Gaussian 09 GINC-KIMIK2033 CBGUSER 000288060 EM64L-G09RevD.01 14-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 340.2023999999997 0 1 AuxInfo=1/0/N:22,21,24,25,19,20,18,9,17,12,13,11,10,23,16,14,15,26,8,7,4,3,1,2,5,6/E:(3,4)(5,6)(10,11)(16,17)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1,24.1,26.1/rA:40O1O1O1O1OO1NNCC3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s7;s9;s10;;s12;s1s7s12;s2s7s13;s3s8s10;s8;s11s17;s12;s13;s8;s17;s4s11;s19;s20s24;s5s6s23;s9;s9;s18;s19;s20;s21;s21;s21;s22;s22;s22;s24;s25;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14259.inp" -scrdir="/scratch/" chk=000288060.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 000288060 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 16 16 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 17 17 18 19 19 20 20 21 21 21 22 22 22 23 24 24 25 14 15 16 23 26 40 26 9 14 15 16 17 21 10 27 28 11 16 18 23 13 14 19 15 20 18 22 29 24 30 25 31 32 33 34 35 36 37 26 25 38 39 1.2017 1.2019 1.2163 1.1961 1.3652 0.9991 1.2016 1.4835 1.4427 1.4448 1.4536 1.3917 1.4844 1.5039 1.1235 1.1215 1.3662 1.4644 1.4192 1.5006 1.4222 1.5047 1.3779 1.5008 1.3781 1.3825 1.492 1.0877 1.4155 1.0905 1.4154 1.0907 1.1138 1.1012 1.1019 1.1021 1.1012 1.1017 1.5511 1.3901 1.091 1.091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 9 9 14 16 16 17 7 7 7 10 10 27 9 9 11 10 10 18 13 13 14 12 12 15 1 1 7 2 2 7 3 3 8 8 8 18 11 11 17 12 12 24 13 13 25 8 8 8 32 32 33 17 17 17 35 35 36 4 4 11 19 19 25 20 20 24 5 5 6 5 7 7 7 8 8 8 9 9 9 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 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 40 14 15 15 17 21 21 10 27 28 27 28 28 11 16 16 18 23 23 14 19 19 15 20 20 7 12 12 7 13 13 8 10 10 18 22 22 17 29 29 24 30 30 25 31 31 32 33 34 33 34 34 35 36 37 36 37 37 11 26 26 25 38 38 24 39 39 6 23 23 112.823 124.7315 122.7642 112.4982 122.4905 117.0237 120.4653 111.316 108.5795 108.8629 110.8387 110.2229 106.891 124.2813 115.6193 120.0858 122.106 121.0214 116.8704 109.1072 121.1995 129.693 108.8964 121.2984 129.805 125.4098 129.9638 104.6245 124.034 131.095 104.8708 117.3972 127.0135 115.5541 119.6049 119.056 121.3369 120.007 119.5863 120.3907 117.6839 121.422 120.8941 117.6376 121.446 120.9164 109.5838 111.2066 111.2028 107.517 107.387 109.7991 111.8166 112.1649 112.0128 107.4442 106.4409 106.6034 127.0068 121.7612 111.2262 121.0971 118.8924 120.0104 121.0833 118.887 120.0297 122.5047 109.1403 128.3257 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 40 40 14 14 14 15 15 15 9 9 15 15 9 9 14 14 17 17 21 21 16 16 21 21 16 16 16 17 17 17 7 7 27 27 28 28 9 9 16 16 9 9 11 11 10 10 23 23 10 10 18 18 14 14 19 19 13 13 19 19 13 13 14 14 12 12 20 20 12 12 15 15 8 8 22 22 8 8 8 18 18 18 12 12 30 30 13 13 31 31 4 4 11 11 19 19 38 38 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 26 26 9 9 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 21 21 21 10 10 10 10 10 10 11 11 11 11 16 16 16 16 18 18 18 18 23 23 23 23 13 13 13 13 14 14 14 14 19 19 19 19 15 15 15 15 20 20 20 20 18 18 18 18 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 6 23 10 27 28 10 27 28 1 12 1 12 2 13 2 13 3 10 3 10 18 22 18 22 32 33 34 32 33 34 11 16 11 16 11 16 18 23 18 23 3 8 3 8 17 29 17 29 4 26 4 26 15 20 15 20 1 7 1 7 24 30 24 30 2 7 2 7 25 31 25 31 11 29 11 29 35 36 37 35 36 37 25 38 25 38 24 39 24 39 5 6 5 6 20 39 20 39 -2.3698 179.4484 50.6052 172.8828 -71.092 -130.3609 -8.0832 107.9419 -1.899 178.5576 178.9802 -0.5632 1.1542 -178.667 -179.7051 0.4737 -175.5891 2.4056 6.0519 -175.9534 1.0849 -179.4431 179.3889 -1.1391 -1.4242 -120.1562 117.1446 -179.8184 61.4496 -61.2496 66.5291 -112.1256 -54.4339 126.9114 -172.5677 8.7776 -176.4124 4.1422 2.1857 -177.2597 -7.4915 174.7383 173.7932 -3.9771 1.4958 -179.9564 -179.037 -0.4892 -97.2146 81.9138 83.312 -97.5596 -0.1572 179.722 -179.9687 -0.0895 -179.0846 0.4299 0.7058 -179.7797 0.0014 179.9667 -179.7671 0.1982 -179.983 -0.1795 0.1515 179.9549 0.107 -179.8023 179.9581 0.0489 -3.1136 178.3504 177.4267 -1.1093 61.5316 -59.2486 -179.0837 -119.0059 120.2139 0.3789 0.0642 -179.9993 -179.9013 0.0352 -0.0411 -179.9782 179.8686 -0.0684 -77.4717 104.4829 103.347 -74.6984 -0.0452 179.8912 -179.9809 -0.0446 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 220 240 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 40 40 40 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= 17020 NPrTT= 88998 LenC2= 14495 LenP2D= 45607. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 5.92D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 220 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00119 0.00519 0.00577 0.00759 0.00931 0.00999 0.01065 0.01117 0.01143 0.01219 0.01430 0.01546 0.01613 0.01644 0.01721 0.01980 0.01987 0.02001 0.02048 0.02064 0.02124 0.02134 0.02196 0.02217 0.02319 0.03107 0.03795 0.03910 0.04083 0.04466 0.04726 0.06412 0.06997 0.07155 0.07220 0.07385 0.07666 0.10077 0.14102 0.14914 0.15657 0.15938 0.15992 0.15999 0.16000 0.16001 0.16002 0.16016 0.16024 0.16057 0.16126 0.19217 0.21977 0.22000 0.22624 0.23409 0.23488 0.24478 0.24612 0.24759 0.24875 0.24978 0.24997 0.25008 0.25104 0.25221 0.25444 0.25550 0.26188 0.26786 0.28031 0.30757 0.31244 0.31370 0.31484 0.31816 0.32008 0.32202 0.32569 0.32943 0.33453 0.33488 0.33495 0.33545 0.33575 0.33804 0.34254 0.34696 0.34704 0.34736 0.34764 0.34878 0.35092 0.35759 0.38362 0.39261 0.40816 0.40989 0.42490 0.42858 0.45983 0.46190 0.47825 0.47897 0.48288 0.49310 0.50705 0.51253 0.80262 0.86823 0.97093 1.02963 1.04334 1.05195 RFO step: Lambda=-2.94309797D-07. 1 2 3 0.00176695 0.00000132 0.00000000 0.00000104 0.00000030 0.00000030 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 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 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 2.37034 2.37747 2.41149 2.38000 2.61017 1.88497 2.36342 2.79526 2.70590 2.69726 2.71656 2.63427 2.79934 2.87635 2.08607 2.08863 2.64607 2.77568 2.71267 2.83968 2.67533 2.82977 2.64974 2.82655 2.65011 2.62208 2.85351 2.06172 2.68261 2.06803 2.68232 2.06801 2.07867 2.08626 2.08382 2.09040 2.08996 2.08009 2.90901 2.67955 2.06962 2.06955 1.91480 2.16288 2.16124 1.94752 2.14649 2.02714 2.10953 1.98326 1.86017 1.91259 1.96177 1.86118 1.88279 2.20786 1.98440 2.09066 2.09934 2.17952 2.00351 1.89357 2.12004 2.26956 1.89315 2.12064 2.26939 2.18263 2.25776 1.84277 2.18170 2.25479 1.84669 2.09336 2.15619 2.03364 2.08217 2.07063 2.13038 2.11147 2.07827 2.09341 2.05086 2.10912 2.12321 2.05081 2.11010 2.12227 1.86675 1.93387 1.93005 1.90543 1.91758 1.90967 1.95027 1.95429 1.91408 1.87202 1.88362 1.88695 2.12880 2.07829 2.06726 2.11229 2.08799 2.08291 2.11173 2.08844 2.08302 2.17401 1.95516 2.15271 -0.14291 3.05207 0.89492 3.06530 -1.18496 -2.42316 -0.25279 1.78014 -0.10537 3.02922 -3.08946 0.04513 0.11992 -3.02397 3.10419 -0.03970 -3.11093 0.02837 0.03619 -3.10769 0.01304 -3.13276 -3.13434 0.00305 0.06499 -2.01004 2.15253 -3.07120 1.13696 -0.98365 0.96086 -2.15581 -1.15358 2.01294 3.06987 -0.04680 -3.03714 0.05899 0.07815 -3.10890 -0.09890 3.04507 3.06578 -0.07344 -0.03570 3.09684 -3.13621 -0.00368 -2.61514 0.67028 0.48322 -2.51456 0.00933 -3.13611 -3.13824 -0.00049 3.10157 -0.03261 -0.03337 3.11563 0.00002 3.14153 3.13422 -0.00746 -3.12636 0.01765 0.01952 -3.11965 0.00091 3.13992 3.13773 -0.00644 -0.01072 3.14001 3.13523 0.00278 1.09024 -1.01032 -3.10501 -2.05568 2.12694 0.03226 -0.00001 -3.14158 -3.14152 0.00010 -0.00089 3.14085 -3.13988 0.00185 0.79974 -2.28923 -2.48142 0.71280 0.00046 -3.14128 -3.14116 0.00029 0.00007 0.00005 0.00000 -0.00012 0.00004 0.00001 0.00000 0.00002 0.00009 -0.00004 -0.00006 -0.00001 -0.00003 -0.00003 0.00003 0.00000 0.00006 -0.00006 -0.00004 0.00003 0.00001 -0.00004 0.00002 -0.00003 0.00001 0.00000 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00006 0.00001 0.00000 0.00000 0.00005 0.00005 -0.00006 0.00001 0.00004 -0.00010 0.00006 0.00004 0.00004 -0.00005 -0.00007 0.00005 -0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00002 0.00004 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00003 0.00000 -0.00003 0.00000 -0.00001 0.00000 -0.00007 0.00009 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00010 0.00001 -0.00011 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00004 0.00002 -0.00006 -0.00001 0.00002 0.00005 0.00001 0.00000 0.00003 0.00000 -0.00002 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 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-0.00001 0.00010 -0.00009 0.00000 -0.00003 0.00002 -0.00002 0.00000 0.00002 -0.00006 0.00006 -0.00001 -0.00006 0.00005 0.00001 -0.00006 -0.00001 0.00010 -0.00002 -0.00005 0.00003 0.00016 0.00008 -0.00027 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00019 0.00004 -0.00025 -0.00071 -0.00014 0.00127 0.00115 0.00098 -0.00024 -0.00036 -0.00053 -0.00050 -0.00048 0.00087 0.00089 0.00067 0.00047 -0.00067 -0.00086 -0.00035 -0.00015 -0.00022 -0.00002 -0.00025 -0.00014 -0.00039 -0.00028 0.00074 0.00081 0.00076 0.00086 0.00093 0.00089 0.00062 0.00069 0.00046 0.00052 0.00057 0.00063 -0.00017 -0.00082 -0.00024 -0.00089 0.00054 0.00033 0.00059 0.00039 -0.00017 -0.00006 0.00041 0.00052 0.00059 0.00082 -0.00003 0.00021 0.00006 0.00015 -0.00004 0.00004 -0.00054 -0.00057 -0.00043 -0.00045 -0.00012 -0.00017 -0.00024 -0.00030 0.00027 0.00047 0.00018 0.00038 0.00008 -0.00013 0.00018 -0.00003 0.00042 0.00031 0.00030 0.00020 0.00170 0.00177 0.00167 0.00182 0.00189 0.00178 0.00006 0.00008 0.00012 0.00014 -0.00013 -0.00021 0.00008 0.00000 0.00106 0.00161 0.00084 0.00138 0.00006 0.00014 0.00005 0.00013 0.00010 0.00011 -0.00003 -0.00013 -0.00004 0.00002 0.00003 0.00014 0.00023 -0.00018 -0.00001 -0.00013 -0.00006 -0.00005 0.00008 0.00000 0.00010 -0.00018 -0.00008 0.00017 0.00003 -0.00012 0.00003 -0.00009 0.00003 0.00004 0.00010 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00005 0.00001 -0.00021 0.00003 0.00000 0.00000 0.00047 0.00007 -0.00032 -0.00001 0.00009 -0.00020 0.00011 0.00030 0.00018 -0.00034 -0.00038 0.00032 -0.00011 0.00009 -0.00022 0.00013 -0.00006 0.00001 0.00004 0.00003 -0.00003 0.00000 -0.00001 0.00003 -0.00003 0.00007 0.00000 -0.00008 0.00003 -0.00007 0.00004 -0.00019 0.00030 -0.00011 0.00001 -0.00001 0.00000 -0.00003 0.00011 -0.00008 0.00000 -0.00003 0.00003 -0.00003 0.00000 0.00002 -0.00006 0.00006 -0.00001 -0.00005 0.00006 0.00000 -0.00006 -0.00001 0.00009 -0.00002 -0.00004 0.00005 0.00028 0.00011 -0.00042 0.00001 0.00003 -0.00004 0.00001 0.00003 -0.00003 0.00022 0.00006 -0.00029 -0.00038 -0.00015 0.00122 0.00106 0.00086 -0.00072 -0.00088 -0.00108 -0.00081 -0.00121 0.00095 0.00055 0.00119 0.00120 -0.00052 -0.00052 -0.00035 -0.00022 -0.00022 -0.00009 -0.00028 -0.00013 -0.00042 -0.00026 0.00080 0.00086 0.00083 0.00093 0.00099 0.00096 0.00039 0.00050 0.00022 0.00033 0.00037 0.00048 -0.00019 -0.00074 -0.00031 -0.00086 0.00054 0.00041 0.00064 0.00051 -0.00020 -0.00006 0.00030 0.00044 0.00071 0.00089 0.00018 0.00037 0.00007 0.00013 -0.00003 0.00004 -0.00079 -0.00037 -0.00068 -0.00026 -0.00011 -0.00021 -0.00023 -0.00033 0.00027 0.00027 0.00020 0.00020 0.00010 -0.00016 0.00018 -0.00009 0.00050 0.00036 0.00034 0.00020 0.00177 0.00185 0.00174 0.00193 0.00201 0.00190 0.00005 0.00007 0.00015 0.00017 -0.00016 -0.00024 0.00011 0.00002 0.00170 0.00191 0.00154 0.00175 0.00008 0.00017 0.00007 0.00015 2.37044 2.37758 2.41146 2.37987 2.61013 1.88499 2.36345 2.79539 2.70613 2.69708 2.71655 2.63414 2.79928 2.87630 2.08616 2.08863 2.64617 2.77550 2.71260 2.83985 2.67536 2.82965 2.64978 2.82646 2.65014 2.62212 2.85360 2.06172 2.68259 2.06802 2.68231 2.06801 2.07868 2.08626 2.08381 2.09041 2.08992 2.08010 2.90880 2.67959 2.06962 2.06955 1.91527 2.16295 2.16092 1.94752 2.14658 2.02694 2.10964 1.98356 1.86035 1.91226 1.96138 1.86149 1.88268 2.20795 1.98418 2.09079 2.09928 2.17953 2.00355 1.89360 2.12001 2.26955 1.89314 2.12068 2.26936 2.18270 2.25776 1.84269 2.18173 2.25473 1.84673 2.09317 2.15648 2.03353 2.08218 2.07062 2.13038 2.11144 2.07838 2.09333 2.05086 2.10909 2.12324 2.05078 2.11010 2.12230 1.86669 1.93392 1.93003 1.90538 1.91764 1.90967 1.95021 1.95428 1.91417 1.87199 1.88358 1.88700 2.12909 2.07840 2.06684 2.11230 2.08802 2.08287 2.11174 2.08846 2.08298 2.17423 1.95522 2.15242 -0.14329 3.05192 0.89614 3.06636 -1.18411 -2.42388 -0.25367 1.77905 -0.10618 3.02802 -3.08851 0.04568 0.12111 -3.02277 3.10366 -0.04021 -3.11128 0.02815 0.03597 -3.10778 0.01275 -3.13289 -3.13476 0.00278 0.06579 -2.00917 2.15337 -3.07028 1.13795 -0.98270 0.96125 -2.15531 -1.15336 2.01327 3.07024 -0.04632 -3.03734 0.05825 0.07784 -3.10976 -0.09836 3.04548 3.06642 -0.07293 -0.03589 3.09678 -3.13591 -0.00324 -2.61443 0.67117 0.48340 -2.51419 0.00940 -3.13599 -3.13826 -0.00046 3.10078 -0.03298 -0.03406 3.11537 -0.00009 3.14132 3.13399 -0.00778 -3.12609 0.01792 0.01972 -3.11946 0.00101 3.13976 3.13791 -0.00653 -0.01022 3.14037 3.13557 0.00297 1.09202 -1.00847 -3.10327 -2.05375 2.12896 0.03415 0.00004 -3.14151 -3.14136 0.00027 -0.00105 3.14060 -3.13977 0.00188 0.80144 -2.28731 -2.47988 0.71454 0.00054 -3.14111 -3.14109 0.00044 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000116 0.000027 0.009007 0.001767 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.529430e-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 1 2 3 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 17 17 18 19 19 20 20 21 21 21 22 22 22 23 24 24 25 14 15 16 23 26 40 26 9 14 15 16 17 21 10 27 28 11 16 18 23 13 14 19 15 20 18 22 29 24 30 25 31 32 33 34 35 36 37 26 25 38 39 1.2543 1.2581 1.2761 1.2594 1.3812 0.9975 1.2507 1.4792 1.4319 1.4273 1.4375 1.394 1.4813 1.5221 1.1039 1.1053 1.4002 1.4688 1.4355 1.5027 1.4157 1.4975 1.4022 1.4957 1.4024 1.3875 1.51 1.091 1.4196 1.0944 1.4194 1.0943 1.1 1.104 1.1027 1.1062 1.106 1.1007 1.5394 1.418 1.0952 1.0952 -DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0001|-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 = -0.0001|-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 26 9 9 14 16 16 17 7 7 7 10 10 27 9 9 11 10 10 18 13 13 14 12 12 15 1 1 7 2 2 7 3 3 8 8 8 18 11 11 17 12 12 24 13 13 25 8 8 8 32 32 33 17 17 17 35 35 36 4 4 11 19 19 25 20 20 24 5 5 6 5 7 7 7 8 8 8 9 9 9 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 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 40 14 15 15 17 21 21 10 27 28 27 28 28 11 16 16 18 23 23 14 19 19 15 20 20 7 12 12 7 13 13 8 10 10 18 22 22 17 29 29 24 30 30 25 31 31 32 33 34 33 34 34 35 36 37 36 37 37 11 26 26 25 38 38 24 39 39 6 23 23 109.7101 123.9239 123.83 111.5848 122.985 116.1468 120.8674 113.6325 106.5798 109.5835 112.401 106.6377 107.8758 126.5011 113.6978 119.786 120.2836 124.8774 114.7928 108.4935 121.4693 130.036 108.4695 121.5039 130.0262 125.0555 129.3601 105.5829 125.002 129.1901 105.8078 119.9405 123.5405 116.5188 119.2993 118.6383 122.062 120.9784 119.0759 119.9437 117.5056 120.8436 121.6508 117.5027 120.8998 121.5973 106.9568 110.8025 110.5835 109.173 109.8692 109.416 111.7422 111.9727 109.6688 107.2586 107.9237 108.1141 121.9715 119.0774 118.445 121.0251 119.6331 119.3419 120.9934 119.6586 119.348 124.5617 112.0225 123.3412 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 = 0.0001|-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 = -0.0001 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 40 40 14 14 14 15 15 15 9 9 15 15 9 9 14 14 17 17 21 21 16 16 21 21 16 16 16 17 17 17 7 7 27 27 28 28 9 9 16 16 9 9 11 11 10 10 23 23 10 10 18 18 14 14 19 19 13 13 19 19 13 13 14 14 12 12 20 20 12 12 15 15 8 8 22 22 8 8 8 18 18 18 12 12 30 30 13 13 31 31 4 4 11 11 19 19 38 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 26 26 9 9 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 21 21 21 10 10 10 10 10 10 11 11 11 11 16 16 16 16 18 18 18 18 23 23 23 23 13 13 13 13 14 14 14 14 19 19 19 19 15 15 15 15 20 20 20 20 18 18 18 18 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 6 23 10 27 28 10 27 28 1 12 1 12 2 13 2 13 3 10 3 10 18 22 18 22 32 33 34 32 33 34 11 16 11 16 11 16 18 23 18 23 3 8 3 8 17 29 17 29 4 26 4 26 15 20 15 20 1 7 1 7 24 30 24 30 2 7 2 7 25 31 25 31 11 29 11 29 35 36 37 35 36 37 25 38 25 38 24 39 24 39 5 6 5 6 20 39 20 -8.1879 174.8708 51.2754 175.6286 -67.8935 -138.8368 -14.4836 101.9944 -6.037 173.5618 -177.013 2.5858 6.8708 -173.2605 177.8568 -2.2745 -178.2432 1.6257 2.0736 -178.0575 0.7469 -179.4942 -179.5844 0.1745 3.7235 -115.1666 123.3311 -175.9669 65.143 -56.3593 55.053 -123.5189 -66.0952 115.3329 175.8906 -2.6813 -174.0154 3.38 4.4778 -178.1268 -5.6667 174.4696 175.656 -4.2077 -2.0452 177.4358 -179.6916 -0.2106 -149.8362 38.404 27.6863 -144.0735 0.5345 -179.6861 -179.8077 -0.0283 177.7066 -1.8686 -1.9122 178.5126 0.0014 179.9965 179.5776 -0.4273 -179.1273 1.0115 1.1184 -178.7429 0.0521 179.9041 179.7788 -0.3692 -0.6141 179.9093 179.6356 0.1591 62.4663 -57.8871 -177.9037 -117.7818 121.8648 1.8481 -0.0006 -179.999 -179.9957 0.0059 -0.051 179.9572 -179.9019 0.1062 45.8218 -131.1631 -142.175 40.8402 0.0262 -179.982 -179.9754 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 340.2023999999997 AuxInfo=1/0/N:22,21,24,25,19,20,18,9,17,12,13,11,10,23,16,14,15,26,8,7,4,3,1,2,5,6/E:(3,4)(5,6)(10,11)(16,17)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1,24.1,26.1/rA:40O1O1O1O1OO1NNCC3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s7;s9;s10;;s12;s1s7s12;s2s7s13;s3s8s10;s8;s11s17;s12;s13;s8;s17;s4s11;s19;s20s24;s5s6s23;s9;s9;s18;s19;s20;s21;s21;s21;s22;s22;s22;s24;s25;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.636585 0.000000 3.469873 5.776222 0.000000 4.474065 3.657998 5.703281 0.000000 6.755922 5.162803 6.475444 3.006069 0.000000 5.975901 3.579674 5.434794 3.310978 2.251764 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AuxInfo=1/0/N:22,21,24,25,19,20,18,9,17,12,13,11,10,23,16,14,15,26,8,7,4,3,1,2,5,6/E:(3,4)(5,6)(10,11)(16,17)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1,24.1,26.1/rA:40O1O1O1O1OO1NNCC3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s7;s9;s10;;s12;s1s7s12;s2s7s13;s3s8s10;s8;s11s17;s12;s13;s8;s17;s4s11;s19;s20s24;s5s6s23;s9;s9;s18;s19;s20;s21;s21;s21;s22;s22;s22;s24;s25;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.712692 0.000000 3.801818 5.704497 0.000000 4.734717 5.082562 6.032405 0.000000 5.235362 2.871431 6.448231 2.830605 0.000000 5.615853 3.472847 5.300529 3.446190 2.330660 0.000000 2.384725 2.383311 3.951761 4.178512 3.438380 3.773993 0.000000 4.158880 6.715523 2.350770 5.024451 6.436750 5.354360 4.775906 0.000000 2.986961 2.982143 2.807731 4.329177 3.848504 3.226686 1.479186 3.818056 0.000000 3.021684 4.260936 2.420160 3.661379 4.195029 3.336450 2.511943 2.471740 1.522097 0.000000 3.573379 4.705210 3.663312 2.418366 3.707828 3.067104 3.169608 2.808662 2.610176 1.400241 0.000000 2.489602 3.588284 5.729230 5.059076 4.490724 5.716672 2.333389 6.343883 3.765563 4.482640 4.822364 0.000000 3.586622 2.489636 6.182155 5.168747 3.804448 5.184196 2.331882 6.972024 3.762968 4.776676 5.110407 1.415725 0.000000 1.254332 3.568886 4.278340 4.469519 4.337107 4.991674 1.431900 4.873425 2.569524 3.102671 3.625546 1.497451 2.364644 0.000000 3.564603 1.258104 5.229972 4.662823 3.037599 3.894554 1.427329 6.140371 2.564390 3.762592 4.227193 2.362883 1.495746 2.364602 0.000000 3.423377 5.474043 1.276105 4.874119 5.660523 4.582266 3.602422 1.437541 2.504263 1.468825 2.482240 5.401120 5.886098 3.914035 4.946345 0.000000 4.546920 7.000995 3.633569 4.210383 6.132662 5.215298 5.140159 1.393995 4.370553 2.856176 2.456891 6.558700 7.181706 5.197069 6.422917 2.488312 0.000000 4.292493 6.136329 4.130174 2.838181 4.885698 4.195129 4.482839 2.400336 3.902375 2.459375 1.435486 5.884968 6.361862 4.664956 5.607537 2.855692 1.387543 0.000000 3.196786 4.877406 6.795577 5.911392 5.599831 7.024916 3.710330 7.274544 5.102146 5.674648 5.913658 1.402183 2.458253 2.628654 3.702573 6.474599 7.425834 6.804567 0.000000 4.876761 3.194247 7.560213 6.100989 4.446604 6.126646 3.708461 8.362709 5.098227 6.143245 6.386658 2.458837 1.402376 3.704762 2.627166 7.284023 8.518002 7.627649 2.880544 0.000000 5.086675 7.948707 2.736765 6.476110 7.890883 6.711376 5.969310 1.481345 4.977150 3.811859 4.289486 7.436389 8.154803 5.956303 7.361405 2.477443 2.501300 3.766183 8.276368 9.554383 0.000000 5.758635 8.486176 4.847185 5.181382 7.420718 6.525312 6.603106 2.498213 5.877321 4.365658 3.856841 7.847980 8.563149 6.530893 7.885665 3.849459 1.510011 2.535711 8.582360 9.875823 2.878225 0.000000 4.175657 4.206613 4.986639 1.259443 2.423241 2.459713 3.262068 4.305071 3.165759 2.573937 1.502694 4.651002 4.666663 3.842794 3.864296 3.901446 3.774823 2.475442 5.726883 5.752414 5.786388 5.006864 0.000000 4.585240 5.262210 8.071842 6.737121 6.047270 7.747005 4.689129 8.619543 6.150730 6.864400 7.045276 2.412442 2.797337 3.861830 4.271930 7.769152 8.727418 8.001606 1.419575 2.469453 9.662659 9.896081 6.638542 0.000000 5.263356 4.583125 8.400022 6.820142 5.556063 7.362378 4.688615 9.092644 6.149320 7.060386 7.245940 2.798133 2.412443 4.274392 3.860100 8.114471 9.205641 8.359275 2.469970 1.419425 10.226818 10.473290 6.649699 1.417959 0.000000 4.912338 3.227701 5.425913 2.416676 1.381244 1.250667 3.225325 5.281617 3.112299 3.152102 2.613698 4.842225 4.402896 4.243548 3.340135 4.569700 4.992283 3.800078 6.063893 5.338851 6.728050 6.300797 1.539380 6.771398 6.464202 0.000000 4.030938 2.524349 3.495512 4.477478 3.456625 2.480042 2.082901 4.499352 1.103902 2.194543 3.013643 4.390170 4.037187 3.429758 2.607305 3.231399 4.961768 4.365787 5.782299 5.232765 5.674405 6.460636 3.252132 6.670959 6.443952 2.695288 0.000000 3.140646 3.568996 2.215151 5.372668 4.906434 4.159909 2.122623 3.876705 1.105253 2.121725 3.450060 4.154353 4.252666 2.929309 3.161575 2.446308 4.737971 4.569314 5.417282 5.570411 4.765273 6.198022 4.222079 6.501441 6.564969 4.190212 1.785836 0.000000 5.023156 6.691690 5.221158 2.511100 4.995121 4.532800 5.199807 3.391863 4.785543 3.437064 2.184747 6.395881 6.846185 5.333347 6.188929 3.946664 2.151011 1.091016 7.221508 8.017303 4.649375 2.754059 2.628108 8.340725 8.691498 4.026606 5.157250 5.552183 0.000000 3.056599 5.764216 6.796976 6.190970 6.326600 7.619018 4.247249 7.115765 5.502630 5.857673 6.080958 2.176504 3.451446 2.933835 4.536702 6.471772 7.260224 6.781658 1.094352 3.974848 8.000060 8.291784 6.076347 2.200723 3.468724 6.644401 6.321267 5.738764 7.193591 0.000000 5.763235 3.053170 8.094421 6.508328 4.433215 6.105454 4.244891 8.977258 5.496750 6.638384 6.872599 3.452262 2.177266 4.539190 2.933608 7.841580 9.130873 8.180166 3.974845 1.094345 10.203610 10.525716 6.120152 3.467971 2.200021 5.442057 5.414141 5.991331 8.550604 5.069114 0.000000 5.000882 7.763934 2.161692 7.023334 8.102380 6.895490 5.824769 2.086819 4.794255 3.911849 4.708409 7.317368 8.006624 5.840520 7.196234 2.448438 3.374538 4.486278 8.179800 9.402058 1.099985 3.956537 6.202199 9.554139 10.092702 6.979744 5.505368 4.346129 5.466059 7.931414 10.036461 0.000000 6.101546 8.593156 3.434601 6.940552 8.394921 6.986727 6.771136 2.138883 5.653635 4.447840 4.801296 8.385948 9.017902 6.897851 8.120921 3.185529 2.856502 4.146247 9.281665 10.417499 1.104000 2.909475 6.260866 10.652642 11.157811 7.144361 6.201324 5.477550 4.925555 9.043412 11.007809 1.796231 0.000000 5.185148 8.589746 3.539507 6.789203 8.444495 7.487860 6.456238 2.135165 5.655239 4.463476 4.801440 7.632524 8.505465 6.207076 7.877536 3.233791 2.794104 4.107137 8.310758 9.885843 1.102709 2.783060 6.258192 9.722206 10.422727 7.357255 6.459261 5.469483 4.866429 7.896145 10.620627 1.802898 1.801157 0.000000 5.707054 8.988041 5.080912 5.796737 8.075890 7.358269 6.927894 2.843861 6.321159 4.866541 4.494704 7.931299 8.800405 6.639010 8.264375 4.209108 2.177455 3.258986 8.522456 10.110138 2.882548 1.106195 5.675988 9.871832 10.583939 7.037588 7.040010 6.540984 3.503468 8.097525 10.846626 3.921953 3.101864 2.365989 0.000000 6.582295 9.067121 5.041349 5.990437 8.081061 6.906158 7.281122 2.816521 6.378609 4.890625 4.516983 8.710506 9.360245 7.335742 8.564957 4.194760 2.180138 3.284155 9.516424 10.697947 2.820493 1.105961 5.710905 10.840247 11.369822 6.867177 6.871000 6.607857 3.544663 9.253614 11.299674 3.896977 2.430496 2.878290 1.781222 0.000000 6.237607 8.755166 5.738721 4.859133 7.337258 6.593405 6.986672 3.406051 6.376778 4.864057 4.054045 8.128913 8.803984 6.918536 8.176641 4.633261 2.147239 2.621009 8.820120 10.052170 3.966274 1.100736 4.930897 10.069472 10.622867 6.283666 6.888396 6.850226 2.376844 8.551763 10.680676 5.033152 3.957211 3.852069 1.784584 1.786548 0.000000 5.350524 6.351924 8.953600 7.553801 7.034265 8.791834 5.727121 9.426809 7.173662 7.813191 7.953248 3.409689 3.892395 4.787643 5.365863 8.653891 9.502919 8.815148 2.179927 3.453607 10.413893 10.589092 7.560250 1.095196 2.175318 7.779473 7.737915 7.491022 9.105636 2.535420 4.364927 10.318693 11.430270 10.382520 10.482199 11.567267 10.737803 0.000000 6.353073 5.347814 9.469050 7.683675 6.282299 8.190576 5.726313 10.177770 7.171459 8.114199 8.263948 3.893147 3.409860 5.368298 4.786183 9.193782 10.265161 9.380238 3.454024 2.180038 11.320904 11.523321 7.577502 2.175353 1.095158 7.305938 7.392109 7.587631 9.664925 4.365675 2.534798 11.183223 12.247790 11.514788 11.639179 12.428492 11.637046 2.491377 0.000000 5.880617 2.575489 6.862759 3.795043 0.997483 2.432909 3.825628 7.095121 4.181856 4.766918 4.464831 4.933718 4.000136 4.881849 3.136231 6.203822 6.900013 5.703510 6.077164 4.467581 8.516938 8.226763 3.294569 6.387904 5.696824 1.957587 3.573463 5.156521 5.868992 6.902606 4.218112 8.646094 8.989344 9.145044 8.914626 8.820330 8.185166 7.398934 6.330170 0.000000 0.3507482 0.1452508 0.1281390 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= 276 276 276 277 277 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 17020 NPrTT= 88998 LenC2= 14520 LenP2D= 45708. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 6.04D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 278 278 278 278 278 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1253.03745465567 -1253.11117981395 -0.073725158277 -1253.19234437449 -0.081164560535 -1249.77944750873 3.412896865758 -1253.37215472982 -3.592707221088 -1253.43948074210 -0.067326012283 -1253.54995717731 -0.110476435206 -1253.60909320460 -0.059136027297 -1253.61689807731 -0.007804872705 -1253.61825884601 -0.001360768701 -1253.61833837407 -0.000079528060 -1253.61834087815 -0.000002504079 -1253.61844851374 -0.000107635595 -1253.61844765778 0.000000855965 -1253.61844917893 -0.000001521149 -1253.61844939989 -0.000000220966 -1253.61844944782 -0.000000047925 -1253.61844945074 -0.000000002923 -1253.61844945129 -0.000000000548 -1253.61844945124 0.000000000046 -1253.61844945126 -0.000000000022 -1253.61844945 21 1.249167448510e+03 -7.579676015513e+03 2.752530319027e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306094. IVT= 270918 IEndB= 270918 NGot= 939524096 MDV= 73286643 LenX= 73286643 LenY= 73203258 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.00166733e+00 -4.35705615e-01 1.65838350e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 8 8 8 8 8 8 7 7 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 -0.032590664 -0.070897673 0.015117650 -0.014354707 0.068100459 -0.036279781 0.021382788 -0.035630648 -0.064281806 0.061335479 0.018646563 0.054217867 -0.015584798 0.011078564 0.022457984 0.013251577 0.008133662 -0.072066552 0.003389314 0.002751594 0.000460376 -0.001748116 0.000361776 0.009344659 0.006262494 0.003666860 -0.014734027 0.001858033 -0.017720217 -0.016960888 -0.000326748 0.007967559 0.012652342 -0.013626111 0.010819530 -0.011065348 -0.015592897 -0.011496473 -0.002700857 0.029164826 0.075009543 -0.019046114 0.010460405 -0.070800718 0.034788504 -0.022810207 0.027423015 0.052235388 -0.000402294 -0.002218442 -0.003892939 -0.000226578 0.003862853 0.004982132 0.008481253 -0.009537931 0.008263573 0.010854158 0.010651291 0.000790129 0.003669610 -0.004284031 -0.008726953 -0.007472389 -0.003802600 0.008777805 -0.056208230 -0.013478568 -0.054924403 0.002443097 -0.015221824 0.007718403 0.006163296 0.015734096 -0.003722028 -0.004602395 -0.010064754 0.050714270 0.007243640 -0.007352774 0.005240949 -0.002902540 0.004028620 0.009726484 -0.001917745 -0.000569095 0.002950838 -0.000984795 -0.002686057 0.000690586 -0.000381090 0.002430183 -0.001166890 -0.000600369 0.008443511 0.006507701 -0.001800868 0.000928104 0.001572979 -0.000537777 0.000938068 0.002717762 0.000592432 -0.003376943 -0.000116248 -0.002373015 -0.002256042 -0.002154051 0.002504718 0.002672553 -0.001718609 0.002712922 -0.000557933 0.001547794 0.002840634 0.000805586 0.001029930 0.002433654 -0.002501266 -0.000948611 0.075009543 0.022692633 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1253.65373152212 -1253.65380163734 -0.000070115217 -1253.65380030124 0.000001336100 -1253.65380203011 -0.000001728873 -1253.65380206406 -0.000000033951 -1253.65380209682 -0.000000032756 -1253.65380209921 -0.000000002387 -1253.65380209929 -0.000000000083 -1253.65380209935 -0.000000000064 -1253.65380209940 -0.000000000043 -1253.65380210 10 1.247933843141e+03 -7.586423470847e+03 2.756340407601e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306094. IVT= 270918 IEndB= 270918 NGot= 939524096 MDV= 73286643 LenX= 73286643 LenY= 73203258 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.828222 -18.791296 -18.789277 -18.778134 -18.776599 -18.736489 -14.075035 -14.066453 -10.056772 -10.035422 -10.032991 -10.023942 -10.007848 -9.979777 -9.950105 -9.949721 -9.946267 -9.945709 -9.944993 -9.941853 -9.941320 -9.940255 -9.940192 -9.939960 -9.923382 -9.919524 -1.039275 -0.993809 -0.983601 -0.976403 -0.958851 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105.852180 105.843412 105.841683 105.841391 105.841212 105.841358 1.247933843141D+03 PT12964.800S 2018-04-14T23:28:12.000+02:00 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 O O O O O O N N 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 -0.153162 -0.153863 -0.233364 -0.098835 -0.396793 -0.168099 -0.274278 -0.213207 -0.581557 0.173078 0.314517 0.178516 0.206872 0.112771 0.088569 0.086339 0.393491 -0.513765 -0.367304 -0.367521 -0.635131 -0.775904 -0.028138 -0.214941 -0.217152 0.112274 0.286457 0.287299 0.262430 0.267771 0.269354 0.294095 0.231785 0.237709 0.242093 0.237363 0.249263 0.238678 0.239117 0.383173 0.00000 -18.73649 -14.07503 -14.06645 -10.05677 -10.03542 -10.03299 -10.02394 -10.00785 -9.97978 -9.95010 -9.94972 -9.94627 -9.94571 -9.94499 -9.94185 -9.94132 -9.94025 -9.94019 -9.93996 -9.92338 -9.91952 -1.03927 -0.99381 -0.98360 -0.97640 -0.95885 -0.95690 -0.89385 -0.89128 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0.33244 0.33356 0.33660 0.34705 0.35005 0.35300 0.35701 0.36275 0.36436 0.37184 0.37277 0.38042 0.38593 0.39297 0.40082 0.40365 0.41674 0.41833 0.42476 0.43100 0.43708 0.44572 0.45261 0.45789 0.46729 0.46958 0.48031 0.48427 0.49243 0.49783 0.51090 0.51457 0.52031 0.53279 0.53686 0.55021 0.56265 0.56561 0.58063 0.59021 0.59851 0.60308 0.61439 0.62959 0.63884 0.65423 0.66546 0.67809 0.68534 0.69709 0.71846 0.72304 0.74028 0.74539 0.75421 0.77653 0.79154 0.80117 0.80849 0.81993 0.82547 0.84224 0.84610 0.85197 0.85939 0.86730 0.87751 0.88046 0.89768 0.91239 0.92163 0.93208 0.94859 0.96277 0.97169 0.98027 0.98954 0.99325 1.00523 1.01602 1.02267 1.03494 1.04034 1.06287 1.07491 1.08844 1.10304 1.11321 1.14175 1.14627 1.15827 1.15997 1.16712 1.18629 1.19271 1.22208 1.23072 1.24650 1.27298 1.32888 1.35875 1.36137 1.43569 1.44650 1.51091 1.64517 1.66887 1.68610 1.71107 1.74436 1.78440 22.23504 22.32127 22.45836 22.46333 22.49825 22.54044 22.55127 22.55511 22.56266 22.56849 22.59352 22.61577 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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 H 1S 2S 28 H 1S 2S 29 H 1S 2S 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 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 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 N 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 H 1S|2S|28 H 1S|2S|29 H 1S|2S|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 1.13255 0.85910 0.97995 0.85992 1.23731 1.04525 1.08249 0.37740 0.24266 0.36528 1.13252 0.85913 0.97480 0.86286 1.25987 1.08041 1.03285 0.40667 0.29628 0.31835 1.13251 0.85920 0.96950 0.86816 1.15507 1.18341 1.04108 0.41828 0.38409 0.27593 1.13259 0.85906 0.98338 0.87758 0.97128 1.30248 1.07385 0.34626 0.40257 0.21292 1.13236 0.85935 0.95545 0.89491 1.13323 1.11862 1.19437 0.34903 0.33422 0.40594 1.13257 0.85908 0.98078 0.86031 1.11259 1.20078 1.05079 0.33074 0.40791 0.25722 1.15927 0.83090 0.82530 0.73166 0.99355 1.00476 1.06671 0.19503 0.13138 0.31461 1.15926 0.83096 0.83106 0.72781 1.05192 1.00132 1.00956 0.27507 0.17500 0.13371 1.17421 0.81412 0.72199 0.75066 0.76751 1.00420 0.90277 0.04506 0.23979 0.13979 1.17435 0.81378 0.74832 0.48646 0.84286 0.87205 0.86921 0.07216 -0.01354 -0.09497 1.17435 0.81377 0.75390 0.45650 0.83934 0.87018 0.89618 0.06728 -0.02913 -0.10479 1.17430 0.81376 0.75027 0.50331 0.89006 0.88873 0.84545 -0.00227 -0.12270 0.07772 1.17430 0.81376 0.75090 0.49682 0.89526 0.89863 0.83090 -0.01255 -0.14028 0.07145 1.17453 0.81383 0.79142 0.25429 0.88238 0.83164 0.77439 0.12296 0.08873 0.15997 1.17454 0.81386 0.79231 0.24536 0.87696 0.81589 0.79157 0.15840 0.11634 0.11401 1.17448 0.81387 0.78319 0.26817 0.80163 0.87445 0.82838 0.16072 0.12967 0.09748 1.17443 0.81404 0.76839 0.30593 0.83959 0.89821 0.80899 0.05895 0.01584 -0.04365 1.17426 0.81400 0.74182 0.57356 0.85644 0.88599 0.91201 0.17551 0.11575 0.22147 1.17439 0.81401 0.75565 0.56052 0.88490 0.91149 0.81209 0.07116 0.18925 0.17982 1.17439 0.81401 0.75559 0.55928 0.88556 0.90937 0.81412 0.06957 0.19060 0.18878 1.17422 0.81433 0.73387 0.71514 0.93556 0.78638 0.97688 0.18680 0.10133 0.20238 1.17417 0.81430 0.72428 0.72172 0.90071 0.92985 0.91148 0.17901 0.20373 0.20024 1.17460 0.81366 0.79086 0.44789 0.71078 0.89715 0.86102 0.17175 0.10222 0.02154 1.17444 0.81415 0.75963 0.52550 0.90474 0.87481 0.81448 0.11587 0.03119 0.19395 1.17444 0.81415 0.75945 0.52507 0.90949 0.88312 0.80195 0.13977 0.07139 0.13247 1.17463 0.81374 0.80469 0.30169 0.77788 0.82335 0.83746 0.09446 0.14834 0.12681 0.50337 0.20532 0.50156 0.18370 0.51033 0.21843 0.51069 0.21894 0.51119 0.21998 0.49943 0.20430 0.50956 0.25399 0.51054 0.25491 0.50554 0.25385 0.50610 0.25746 0.50904 0.24199 0.51411 0.24607 0.51416 0.24615 0.46499 0.13167 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 O O O O O O N N 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 -0.181899 -0.223754 -0.287232 -0.161967 -0.377483 -0.192783 -0.253173 -0.195662 -0.560112 0.229315 0.262410 0.181367 0.220801 0.105865 0.100756 0.067971 0.359295 -0.470805 -0.353278 -0.361276 -0.626886 -0.759494 0.008523 -0.208769 -0.211307 0.096950 0.291313 0.314739 0.271241 0.270372 0.268833 0.296265 0.236447 0.234543 0.240608 0.236439 0.248966 0.239822 0.239696 0.403342 0.00000 3.90911877e-01 -7.24039452e-01 1.16732287e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9936 -1.8403 2.9670 3.6301 -106.6080 -142.7656 -160.8718 22.5396 -4.2850 -9.8610 30.1405 -6.0171 -24.1234 22.5396 -4.2850 -9.8610 74.2329 13.9067 -28.4420 -19.2574 -45.8822 62.6618 9.3367 -18.9673 7.6758 15.3088 -5949.6766 -2965.8643 -1436.3849 -545.8032 219.6055 -763.5706 -21.3647 84.6376 -8.3362 -1456.7707 -1349.8278 -877.8913 -53.8465 -20.9934 -366.4051 0 -1253.6538021 6.039E-9 3.389E-5 22.4087068,-4.4735844,-17.9351225,16.7576707,-3.1857798,-7.3314434 C01 [X(C18H14N2O6)] 0.3909119 -0.7240395 1.1673229 @ -0.000006698 -0.000073584 0.000006118 -0.000007935 0.000038451 -0.000023672 -0.000034622 -0.000056260 0.000021219 -0.000000792 0.000011304 -0.000121162 0.000009337 0.000006531 -0.000010097 -0.000036727 -0.000011336 0.000029065 0.000009011 0.000059744 0.000001174 -0.000012364 0.000029772 0.000014039 0.000010908 -0.000052501 0.000038158 -0.000043885 -0.000015718 -0.000033328 -0.000070047 0.000021830 -0.000001608 -0.000058048 -0.000017262 -0.000038773 -0.000013585 -0.000008664 -0.000020580 0.000085433 0.000001250 0.000063767 -0.000008076 -0.000065506 0.000030213 0.000049190 0.000060392 -0.000030922 0.000026701 -0.000006457 -0.000038994 0.000046354 0.000006559 -0.000017571 0.000031302 -0.000006499 0.000004712 0.000005032 0.000020107 0.000014065 0.000030714 0.000027335 -0.000016254 -0.000040982 0.000005820 0.000006113 0.000020123 0.000062010 0.000174257 -0.000010905 -0.000023263 0.000006353 -0.000006526 0.000015696 -0.000008976 0.000008931 -0.000079329 -0.000010740 -0.000051625 0.000011324 -0.000026290 0.000038805 0.000020264 -0.000020732 -0.000000892 -0.000004701 0.000004967 -0.000007543 0.000004906 0.000006264 0.000003451 -0.000005752 -0.000003847 0.000006441 0.000005482 -0.000008943 -0.000000621 0.000000980 -0.000009830 -0.000005526 0.000004910 -0.000002223 0.000005288 0.000011210 0.000010700 0.000017589 -0.000007511 0.000003913 -0.000014849 -0.000000399 0.000003339 0.000000002 -0.000000001 0.000000549 0.000004969 -0.000009600 -0.000002117 0.000022667 0.000018462 0.000007673 340.2023999999997 AuxInfo=1/0/N:22,21,24,25,19,20,18,9,17,12,13,11,10,23,16,14,15,26,8,7,4,3,1,2,5,6/E:(3,4)(5,6)(10,11)(16,17)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1,24.1,26.1/rA:40O1O1O1O1OO1NNCC3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s7;s9;s10;;s12;s1s7s12;s2s7s13;s3s8s10;s8;s11s17;s12;s13;s8;s17;s4s11;s19;s20s24;s5s6s23;s9;s9;s18;s19;s20;s21;s21;s21;s22;s22;s22;s24;s25;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000288060 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C18H14N2O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 340.2023999999997 0 1 AuxInfo=1/0/N:22,21,24,25,19,20,18,9,17,12,13,11,10,23,16,14,15,26,8,7,4,3,1,2,5,6/E:(3,4)(5,6)(10,11)(16,17)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1,24.1,26.1/rA:40O1O1O1O1OO1NNCC3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s7;s9;s10;;s12;s1s7s12;s2s7s13;s3s8s10;s8;s11s17;s12;s13;s8;s17;s4s11;s19;s20s24;s5s6s23;s9;s9;s18;s19;s20;s21;s21;s21;s22;s22;s22;s24;s25;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18388.inp" -scrdir="/scratch/" chk=000288060-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 000288060 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 16 16 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000203 0.000055 0.038980 0.010200 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.206718e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2328.4955008282 288 680 288 92 92 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 40 40 40 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 0 340.2023999999997 AuxInfo=1/0/N:22,21,24,25,19,20,18,9,17,12,13,11,10,23,16,14,15,26,8,7,4,3,1,2,5,6/E:(3,4)(5,6)(10,11)(16,17)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1,24.1,26.1/rA:40O1O1O1O1OO1NNCC3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s7;s9;s10;;s12;s1s7s12;s2s7s13;s3s8s10;s8;s11s17;s12;s13;s8;s17;s4s11;s19;s20s24;s5s6s23;s9;s9;s18;s19;s20;s21;s21;s21;s22;s22;s22;s24;s25;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.712692 0.000000 3.801818 5.704496 0.000000 4.734717 5.082562 6.032405 0.000000 5.235362 2.871432 6.448231 2.830605 0.000000 5.615853 3.472846 5.300528 3.446190 2.330660 0.000000 2.384724 2.383311 3.951760 4.178511 3.438380 3.773993 0.000000 4.158879 6.715523 2.350770 5.024451 6.436750 5.354360 4.775905 0.000000 2.986961 2.982143 2.807731 4.329177 3.848504 3.226686 1.479186 3.818055 0.000000 3.021683 4.260936 2.420160 3.661379 4.195028 3.336450 2.511942 2.471740 1.522097 0.000000 3.573378 4.705210 3.663311 2.418367 3.707828 3.067104 3.169607 2.808661 2.610175 1.400241 0.000000 2.489602 3.588285 5.729230 5.059076 4.490724 5.716671 2.333389 6.343882 3.765563 4.482640 4.822363 0.000000 3.586622 2.489636 6.182155 5.168748 3.804448 5.184195 2.331883 6.972024 3.762968 4.776676 5.110407 1.415725 0.000000 1.254332 3.568886 4.278340 4.469519 4.337107 4.991674 1.431900 4.873425 2.569525 3.102671 3.625546 1.497451 2.364645 0.000000 3.564604 1.258104 5.229972 4.662824 3.037599 3.894554 1.427330 6.140371 2.564390 3.762592 4.227193 2.362884 1.495746 2.364602 0.000000 3.423376 5.474043 1.276105 4.874119 5.660523 4.582267 3.602422 1.437540 2.504263 1.468825 2.482239 5.401120 5.886099 3.914036 4.946346 0.000000 4.546920 7.000994 3.633569 4.210382 6.132661 5.215297 5.140158 1.393995 4.370552 2.856175 2.456890 6.558699 7.181706 5.197069 6.422917 2.488312 0.000000 4.292493 6.136328 4.130173 2.838181 4.885697 4.195129 4.482839 2.400336 3.902375 2.459375 1.435486 5.884967 6.361862 4.664956 5.607537 2.855691 1.387543 0.000000 3.196786 4.877406 6.795577 5.911392 5.599830 7.024915 3.710329 7.274544 5.102146 5.674647 5.913658 1.402182 2.458253 2.628654 3.702572 6.474599 7.425833 6.804566 0.000000 4.876761 3.194248 7.560213 6.100989 4.446604 6.126645 3.708461 8.362708 5.098227 6.143245 6.386658 2.458838 1.402376 3.704762 2.627166 7.284023 8.518002 7.627649 2.880544 0.000000 5.086675 7.948707 2.736765 6.476110 7.890883 6.711375 5.969309 1.481345 4.977150 3.811859 4.289486 7.436389 8.154804 5.956303 7.361406 2.477443 2.501300 3.766183 8.276367 9.554383 0.000000 5.758635 8.486176 4.847185 5.181381 7.420717 6.525312 6.603105 2.498213 5.877321 4.365658 3.856841 7.847980 8.563150 6.530892 7.885666 3.849459 1.510011 2.535711 8.582360 9.875823 2.878225 0.000000 4.175657 4.206613 4.986638 1.259443 2.423240 2.459712 3.262068 4.305070 3.165759 2.573936 1.502694 4.651002 4.666663 3.842794 3.864296 3.901446 3.774823 2.475442 5.726882 5.752415 5.786388 5.006864 0.000000 4.585240 5.262209 8.071842 6.737120 6.047269 7.747004 4.689128 8.619542 6.150729 6.864399 7.045276 2.412442 2.797336 3.861829 4.271930 7.769151 8.727417 8.001605 1.419575 2.469453 9.662659 9.896081 6.638541 0.000000 5.263356 4.583126 8.400022 6.820142 5.556063 7.362378 4.688615 9.092643 6.149320 7.060386 7.245940 2.798133 2.412442 4.274391 3.860100 8.114471 9.205641 8.359275 2.469969 1.419425 10.226818 10.473289 6.649699 1.417959 0.000000 4.912337 3.227701 5.425912 2.416676 1.381244 1.250667 3.225326 5.281616 3.112299 3.152102 2.613698 4.842225 4.402897 4.243548 3.340135 4.569700 4.992282 3.800077 6.063893 5.338851 6.728049 6.300796 1.539379 6.771397 6.464202 0.000000 4.030938 2.524349 3.495512 4.477478 3.456626 2.480042 2.082901 4.499352 1.103903 2.194543 3.013642 4.390170 4.037187 3.429758 2.607305 3.231399 4.961767 4.365787 5.782299 5.232765 5.674404 6.460635 3.252132 6.670959 6.443952 2.695288 0.000000 3.140646 3.568996 2.215151 5.372668 4.906434 4.159910 2.122623 3.876705 1.105253 2.121725 3.450060 4.154352 4.252666 2.929309 3.161576 2.446308 4.737971 4.569314 5.417281 5.570411 4.765273 6.198022 4.222079 6.501440 6.564969 4.190213 1.785836 0.000000 5.023157 6.691690 5.221158 2.511100 4.995121 4.532800 5.199807 3.391862 4.785543 3.437064 2.184747 6.395881 6.846186 5.333347 6.188929 3.946663 2.151010 1.091016 7.221508 8.017304 4.649374 2.754058 2.628109 8.340725 8.691498 4.026606 5.157250 5.552183 0.000000 3.056600 5.764216 6.796976 6.190970 6.326600 7.619017 4.247249 7.115765 5.502630 5.857672 6.080957 2.176504 3.451447 2.933835 4.536702 6.471772 7.260224 6.781658 1.094352 3.974848 8.000060 8.291783 6.076346 2.200723 3.468724 6.644401 6.321267 5.738764 7.193591 0.000000 5.763234 3.053170 8.094421 6.508328 4.433215 6.105454 4.244891 8.977257 5.496750 6.638384 6.872599 3.452263 2.177265 4.539190 2.933608 7.841579 9.130873 8.180166 3.974844 1.094345 10.203610 10.525715 6.120152 3.467970 2.200021 5.442057 5.414140 5.991331 8.550605 5.069114 0.000000 5.000882 7.763934 2.161693 7.023334 8.102380 6.895490 5.824769 2.086819 4.794255 3.911849 4.708409 7.317369 8.006625 5.840521 7.196234 2.448438 3.374538 4.486278 8.179800 9.402058 1.099985 3.956537 6.202199 9.554139 10.092702 6.979744 5.505368 4.346130 5.466059 7.931415 10.036462 0.000000 6.101547 8.593156 3.434601 6.940552 8.394921 6.986728 6.771136 2.138884 5.653635 4.447840 4.801297 8.385948 9.017902 6.897851 8.120922 3.185529 2.856503 4.146248 9.281665 10.417499 1.104001 2.909475 6.260867 10.652642 11.157812 7.144361 6.201324 5.477550 4.925555 9.043412 11.007809 1.796230 0.000000 5.185148 8.589746 3.539507 6.789203 8.444495 7.487860 6.456238 2.135165 5.655239 4.463477 4.801440 7.632524 8.505465 6.207077 7.877536 3.233791 2.794104 4.107137 8.310758 9.885844 1.102709 2.783060 6.258192 9.722206 10.422727 7.357255 6.459261 5.469483 4.866429 7.896146 10.620627 1.802898 1.801157 0.000000 5.707054 8.988041 5.080912 5.796738 8.075890 7.358269 6.927893 2.843861 6.321159 4.866541 4.494704 7.931299 8.800405 6.639010 8.264375 4.209107 2.177456 3.258986 8.522456 10.110138 2.882548 1.106195 5.675988 9.871831 10.583938 7.037587 7.040010 6.540983 3.503468 8.097525 10.846625 3.921953 3.101864 2.365989 0.000000 6.582294 9.067121 5.041349 5.990437 8.081061 6.906158 7.281122 2.816521 6.378609 4.890625 4.516983 8.710505 9.360245 7.335742 8.564958 4.194759 2.180138 3.284155 9.516423 10.697947 2.820493 1.105961 5.710905 10.840246 11.369822 6.867176 6.870999 6.607857 3.544663 9.253614 11.299674 3.896977 2.430497 2.878290 1.781222 0.000000 6.237608 8.755166 5.738721 4.859133 7.337257 6.593405 6.986672 3.406051 6.376777 4.864057 4.054045 8.128913 8.803985 6.918536 8.176642 4.633261 2.147239 2.621009 8.820121 10.052170 3.966274 1.100736 4.930897 10.069472 10.622867 6.283666 6.888396 6.850226 2.376844 8.551763 10.680676 5.033152 3.957211 3.852069 1.784584 1.786547 0.000000 5.350524 6.351924 8.953600 7.553801 7.034264 8.791833 5.727121 9.426809 7.173662 7.813190 7.953247 3.409689 3.892395 4.787643 5.365863 8.653890 9.502919 8.815148 2.179927 3.453608 10.413893 10.589092 7.560249 1.095197 2.175318 7.779472 7.737915 7.491022 9.105636 2.535420 4.364927 10.318693 11.430270 10.382520 10.482199 11.567266 10.737803 0.000000 6.353073 5.347815 9.469050 7.683675 6.282299 8.190576 5.726314 10.177770 7.171459 8.114199 8.263948 3.893147 3.409860 5.368298 4.786183 9.193783 10.265161 9.380238 3.454024 2.180038 11.320904 11.523321 7.577502 2.175352 1.095158 7.305939 7.392109 7.587631 9.664925 4.365675 2.534798 11.183224 12.247790 11.514788 11.639178 12.428492 11.637047 2.491377 0.000000 5.880617 2.575490 6.862759 3.795042 0.997484 2.432908 3.825629 7.095120 4.181857 4.766918 4.464831 4.933718 4.000136 4.881849 3.136231 6.203822 6.900012 5.703509 6.077164 4.467582 8.516938 8.226762 3.294568 6.387904 5.696825 1.957587 3.573463 5.156522 5.868992 6.902607 4.218112 8.646094 8.989344 9.145044 8.914625 8.820330 8.185165 7.398934 6.330171 0.000000 C18H14N2O6 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 0 340.2023999999997 AuxInfo=1/0/N:22,21,24,25,19,20,18,9,17,12,13,11,10,23,16,14,15,26,8,7,4,3,1,2,5,6/E:(3,4)(5,6)(10,11)(16,17)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1,24.1,26.1/rA:40O1O1O1O1OO1NNCC3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s7;s9;s10;;s12;s1s7s12;s2s7s13;s3s8s10;s8;s11s17;s12;s13;s8;s17;s4s11;s19;s20s24;s5s6s23;s9;s9;s18;s19;s20;s21;s21;s21;s22;s22;s22;s24;s25;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3507482 0.1452508 0.1281390 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= 17020 NPrTT= 88998 LenC2= 14520 LenP2D= 45708. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 6.04D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 278 278 278 278 278 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1253.06015856978 -1253.08698607739 -0.026827507605 -1253.07972386851 0.007262208881 -1250.19314721674 2.886576651767 -1250.19322236858 -0.000075151837 -1248.64837952104 1.544842847535 -1248.96836787200 -0.319988350955 -1224.87408152272 24.094286349274 -1250.65488625121 -25.780804728481 -1253.11600966017 -2.461123408967 -1253.46857338892 -0.352563728753 -1253.55935037491 -0.090776985990 -1253.63068826680 -0.071337891883 -1253.64931035860 -0.018622091798 -1253.65170841621 -0.002398057613 -1253.65320553247 -0.001497116266 -1253.65371752075 -0.000511988278 -1253.65379430491 -0.000076784160 -1253.65382712315 -0.000032818232 -1253.65382795147 -0.000000828328 -1253.65382890042 -0.000000948945 -1253.65382906220 -0.000000161781 -1253.65382907236 -0.000000010164 -1253.65382907439 -0.000000002027 -1253.65382907487 -0.000000000478 -1253.65382907500 -0.000000000136 -1253.65382907496 0.000000000044 -1253.65382907 27 1.247933720982e+03 -7.586423457114e+03 2.756340406229e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=878306566. IVT= 271390 IEndB= 271390 NGot= 939524096 MDV= 73286171 LenX= 73286171 LenY= 73202786 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523404 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=878047226. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.80D-14 1.00D-09 XBig12= 6.93D+02 1.32D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.80D-14 1.00D-09 XBig12= 3.66D+02 3.81D+00. 120 vectors produced by pass 2 Test12= 1.80D-14 1.00D-09 XBig12= 1.42D+00 1.03D-01. 120 vectors produced by pass 3 Test12= 1.80D-14 1.00D-09 XBig12= 1.19D-03 1.88D-03. 101 vectors produced by pass 4 Test12= 1.80D-14 1.00D-09 XBig12= 2.73D-07 3.91D-05. 26 vectors produced by pass 5 Test12= 1.80D-14 1.00D-09 XBig12= 2.51D-11 3.77D-07. 3 vectors produced by pass 6 Test12= 1.80D-14 1.00D-09 XBig12= 6.19D-15 9.35D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 610 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 232.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 310.753 26.100 196.805 1.884 -12.621 191.075 545.903 89.326 434.272 -8.298 -34.235 493.705 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5500.800S 2018-04-14T23:51:20.000+02:00 -18.82824 -18.79130 -18.78927 -18.77813 -18.77659 -18.73650 -14.07503 -14.06644 -10.05677 -10.03542 -10.03298 -10.02394 -10.00785 -9.97978 -9.95011 -9.94973 -9.94627 -9.94571 -9.94499 -9.94186 -9.94133 -9.94026 -9.94019 -9.93997 -9.92338 -9.91953 -1.03928 -0.99380 -0.98360 -0.97640 -0.95885 -0.95690 -0.89385 -0.89128 -0.81546 -0.78232 -0.74473 -0.72752 -0.71370 -0.68501 -0.68049 -0.65075 -0.63748 -0.62437 -0.59680 -0.58934 -0.57077 -0.56441 -0.52982 -0.52081 -0.49529 -0.48116 -0.47531 -0.45735 -0.45031 -0.44238 -0.44174 -0.43904 -0.43276 -0.41901 -0.41633 -0.41097 -0.40517 -0.40095 -0.39345 -0.39288 -0.38927 -0.38349 -0.37630 -0.37529 -0.37368 -0.36498 -0.35909 -0.35590 -0.35209 -0.34993 -0.34632 -0.34075 -0.33808 -0.33231 -0.29988 -0.29240 -0.27603 -0.27238 -0.26370 -0.25988 -0.25240 -0.24646 -0.23191 -0.22606 -0.21204 -0.19718 -0.13613 -0.12854 -0.08598 -0.08108 -0.04343 -0.02654 -0.01993 0.00657 0.03475 0.05658 0.06215 0.06743 0.08520 0.09344 0.09458 0.09826 0.10514 0.10866 0.11481 0.12041 0.12223 0.12348 0.12483 0.12859 0.13551 0.14154 0.15739 0.16118 0.16520 0.17327 0.18049 0.18134 0.18529 0.18893 0.20237 0.20455 0.21017 0.21262 0.21699 0.21959 0.22464 0.23302 0.24128 0.24690 0.25542 0.25819 0.25900 0.26181 0.26630 0.26930 0.27682 0.28064 0.28875 0.29567 0.29977 0.31022 0.31845 0.31872 0.32399 0.33244 0.33356 0.33656 0.34705 0.35006 0.35304 0.35699 0.36272 0.36437 0.37181 0.37277 0.38045 0.38591 0.39296 0.40082 0.40364 0.41672 0.41831 0.42476 0.43100 0.43707 0.44570 0.45265 0.45787 0.46727 0.46958 0.48031 0.48429 0.49242 0.49781 0.51086 0.51459 0.52031 0.53274 0.53686 0.55019 0.56263 0.56558 0.58063 0.59020 0.59851 0.60308 0.61439 0.62959 0.63882 0.65422 0.66546 0.67810 0.68540 0.69709 0.71842 0.72301 0.74028 0.74540 0.75421 0.77653 0.79154 0.80116 0.80848 0.81994 0.82546 0.84226 0.84610 0.85196 0.85942 0.86731 0.87752 0.88043 0.89768 0.91239 0.92163 0.93207 0.94859 0.96275 0.97168 0.98030 0.98952 0.99326 1.00525 1.01602 1.02268 1.03496 1.04034 1.06288 1.07491 1.08842 1.10301 1.11323 1.14178 1.14626 1.15828 1.15994 1.16711 1.18628 1.19271 1.22207 1.23073 1.24650 1.27295 1.32888 1.35878 1.36137 1.43568 1.44652 1.51091 1.64516 1.66886 1.68609 1.71105 1.74436 1.78438 22.23503 22.32127 22.45836 22.46333 22.49825 22.54044 22.55127 22.55510 22.56266 22.56849 22.59351 22.61577 22.64038 22.66420 22.66781 22.70175 22.76410 22.76770 31.47974 31.49858 41.45800 41.51002 41.52607 41.54050 41.56070 41.58287 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 O O O O O O N N 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 -0.181947 -0.223808 -0.287192 -0.161917 -0.377425 -0.192743 -0.253093 -0.195766 -0.560154 0.229047 0.262462 0.181360 0.220477 0.105921 0.100906 0.067980 0.359515 -0.470897 -0.353192 -0.361119 -0.626913 -0.759560 0.008356 -0.208742 -0.211324 0.097003 0.291342 0.314742 0.271283 0.270353 0.268824 0.296286 0.236435 0.234571 0.240622 0.236447 0.248967 0.239800 0.239726 0.403370 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 O O O O O O N N C C C C C C C C C C C C C C C C C C -0.181947 -0.223808 -0.287192 -0.161917 0.025945 -0.192743 -0.253093 -0.195766 0.045930 0.229047 0.262462 0.181360 0.220477 0.105921 0.100906 0.067980 0.359515 -0.199614 -0.082839 -0.092296 0.140379 -0.033525 0.008356 0.031058 0.028402 0.097003 0.00000 5.38110796e-03 -8.26028436e-01 1.16495161e+00 3.10752941e+02 2.61001473e+01 1.96804894e+02 1.88428307e+00 -1.26207628e+01 1.91074562e+02 -7.4694 0.0006 0.0008 0.0008 2.6825 5.5399 18.8496 33.4021 41.1697 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.6361 33.3663 41.1618 54.4968 66.9624 77.1003 91.5539 102.9200 116.3352 120.9677 143.8823 157.4548 165.5396 174.3771 202.3722 222.2019 240.8507 259.0742 269.4020 279.3571 304.8401 332.6165 338.2653 341.4337 370.7185 372.6762 405.9993 411.3376 455.1717 493.9193 497.5533 516.3625 521.8681 533.9802 570.7681 593.6324 600.6621 612.8067 635.6109 659.1934 673.8566 692.8789 699.0604 707.7741 728.5430 762.3233 783.8194 788.5343 794.5546 802.3790 849.5715 853.8384 906.4687 908.5382 934.9403 948.3202 974.0136 998.7049 1006.4336 1014.9661 1024.1770 1034.6854 1045.6688 1070.5729 1081.9405 1117.7880 1134.4814 1146.1736 1167.2428 1171.4927 1193.6884 1205.9758 1211.6833 1240.0528 1282.1391 1288.5403 1314.1544 1322.4892 1352.6843 1383.0926 1396.7246 1407.2167 1417.6540 1439.9986 1454.3789 1454.9351 1458.0357 1463.1103 1481.4934 1490.4508 1500.6113 1541.6215 1563.5054 1577.4188 1616.5104 1616.6014 1623.6197 1626.9580 1629.5598 1674.6677 2983.9279 2999.4852 3011.1081 3058.5578 3068.9335 3091.7293 3112.7036 3125.5171 3140.7518 3154.2986 3165.8483 3175.6507 3191.3048 3496.6338 7.3815 5.4779 7.3052 8.1841 6.2288 8.4164 1.1608 3.4604 6.0036 6.3193 5.7649 4.4861 6.3781 7.8974 2.4643 1.6563 6.6880 6.8061 5.1700 4.6028 4.5425 3.3884 4.8096 3.8920 5.1210 5.4937 3.8386 3.5322 4.8455 5.3735 6.2208 4.9339 6.4827 3.7722 3.5488 3.9895 3.4877 4.2699 3.9282 4.8118 5.9736 6.1755 6.2307 3.3781 4.3721 7.4691 6.0624 5.2125 1.8048 3.5538 1.6106 5.2179 1.4075 5.3620 2.7847 4.3660 1.4155 2.7277 1.3506 1.8831 1.7734 4.3764 1.5260 2.5555 2.8759 1.3283 2.9941 2.8344 1.2550 2.0144 3.8866 3.0888 2.7311 1.8217 1.4707 1.5141 2.4126 5.0595 2.8368 1.6112 2.1545 1.3203 6.0757 1.5044 2.4649 2.7379 1.1114 1.0463 1.2120 1.1250 1.0519 6.4130 8.4940 12.1919 9.0033 7.7564 9.6012 10.0975 7.2934 12.0570 1.0388 1.0341 1.0606 1.0974 1.1003 1.1018 1.0974 1.1001 1.0865 1.0906 1.0956 1.1004 1.0924 1.0639 0.0015 0.0036 0.0073 0.0143 0.0165 0.0295 0.0057 0.0216 0.0479 0.0545 0.0703 0.0655 0.1030 0.1415 0.0595 0.0482 0.2286 0.2692 0.2211 0.2116 0.2487 0.2209 0.3242 0.2673 0.4147 0.4496 0.3728 0.3521 0.5915 0.7724 0.9074 0.7751 1.0402 0.6337 0.6812 0.8283 0.7414 0.9447 0.9350 1.2319 1.5982 1.7468 1.7940 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