23843 0.49505 0.18391 0.47630 0.15093 0.49463 0.14602 0.51522 0.21417 0.51444 0.21825 0.51544 0.23311 0.51549 0.23297 0.50706 0.24324 0.50758 0.24131 0.50695 0.24239 4.3742 1.9089 1.0002 4.8762 -126.9506 -175.7900 -156.6374 -4.1819 -5.8361 -3.5323 26.1753 -22.6640 -3.5114 -4.1819 -5.8361 -3.5323 51.3940 47.9308 -11.6382 6.7665 -45.3861 81.6215 39.9579 -11.7192 3.9980 -10.6681 -13994.5663 -2343.9442 -1134.7903 -176.5933 -152.0456 30.1687 -10.7462 29.7503 11.7268 -3392.4334 -2896.4335 -577.1619 -228.2871 -40.8302 -57.2453 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 374.2384999999997 AuxInfo=1/0/N:29,21,20,19,18,25,26,23,24,17,28,27,22,11,10,15,16,9,8,13,14,12,7,6,2,4,3,5,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1,26.1,27.1/rA:44OOO1O1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;s8;;s10;s3s8s10;s7s8;s4s9s11;s2s9;s1s13;s15s16;s10;s11;s18;s19s20;s1;s22;s22;s23;s24;s5s25s26;s5s6;s28;s17;s18;s19;s20;s21;s7;s7;s2;s23;s24;s25;s26;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.909263 0.000000 5.060952 6.145116 0.000000 6.556844 2.643007 5.534345 0.000000 5.637796 8.104628 10.633051 10.604178 0.000000 6.647272 8.218639 11.247834 10.651867 2.358162 0.000000 2.660613 5.629002 2.585321 6.181303 8.217147 9.050194 0.000000 3.705386 3.753613 2.423146 3.732239 8.985763 9.487243 2.473998 0.000000 4.262940 2.443710 3.733227 2.435145 8.961862 9.291412 3.787266 1.451473 0.000000 6.212541 5.218554 2.398889 3.691079 11.506676 11.869502 4.376862 2.544599 2.934049 0.000000 6.557431 4.392488 3.688679 2.397308 11.495285 11.723239 5.216779 2.918776 2.554975 1.421013 0.000000 4.880267 4.987750 1.294807 4.240268 10.327611 10.826780 2.893667 1.473156 2.545087 1.484141 2.525023 0.000000 2.383712 4.259941 2.844582 4.944784 7.885675 8.572051 1.370970 1.437803 2.512824 3.848456 4.356035 2.497642 0.000000 5.752569 2.896002 4.261183 1.274367 10.304507 10.492132 5.027949 2.554359 1.490010 2.551399 1.500443 2.966677 3.875159 0.000000 3.767138 1.396253 4.890014 2.928244 7.805515 8.115035 4.233791 2.467374 1.421595 4.355305 3.872226 3.826579 2.864053 2.535625 0.000000 1.410075 3.703485 4.281202 5.156033 6.560890 7.284322 2.415624 2.465103 2.856832 5.009701 5.212439 3.806054 1.438548 4.346833 2.442326 0.000000 2.480597 2.429428 5.106289 4.352448 6.515167 7.028053 3.697792 2.843595 2.476866 5.214315 5.030967 4.316406 2.470051 3.846024 1.425700 1.390361 0.000000 7.386499 6.612231 2.813738 4.856054 12.792920 13.166782 5.250982 3.838608 4.353128 1.419113 2.458839 2.506332 5.003698 3.846152 5.774260 6.277417 6.596873 0.000000 7.959381 5.284866 4.851335 2.809821 12.775041 12.905909 6.604517 4.336361 3.848244 2.452631 1.417592 3.818220 5.773598 2.511821 5.043903 6.599122 6.308564 2.828209 0.000000 8.645156 7.226678 4.220467 5.066428 13.942524 14.218507 6.623733 4.994030 5.209996 2.449456 2.835191 3.800475 6.267955 4.335326 6.607928 7.459122 7.606072 1.406997 2.449932 0.000000 8.896326 6.655002 5.064469 4.217515 13.933893 14.097524 7.205831 5.193968 5.005887 2.829193 2.450932 4.313254 6.591398 3.811837 6.300062 7.596767 7.481753 2.447825 1.407879 1.420024 0.000000 1.424570 5.247009 6.442822 7.296067 4.219537 5.299274 4.049205 4.916301 5.205014 7.455062 7.649743 6.188193 3.704660 6.671636 4.381381 2.467936 2.962525 8.685548 9.018127 9.901300 10.049035 0.000000 2.476578 5.211030 7.037165 7.358775 3.785999 4.260714 4.816428 5.376959 5.474630 7.847822 7.918813 6.680616 4.335677 6.858884 4.539693 3.098367 3.243315 9.109189 9.232756 10.261212 10.316084 1.410858 0.000000 2.415576 6.197468 7.416979 8.345772 3.684195 5.341272 4.947425 6.001331 6.298257 8.528238 8.741249 7.238519 4.756706 7.755791 5.430279 3.577530 4.017903 9.735757 10.106811 10.967454 11.134278 1.410328 2.457711 0.000000 3.759159 6.132054 8.447828 8.457755 2.532658 2.890250 6.190341 6.758406 6.747429 9.220703 9.218647 8.082834 5.739658 8.082542 5.686202 4.461347 4.431974 10.498285 10.496999 11.625782 11.624787 2.444700 1.412313 2.847027 0.000000 3.707857 6.989709 8.760304 9.329071 2.369930 4.328047 6.283904 7.260128 7.428481 9.802600 9.931802 8.544637 6.056995 8.854813 6.417508 4.799332 5.022511 11.042350 11.272047 12.250556 12.354727 2.429953 2.826357 1.408052 2.465034 0.000000 4.220085 6.952287 9.207253 9.371315 1.427198 2.946550 6.804031 7.576781 7.614415 10.103101 10.137211 8.906837 6.459871 8.991440 6.518358 5.146347 5.183908 11.378472 11.441073 12.542682 12.570832 2.798808 2.434609 2.442411 1.417047 1.413970 0.000000 6.649742 8.621750 11.501903 11.129425 1.417062 1.246312 9.171935 9.783354 9.655265 12.249426 12.156336 11.136700 8.769591 10.924830 8.460698 7.444556 7.270365 13.550121 13.384830 14.650603 14.573728 5.236928 4.477955 4.948599 3.072866 3.723705 2.524019 0.000000 7.979467 9.961804 12.914949 12.516443 2.380346 2.468251 10.533127 11.210878 11.077058 13.696726 13.596931 12.570427 10.171028 12.344861 9.854067 8.834434 8.658826 15.001607 14.822518 16.108836 16.025003 6.557627 5.928456 6.057470 4.541268 4.707356 3.763867 1.510999 0.000000 2.744376 2.661495 6.178456 5.022469 5.657383 6.174525 4.570123 3.939916 3.466571 6.285216 6.010227 5.412647 3.459232 4.724240 2.190471 2.155459 1.096391 7.677526 7.227701 8.653252 8.456019 2.673772 2.788065 3.571837 3.736027 4.348865 4.406999 6.379106 7.731288 0.000000 7.412498 7.332690 2.449232 5.811040 12.932820 13.394977 5.031075 4.146431 4.957962 2.161552 3.436887 2.681753 5.076993 4.710765 6.351512 6.454976 6.987017 1.094124 3.921946 2.190375 3.451922 8.766857 9.261677 9.775630 10.668274 11.112445 11.507993 13.737274 15.178831 8.082827 0.000000 8.399111 5.076297 5.805279 2.439961 12.902005 12.937489 7.333258 4.941114 4.152501 3.430987 2.157956 4.680860 6.363767 2.673943 5.131852 7.001492 6.498270 3.922275 1.094442 3.454271 2.192062 9.343978 9.476780 10.422619 10.666623 11.514710 11.618110 13.447409 14.864106 7.310959 5.015718 0.000000 9.557599 8.321940 4.875683 6.136908 14.926550 15.215879 7.392980 5.967467 6.278937 3.442854 3.930585 4.678321 7.174342 5.430659 7.684923 8.424591 8.645891 2.173490 3.440982 1.095400 2.184097 10.846729 11.228975 11.899200 12.605208 13.202474 13.518504 15.646940 17.107955 9.704587 2.531976 4.362442 0.000000 9.957655 7.430566 6.135703 4.869710 14.912759 15.015797 8.301303 6.262652 5.978179 3.924694 3.443224 5.408739 7.670680 4.684634 7.213154 8.639973 8.452121 3.438981 2.173695 2.183684 1.095502 11.085057 11.318088 12.170785 12.604065 13.373647 13.565182 15.519840 16.968517 9.392226 4.360173 2.533013 2.513594 0.000000 2.252647 6.151654 3.532415 7.010161 7.581034 8.554243 1.018089 3.381806 4.580399 5.394397 6.202316 3.911577 2.067890 5.911302 4.785118 2.582213 3.968736 6.252515 7.599808 7.632564 8.223095 3.540076 4.413113 4.298544 5.709158 5.610354 6.199347 8.589246 9.901417 4.659187 5.979888 8.298483 8.381760 9.318513 0.000000 3.693899 6.191184 1.765383 6.326087 9.235480 10.025371 1.033482 2.631140 4.072273 3.915835 4.978045 2.476511 2.047151 5.093347 4.806590 3.334216 4.511416 4.562642 6.294698 5.965178 6.709631 5.080428 5.805210 5.960943 7.184056 7.302094 7.825230 10.176094 11.543153 5.461774 4.189548 7.135042 6.640980 7.798069 1.818288 0.000000 4.837574 0.992467 6.861869 3.602458 7.351395 7.451832 6.014110 4.439518 3.269492 6.136423 5.371448 5.774912 4.679520 3.879891 1.972180 3.831941 2.446439 7.543088 6.276435 8.202414 7.647435 4.908243 4.781681 5.757311 5.530778 6.393643 6.284348 7.828039 9.125026 2.242838 8.218421 6.042047 9.297022 8.418495 6.394716 6.695692 0.000000 2.725520 4.816677 6.568702 6.771859 4.694789 4.721980 4.589382 4.895739 4.955026 7.245097 7.288797 6.153996 4.013752 6.267038 4.125705 2.945773 3.028584 8.492172 8.568264 9.602389 9.635839 2.178344 1.094571 3.446897 2.174137 3.920722 3.429371 5.177412 6.674456 2.799506 8.680333 8.812563 10.566184 10.620423 4.356751 5.499829 4.511752 0.000000 2.615585 6.546999 7.258775 8.541453 4.555213 6.377933 4.820065 6.028949 6.440370 8.481765 8.778608 7.169713 4.769814 7.885331 5.702640 3.771107 4.355387 9.629428 10.147001 10.880901 11.114119 2.169806 3.441408 1.093397 3.940227 2.185516 3.442439 5.891368 6.883081 4.064009 9.612946 10.515289 11.777910 12.157674 4.142808 5.777917 6.190254 4.339602 0.000000 4.649881 6.456510 9.054645 8.756670 2.817518 2.214112 6.924398 7.330908 7.221914 9.701850 9.627144 8.640559 6.421651 8.468669 6.148126 5.192416 5.033449 10.978469 10.849154 12.053309 11.993977 3.436027 2.179259 3.936891 1.089889 3.452762 2.184331 2.818706 4.326435 4.331916 11.188886 10.963520 13.036445 12.939710 6.504589 7.880260 5.830587 2.510167 5.030090 0.000000 4.595961 7.854792 9.587135 10.212782 2.528215 4.796351 7.094249 8.152963 8.334639 10.681446 10.824654 9.413124 6.937334 9.752400 7.322245 5.717417 5.945600 11.904561 12.161582 13.120673 13.238082 3.431500 3.919624 2.184141 3.445068 1.093558 2.166631 3.942353 4.599032 5.254668 11.950105 12.401102 14.062542 14.256429 6.374153 8.092821 7.228572 5.013975 2.540947 4.342089 0.000000 8.187417 9.925484 13.178578 12.533705 2.654260 3.163290 10.809887 11.385994 11.178436 13.877672 13.718866 12.781589 10.381642 12.421190 9.902153 9.000537 8.734257 15.210747 14.923955 16.293908 16.159821 6.770095 6.275300 6.142361 4.944121 4.773588 4.021374 2.155885 1.103987 7.748717 15.426550 14.922073 17.312017 17.088586 10.203273 11.836072 9.043834 7.086239 6.882887 4.859340 4.517171 0.000000 8.792874 10.504215 13.631686 13.038854 3.331336 2.625617 11.305998 11.895172 11.705331 14.338378 14.191735 13.254602 10.907210 12.923441 10.472142 9.578459 9.340598 15.646810 15.381158 16.721214 16.596632 7.378319 6.600186 7.006817 5.188488 5.697489 4.630167 2.145221 1.099160 8.408684 15.851287 15.383865 17.724730 17.516746 10.705879 12.304884 9.656780 7.228589 7.882579 4.761913 5.667589 1.801459 0.000000 8.145950 10.615228 13.106488 13.137288 2.619607 3.189901 10.645440 11.552498 11.546977 14.064808 14.067700 12.865555 10.420318 12.874702 10.385134 9.135409 9.116207 15.331026 15.339012 16.493431 16.496783 6.749872 6.248629 6.124696 4.915260 4.753492 3.995771 2.157769 1.103433 8.247849 15.433618 15.448251 17.465460 17.471559 9.931787 11.641536 9.818854 7.052814 6.867527 4.824739 4.500103 1.777443 1.803717 0.000000 0.4836839 0.0593843 0.0547884 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= 296 297 297 297 297 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 20910 NPrTT= 109465 LenC2= 15421 LenP2D= 47662. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 1.26D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 291 291 291 291 291 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1351.23359287228 -1351.28836091959 -0.054768047316 -1350.84118876694 0.447172152650 -1351.47189040523 -0.630701638286 -1351.55235367072 -0.080463265491 -1351.60067359407 -0.048319923346 -1351.71368728830 -0.113013694232 -1351.73236845575 -0.018681167453 -1351.73497720096 -0.002608745204 -1351.73539381429 -0.000416613331 -1351.73541884177 -0.000025027487 -1351.73541597127 0.000002870503 -1351.73534986703 0.000066104241 -1351.73536518793 -0.000015320903 -1351.73535244115 0.000012746780 -1351.73536664681 -0.000014205654 -1351.73536725431 -0.000000607503 -1351.73536726054 -0.000000006226 -1351.73536726078 -0.000000000245 -1351.73536726081 -0.000000000025 -1351.73536726077 0.000000000037 -1351.73536726 21 1.347525395195e+03 -8.240583072240e+03 3.000217634624e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 329678 IEndB= 329678 NGot= 939524096 MDV= 939313779 LenX= 939313779 LenY= 939210938 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. 1.72092812e+00 7.51007449e-01 3.93528550e-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 8 8 8 8 8 8 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 0.002230795 0.037034555 -0.017926969 -0.018093447 -0.022378161 -0.000044269 0.000064249 0.081403138 0.023998868 -0.003425128 -0.068192590 -0.018688993 0.031894262 -0.010808372 0.016175317 -0.025144315 -0.012197514 -0.016941222 0.010305283 -0.021468450 -0.008587979 -0.014216367 0.009960380 0.007183697 -0.014000546 -0.022071004 -0.000821971 0.003888458 0.004700882 -0.000199557 0.001622386 -0.002826047 -0.001454383 0.001946311 -0.061134933 -0.018712888 -0.000103834 0.066395632 0.016950214 0.003077701 0.041247661 0.011034800 0.007623107 0.003266153 -0.001795487 -0.004641736 -0.037561058 -0.008072858 0.004394712 0.012676319 0.000383873 -0.007719375 0.008891786 0.005666255 -0.007073931 -0.009885411 -0.000121185 -0.005749287 0.009930698 0.005160623 -0.005853161 -0.010894436 -0.000905984 -0.000392511 -0.002226869 -0.000005376 0.001259528 -0.004489507 0.022007098 0.009977058 0.004332389 -0.013843346 -0.002671122 -0.001297681 0.009490539 0.008151330 0.002430739 -0.005830000 -0.033919085 0.018881905 -0.016660424 0.031718209 -0.005895083 0.017526438 0.000555182 -0.004121382 -0.000698242 0.006484517 -0.000392346 -0.001810364 0.005449130 0.005346241 -0.000583952 0.005870004 -0.004119289 -0.003508841 -0.004966114 0.002876949 0.002764269 -0.004969419 -0.003861684 0.000786493 0.006764802 -0.000728982 -0.004051867 -0.012566236 -0.002621983 0.003918652 0.014807997 -0.006001923 -0.007215413 -0.006754913 0.000463207 -0.000041007 -0.002476532 0.001817017 -0.004994709 0.001666336 -0.001944190 0.005228743 0.005498244 -0.000945984 -0.001594437 0.006131303 0.005693551 0.001497348 -0.000071490 -0.004068100 -0.000726984 0.003427643 0.004783777 0.006065480 0.081403138 0.016790871 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1351.77690741369 -1351.77695521628 -0.000047802588 -1351.77695493053 0.000000285752 -1351.77695543146 -0.000000500926 -1351.77695562080 -0.000000189346 -1351.77695564939 -0.000000028589 -1351.77695565192 -0.000000002527 -1351.77695565208 -0.000000000158 -1351.77695565205 0.000000000029 -1351.77695565215 -0.000000000100 -1351.77695565 10 1.345457691042e+03 -8.078315269488e+03 2.920333395560e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 329678 IEndB= 329678 NGot= 939524096 MDV= 939313779 LenX= 939313779 LenY= 939210938 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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-0.00019 -0.00019 0.00000 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 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 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 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 H 1S|2S|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 1.13224 0.85945 0.93486 0.91266 0.96914 1.17561 1.31137 0.17660 0.38087 0.47658 1.13236 0.85933 0.95748 0.89774 1.11543 1.04144 1.28345 0.29075 0.28702 0.49739 1.13249 0.85924 0.96422 0.88698 1.32998 1.03385 1.01258 0.46383 0.22926 0.39162 1.13255 0.85912 0.97829 0.86655 1.35243 1.04332 0.96191 0.42030 0.21596 0.34822 1.13234 0.85934 0.94754 0.89226 1.05708 1.17721 1.20315 0.25524 0.37320 0.38401 1.13254 0.85915 0.97814 0.85725 1.25681 1.07073 1.04950 0.37484 0.35450 0.28958 1.15909 0.83126 0.82122 0.76959 1.03843 0.96381 1.14085 0.23766 0.18982 0.49536 1.17424 0.81381 0.73771 0.50193 0.89271 0.89956 0.84067 -0.07848 -0.25940 0.24273 1.17427 0.81377 0.74019 0.51794 0.89860 0.89710 0.82870 -0.02758 -0.28132 0.22278 1.17433 0.81370 0.75163 0.48706 0.91450 0.91632 0.78388 -0.04840 -0.27321 0.20929 1.17436 0.81369 0.75213 0.50078 0.91838 0.91336 0.77324 -0.03867 -0.26918 0.20683 1.17453 0.81363 0.78018 0.38364 0.94013 0.84573 0.71145 0.21857 0.07158 0.18609 1.17434 0.81382 0.75970 0.38583 0.93443 0.85545 0.79387 0.04481 0.00906 0.17741 1.17453 0.81365 0.78010 0.38981 0.92446 0.85795 0.71415 0.29884 0.07782 0.18729 1.17441 0.81382 0.76685 0.37718 0.95468 0.77007 0.80854 0.01171 0.01940 0.17797 1.17438 0.81386 0.76994 0.31362 0.79508 0.90442 0.84875 -0.05707 0.04936 0.18089 1.17424 0.81403 0.73856 0.55951 0.92577 0.91022 0.82969 0.14367 0.19676 0.27726 1.17438 0.81397 0.75525 0.55768 0.91140 0.95892 0.73992 0.04071 0.21024 0.21831 1.17438 0.81396 0.75525 0.56246 0.91087 0.96095 0.73863 0.04581 0.20673 0.21428 1.17442 0.81411 0.75619 0.53768 0.93856 0.91356 0.74902 0.11630 -0.00392 0.23646 1.17443 0.81411 0.75682 0.53864 0.94003 0.91378 0.74557 0.11885 -0.00396 0.23060 1.17443 0.81401 0.77115 0.33215 0.76009 0.85799 0.91848 -0.05354 0.12085 -0.04086 1.17434 0.81406 0.74948 0.55073 0.92737 0.82855 0.87192 0.10132 0.18298 0.14829 1.17436 0.81410 0.75180 0.55081 0.90407 0.83979 0.88045 0.04207 0.22303 0.17949 1.17435 0.81408 0.75137 0.55114 0.89295 0.84040 0.89125 -0.00517 0.21487 0.17286 1.17436 0.81409 0.75187 0.55729 0.92795 0.82053 0.87389 0.11227 0.17869 0.15830 1.17446 0.81404 0.77303 0.32455 0.74486 0.86192 0.92176 -0.04367 0.08737 -0.01511 1.17472 0.81401 0.81448 0.24121 0.90114 0.73778 0.77425 0.04625 0.13030 0.10423 1.17416 0.81432 0.72735 0.71890 0.85102 0.94832 0.94793 0.13568 0.21445 0.21481 0.50934 0.22987 0.51039 0.20015 0.50939 0.19893 0.51555 0.24908 0.51546 0.24902 0.48833 0.17718 0.45871 0.15315 0.48540 0.15775 0.51095 0.21429 0.51049 0.22332 0.50468 0.18643 0.51037 0.22617 0.50195 0.24353 0.50462 0.24512 0.50215 0.24294 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 O O O O O O 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 -0.329371 -0.362393 -0.304048 -0.178644 -0.281370 -0.223022 -0.647079 0.234522 0.215572 0.270898 0.255095 -0.125527 0.051269 -0.218605 0.125363 0.206765 -0.569708 -0.380778 -0.383330 -0.232396 -0.228847 0.345246 -0.349054 -0.359976 -0.298097 -0.369273 0.356781 0.261642 -0.746959 0.260799 0.289460 0.291684 0.235370 0.235520 0.334495 0.388143 0.356852 0.274759 0.266189 0.308893 0.263456 0.254527 0.250263 0.254916 0.00000 2.53079387e+00 7.61457761e-01 -4.61922563e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.4326 1.9354 -1.1741 6.8193 -121.0805 -173.1936 -169.5955 -5.0180 -12.3229 0.4082 33.5427 -18.5704 -14.9723 -5.0180 -12.3229 0.4082 162.1128 52.1000 -72.9737 50.0530 -1.8502 -47.4798 3.9305 15.3357 -30.3215 19.2599 -15882.9736 -2300.7068 -649.4823 93.7265 -662.8775 258.2335 21.4893 -435.8504 11.7839 -4054.5333 -3928.8591 -503.1295 93.6988 -227.9158 179.7580 0 -1351.7769557 5.171E-9 1.526E-5 24.9381445,-13.8066184,-11.1315261,-3.7307516,-9.161781,0.3034676 C01 [X(C22H15N1O6)] 2.5307939 0.7614578 -0.4619226 @ -0.000000591 -0.000010102 0.000011508 -0.000004567 -0.000016354 0.000010677 -0.000000260 0.000030666 0.000012081 0.000009076 -0.000011603 -0.000003245 0.000013008 -0.000042496 0.000027824 -0.000006481 0.000003702 0.000052139 0.000009653 0.000003637 -0.000014585 -0.000005463 0.000008996 0.000012489 -0.000000244 -0.000022860 -0.000003587 0.000005990 0.000004483 0.000016607 0.000003808 0.000010180 -0.000008309 -0.000001850 -0.000034199 -0.000057432 -0.000008071 0.000005094 -0.000004371 0.000014396 0.000011516 0.000031306 -0.000010111 0.000026814 0.000001264 0.000021513 -0.000007538 -0.000009238 -0.000000718 -0.000009226 0.000015368 -0.000012153 0.000004178 0.000000195 -0.000012338 0.000000356 0.000001225 0.000003506 0.000003978 -0.000002213 0.000005532 0.000000520 0.000002759 -0.000010863 -0.000003582 -0.000014817 0.000016481 0.000012350 -0.000000393 0.000018152 0.000004819 -0.000003200 -0.000016981 -0.000005404 0.000023861 0.000002638 0.000000450 -0.000007684 -0.000015118 -0.000004014 -0.000012405 -0.000011093 0.000041139 -0.000080746 -0.000002548 -0.000038239 -0.000003308 -0.000006942 0.000000241 0.000000830 0.000003744 0.000002437 -0.000004129 0.000001937 0.000001402 0.000005249 -0.000000043 0.000003367 -0.000002153 -0.000000574 0.000003145 0.000002288 0.000001819 -0.000000923 -0.000003880 -0.000005686 -0.000000120 0.000001282 -0.000005725 -0.000000104 -0.000003121 -0.000004639 0.000004686 0.000000620 -0.000001252 -0.000003378 -0.000003379 0.000002557 -0.000004290 -0.000003350 0.000002265 -0.000005560 -0.000001746 0.000002443 0.000022165 0.000000638 -0.000003496 0.000002703 0.000002326 0.000009290 0.000006969 0.000014754 374.2384999999997 AuxInfo=1/0/N:29,21,20,19,18,25,26,23,24,17,28,27,22,11,10,15,16,9,8,13,14,12,7,6,2,4,3,5,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1,26.1,27.1/rA:44OOO1O1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;s8;;s10;s3s8s10;s7s8;s4s9s11;s2s9;s1s13;s15s16;s10;s11;s18;s19s20;s1;s22;s22;s23;s24;s5s25s26;s5s6;s28;s17;s18;s19;s20;s21;s7;s7;s2;s23;s24;s25;s26;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000088395 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C22H15NO6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 374.2384999999997 0 1 AuxInfo=1/0/N:29,21,20,19,18,25,26,23,24,17,28,27,22,11,10,15,16,9,8,13,14,12,7,6,2,4,3,5,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1,26.1,27.1/rA:44OOO1O1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;s8;;s10;s3s8s10;s7s8;s4s9s11;s2s9;s1s13;s15s16;s10;s11;s18;s19s20;s1;s22;s22;s23;s24;s5s25s26;s5s6;s28;s17;s18;s19;s20;s21;s7;s7;s2;s23;s24;s25;s26;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27951.inp" -scrdir="/scratch/" chk=000088395-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 000088395 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 16 16 16 16 16 16 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 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 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 (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| 0.000107 0.000024 0.081867 0.020393 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.447483e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2460.7471855785 320 756 320 101 101 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 44 44 44 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 0 374.2384999999997 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1.417062 1.246313 9.171935 9.783354 9.655266 12.249427 12.156337 11.136701 8.769591 10.924831 8.460698 7.444557 7.270365 13.550122 13.384830 14.650603 14.573729 5.236929 4.477955 4.948599 3.072866 3.723704 2.524019 0.000000 7.979467 9.961803 12.914950 12.516443 2.380346 2.468251 10.533126 11.210877 11.077058 13.696726 13.596932 12.570427 10.171028 12.344861 9.854067 8.834434 8.658825 15.001607 14.822518 16.108836 16.025002 6.557628 5.928455 6.057470 4.541267 4.707356 3.763868 1.510998 0.000000 2.744376 2.661495 6.178457 5.022469 5.657383 6.174524 4.570122 3.939915 3.466571 6.285215 6.010227 5.412647 3.459231 4.724240 2.190471 2.155459 1.096390 7.677527 7.227701 8.653252 8.456019 2.673772 2.788065 3.571836 3.736028 4.348865 4.406999 6.379106 7.731288 0.000000 7.412497 7.332690 2.449231 5.811039 12.932820 13.394977 5.031075 4.146431 4.957961 2.161552 3.436887 2.681752 5.076993 4.710764 6.351511 6.454976 6.987018 1.094123 3.921946 2.190374 3.451922 8.766857 9.261678 9.775630 10.668274 11.112445 11.507992 13.737274 15.178830 8.082826 0.000000 8.399111 5.076297 5.805279 2.439961 12.902004 12.937489 7.333258 4.941113 4.152501 3.430987 2.157955 4.680860 6.363767 2.673943 5.131852 7.001491 6.498270 3.922275 1.094442 3.454272 2.192062 9.343977 9.476780 10.422618 10.666623 11.514710 11.618109 13.447409 14.864105 7.310959 5.015717 0.000000 9.557598 8.321940 4.875682 6.136907 14.926549 15.215879 7.392980 5.967467 6.278936 3.442854 3.930585 4.678321 7.174342 5.430658 7.684923 8.424590 8.645892 2.173489 3.440981 1.095399 2.184097 10.846729 11.228975 11.899199 12.605208 13.202474 13.518504 15.646940 17.107954 9.704586 2.531976 4.362442 0.000000 9.957655 7.430567 6.135703 4.869710 14.912759 15.015797 8.301304 6.262652 5.978179 3.924695 3.443224 5.408739 7.670681 4.684634 7.213154 8.639973 8.452122 3.438982 2.173695 2.183685 1.095503 11.085057 11.318089 12.170785 12.604066 13.373647 13.565182 15.519840 16.968517 9.392226 4.360173 2.533013 2.513594 0.000000 2.252647 6.151654 3.532415 7.010161 7.581034 8.554243 1.018089 3.381806 4.580398 5.394396 6.202317 3.911577 2.067890 5.911303 4.785118 2.582213 3.968737 6.252515 7.599808 7.632564 8.223095 3.540075 4.413113 4.298544 5.709159 5.610355 6.199347 8.589246 9.901417 4.659187 5.979888 8.298483 8.381760 9.318513 0.000000 3.693899 6.191185 1.765383 6.326086 9.235479 10.025371 1.033482 2.631140 4.072273 3.915835 4.978045 2.476511 2.047151 5.093346 4.806589 3.334215 4.511416 4.562642 6.294698 5.965178 6.709631 5.080427 5.805210 5.960943 7.184056 7.302094 7.825229 10.176094 11.543153 5.461773 4.189548 7.135042 6.640980 7.798069 1.818288 0.000000 4.837574 0.992468 6.861870 3.602459 7.351394 7.451832 6.014110 4.439518 3.269493 6.136424 5.371449 5.774913 4.679521 3.879892 1.972180 3.831941 2.446439 7.543089 6.276436 8.202414 7.647435 4.908243 4.781681 5.757311 5.530778 6.393642 6.284348 7.828039 9.125025 2.242838 8.218421 6.042047 9.297022 8.418496 6.394717 6.695692 0.000000 2.725520 4.816677 6.568702 6.771859 4.694789 4.721980 4.589381 4.895738 4.955026 7.245097 7.288797 6.153995 4.013752 6.267038 4.125704 2.945772 3.028584 8.492172 8.568263 9.602388 9.635838 2.178344 1.094572 3.446897 2.174138 3.920723 3.429371 5.177413 6.674456 2.799506 8.680332 8.812563 10.566183 10.620423 4.356751 5.499828 4.511753 0.000000 2.615585 6.547000 7.258775 8.541452 4.555213 6.377934 4.820065 6.028949 6.440370 8.481765 8.778608 7.169713 4.769814 7.885332 5.702639 3.771108 4.355387 9.629429 10.147001 10.880901 11.114118 2.169807 3.441408 1.093398 3.940227 2.185517 3.442439 5.891368 6.883081 4.064009 9.612946 10.515289 11.777910 12.157674 4.142808 5.777916 6.190254 4.339602 0.000000 4.649881 6.456509 9.054645 8.756670 2.817518 2.214112 6.924398 7.330908 7.221914 9.701850 9.627145 8.640559 6.421651 8.468670 6.148126 5.192416 5.033449 10.978470 10.849154 12.053309 11.993977 3.436027 2.179259 3.936891 1.089889 3.452762 2.184330 2.818707 4.326434 4.331916 11.188886 10.963520 13.036444 12.939710 6.504589 7.880260 5.830587 2.510167 5.030090 0.000000 4.595962 7.854793 9.587136 10.212782 2.528215 4.796351 7.094249 8.152963 8.334639 10.681446 10.824654 9.413125 6.937334 9.752400 7.322245 5.717418 5.945600 11.904562 12.161582 13.120673 13.238082 3.431501 3.919624 2.184141 3.445068 1.093558 2.166631 3.942352 4.599032 5.254669 11.950106 12.401101 14.062542 14.256430 6.374154 8.092821 7.228572 5.013975 2.540948 4.342089 0.000000 8.187417 9.925483 13.178579 12.533705 2.654260 3.163290 10.809886 11.385993 11.178436 13.877671 13.718866 12.781589 10.381642 12.421190 9.902153 9.000537 8.734256 15.210748 14.923955 16.293908 16.159820 6.770095 6.275299 6.142361 4.944120 4.773587 4.021374 2.155884 1.103987 7.748717 15.426550 14.922072 17.312016 17.088586 10.203273 11.836072 9.043833 7.086239 6.882887 4.859339 4.517171 0.000000 8.792875 10.504215 13.631686 13.038854 3.331336 2.625617 11.305998 11.895172 11.705331 14.338378 14.191736 13.254603 10.907210 12.923442 10.472141 9.578459 9.340598 15.646811 15.381158 16.721215 16.596632 7.378319 6.600186 7.006817 5.188488 5.697489 4.630168 2.145221 1.099160 8.408684 15.851287 15.383865 17.724729 17.516747 10.705879 12.304884 9.656780 7.228590 7.882580 4.761913 5.667589 1.801459 0.000000 8.145950 10.615228 13.106488 13.137287 2.619607 3.189901 10.645439 11.552498 11.546977 14.064807 14.067700 12.865555 10.420317 12.874702 10.385133 9.135409 9.116206 15.331026 15.339012 16.493430 16.496782 6.749871 6.248628 6.124695 4.915259 4.753491 3.995771 2.157768 1.103434 8.247848 15.433617 15.448250 17.465459 17.471559 9.931787 11.641535 9.818853 7.052813 6.867527 4.824739 4.500102 1.777444 1.803717 0.000000 C22H15NO6 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 0 374.2384999999997 AuxInfo=1/0/N:29,21,20,19,18,25,26,23,24,17,28,27,22,11,10,15,16,9,8,13,14,12,7,6,2,4,3,5,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1,26.1,27.1/rA:44OOO1O1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;s8;;s10;s3s8s10;s7s8;s4s9s11;s2s9;s1s13;s15s16;s10;s11;s18;s19s20;s1;s22;s22;s23;s24;s5s25s26;s5s6;s28;s17;s18;s19;s20;s21;s7;s7;s2;s23;s24;s25;s26;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4836839 0.0593843 0.0547884 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= 20910 NPrTT= 109465 LenC2= 15421 LenP2D= 47662. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 1.26D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 291 291 291 291 291 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1351.27838784888 -1351.30015045516 -0.021762606279 -1350.88139613474 0.418754320424 -1351.41476386639 -0.533367731656 -1351.64373091320 -0.228967046808 -1351.70728289729 -0.063551984090 -1351.76917735334 -0.061894456047 -1351.77413370455 -0.004956351214 -1351.77665275930 -0.002519054750 -1351.77691126514 -0.000258505838 -1351.77696883507 -0.000057569932 -1351.77697521727 -0.000006382195 -1351.77697897878 -0.000003761516 -1351.77694985442 0.000029124360 -1351.77697260058 -0.000022746157 -1351.77696518429 0.000007416292 -1351.77697291231 -0.000007728025 -1351.77697329387 -0.000000381556 -1351.77697330252 -0.000000008654 -1351.77697330289 -0.000000000370 -1351.77697330301 -0.000000000117 -1351.77697330301 -0.000000000001 -1351.77697330 22 1.345457662110e+03 -8.078315217220e+03 2.920333396228e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 330202 IEndB= 330202 NGot= 939524096 MDV= 939313255 LenX= 939313255 LenY= 939210414 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523332 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= 610000000 NMat= 135 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= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 2.21D-14 1.00D-09 XBig12= 2.15D+03 3.76D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 2.21D-14 1.00D-09 XBig12= 5.20D+02 2.91D+00. 132 vectors produced by pass 2 Test12= 2.21D-14 1.00D-09 XBig12= 1.63D+00 1.14D-01. 132 vectors produced by pass 3 Test12= 2.21D-14 1.00D-09 XBig12= 1.49D-03 3.25D-03. 116 vectors produced by pass 4 Test12= 2.21D-14 1.00D-09 XBig12= 3.16D-07 5.31D-05. 25 vectors produced by pass 5 Test12= 2.21D-14 1.00D-09 XBig12= 2.71D-11 4.65D-07. 3 vectors produced by pass 6 Test12= 2.21D-14 1.00D-09 XBig12= 8.10D-15 7.90D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 672 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 315.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 536.420 6.691 262.053 25.951 3.368 147.258 955.735 55.798 690.330 73.795 4.784 285.073 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7011.300S 2017-06-16T07:56:11.000+02:00 -18.83774 -18.83441 -18.80367 -18.78770 -18.75113 -18.73598 -14.01431 -10.05925 -9.99706 -9.99633 -9.99470 -9.98951 -9.98664 -9.97947 -9.97555 -9.93925 -9.93899 -9.93846 -9.93555 -9.93548 -9.93142 -9.92917 -9.92612 -9.92223 -9.92043 -9.91617 -9.91587 -9.91120 -9.90927 -1.03595 -1.01506 -0.98652 -0.96655 -0.94171 -0.93016 -0.85879 -0.81097 -0.79421 -0.78312 -0.73877 -0.72582 -0.71280 -0.69903 -0.68802 -0.68660 -0.67741 -0.63161 -0.60685 -0.60253 -0.59242 -0.57511 -0.55322 -0.54203 -0.53103 -0.51900 -0.51632 -0.50056 -0.47523 -0.47014 -0.46752 -0.45980 -0.44402 -0.44239 -0.43061 -0.42584 -0.41935 -0.41665 -0.41320 -0.40942 -0.40734 -0.40097 -0.39138 -0.38364 -0.38188 -0.37842 -0.37501 -0.37290 -0.36287 -0.35985 -0.35948 -0.35004 -0.34447 -0.34027 -0.33263 -0.32844 -0.32013 -0.31855 -0.31622 -0.30743 -0.30247 -0.29759 -0.26097 -0.25782 -0.25061 -0.24250 -0.23446 -0.23070 -0.22301 -0.21139 -0.18699 -0.18046 -0.12288 -0.08197 -0.07706 -0.06955 -0.05341 -0.04349 -0.02974 0.01208 0.01868 0.02238 0.03490 0.03822 0.06952 0.07902 0.08868 0.09473 0.09787 0.10734 0.10904 0.11835 0.12546 0.12735 0.12985 0.13151 0.13324 0.14314 0.14936 0.15242 0.15675 0.15798 0.16194 0.16930 0.17397 0.17740 0.18871 0.19287 0.20213 0.20574 0.20895 0.21211 0.21722 0.22587 0.22732 0.22822 0.24149 0.24658 0.25040 0.25377 0.25668 0.26099 0.27174 0.27544 0.27672 0.28260 0.28653 0.29076 0.29240 0.29476 0.30086 0.30609 0.30916 0.31706 0.32083 0.32676 0.33193 0.33713 0.33974 0.34150 0.34785 0.34998 0.35595 0.35917 0.36102 0.36500 0.36758 0.37063 0.37434 0.37774 0.37991 0.38205 0.38628 0.38985 0.39347 0.39842 0.39953 0.40533 0.40808 0.41423 0.42060 0.42176 0.43236 0.45243 0.45619 0.45870 0.46501 0.46927 0.47638 0.48321 0.49156 0.49984 0.50021 0.50988 0.51533 0.52778 0.53058 0.54427 0.55736 0.56393 0.56983 0.57621 0.57797 0.59291 0.60362 0.60914 0.61896 0.62159 0.62846 0.64012 0.64460 0.64764 0.66480 0.67467 0.67860 0.68615 0.68962 0.70635 0.73155 0.73482 0.74527 0.75855 0.77074 0.77271 0.78696 0.80326 0.83305 0.84371 0.84516 0.84659 0.85004 0.86566 0.86628 0.87492 0.88198 0.89323 0.90847 0.91147 0.92720 0.93945 0.94034 0.97247 0.97826 0.98501 0.98934 1.00380 1.01120 1.02535 1.03483 1.03855 1.05099 1.06048 1.07473 1.08495 1.09310 1.11074 1.12454 1.14657 1.14755 1.16180 1.16915 1.18367 1.20986 1.22280 1.23040 1.24124 1.25630 1.27237 1.28722 1.31016 1.33715 1.34546 1.38473 1.43257 1.48113 1.50319 1.62752 1.66846 1.68050 1.73162 1.75492 1.81348 22.22115 22.26750 22.34904 22.43657 22.48569 22.51008 22.54640 22.55737 22.57809 22.58820 22.59137 22.59408 22.62470 22.65555 22.67469 22.70924 22.71154 22.73020 22.73487 22.74275 22.78793 22.79350 31.50105 41.48667 41.49829 41.51052 41.54909 41.55958 41.58417 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 O O O O O O 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 -0.329330 -0.362399 -0.304049 -0.178674 -0.281328 -0.222986 -0.647081 0.234616 0.215438 0.270908 0.255153 -0.125542 0.051221 -0.218502 0.125447 0.206571 -0.569651 -0.380761 -0.383372 -0.232430 -0.228846 0.345116 -0.348907 -0.360066 -0.298068 -0.369223 0.356713 0.261582 -0.746959 0.260818 0.289455 0.291696 0.235381 0.235517 0.334502 0.388152 0.356850 0.274768 0.266219 0.308909 0.263434 0.254532 0.250264 0.254914 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 O O O O O O N C C C C C C C C C C C C C C C C C C C C C C -0.329330 -0.005549 -0.304049 -0.178674 -0.281328 -0.222986 0.075573 0.234616 0.215438 0.270908 0.255153 -0.125542 0.051221 -0.218502 0.125447 0.206571 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18.3823 21.9538 40.1820 44.5019 56.2819 63.3006 76.8008 105.6520 132.7839 140.6808 150.9478 165.5249 172.3499 204.7765 212.9930 263.6701 288.7745 299.1203 318.3345 327.8701 341.4824 362.1220 369.7898 383.3618 396.8755 415.4237 417.1183 422.1179 431.1212 442.6878 450.5025 480.3138 494.3583 505.0278 508.4544 538.7866 553.5795 560.8906 593.0010 607.3918 627.0929 633.3826 645.7803 673.0226 678.4573 709.1470 720.3104 731.2395 736.6420 745.0676 798.1194 811.1725 822.1745 826.9083 833.7693 838.6294 858.2850 864.6218 879.3104 884.1025 926.1224 936.0964 957.7724 979.2655 992.2876 993.2471 996.8108 1003.7017 1013.5058 1030.8186 1040.1197 1080.1925 1093.5473 1107.6157 1139.7648 1149.0641 1160.0850 1169.6669 1170.7763 1177.8444 1185.2385 1212.0190 1243.9072 1266.3407 1285.9946 1291.3970 1312.8221 1344.6192 1370.3130 1384.9561 1388.7693 1396.4681 1410.2968 1414.0405 1442.9814 1451.3327 1452.7234 1452.8930 1469.9947 1477.3232 1519.6340 1536.1632 1550.7300 1572.1768 1592.1829 1592.6906 1608.6321 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