Gaussian 09 GINC-KIMIK2079 CBGUSER 000272074 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 230.19929999999988 0 1 AuxInfo=1/0/N:18,19,15,14,10,9,11,12,5,7,16,17,6,8,4,2,13,3,1/E:(1,2)(7,8)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3/rA:38NC3C3C3CCC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s2s5;s6;s3;s4;s8;s8;s1;s9;s10s14;s11s13;s12s13;s1;s1;s5;s5;s6;s6;s7;s9;s10;s11;s12;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2893.inp" -scrdir="/scratch/" chk=000272074.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000272074 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 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 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 (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 1 1 1 2 2 2 3 3 4 4 5 5 5 6 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 18 18 18 19 19 19 13 18 19 3 6 7 4 9 5 10 7 20 21 8 22 23 24 11 12 14 25 15 26 16 27 17 28 16 17 15 29 30 31 32 33 34 35 36 37 38 1.4325 1.4907 1.4906 1.4796 1.4917 1.3545 1.4287 1.3879 1.5095 1.3849 1.516 1.1061 1.1056 1.5066 1.1129 1.1119 1.0734 1.4035 1.4009 1.4054 1.0871 1.4064 1.0861 1.3917 1.091 1.3943 1.0892 1.4145 1.4124 1.3963 1.0884 1.0886 1.0877 1.0873 1.1019 1.1008 1.1044 1.1008 1.102 1.1042 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 18 3 3 6 2 2 4 3 3 5 4 4 4 7 7 20 2 2 2 8 8 22 2 2 5 6 6 11 3 3 14 4 4 15 8 8 16 8 8 17 1 1 16 9 9 15 10 10 14 11 11 13 12 12 13 1 1 1 33 33 34 1 1 1 36 36 37 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 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 18 18 18 19 19 19 19 19 19 18 19 19 6 7 7 4 9 9 5 10 10 7 20 21 20 21 21 8 22 23 22 23 23 5 24 24 11 12 12 14 25 25 15 26 26 16 27 27 17 28 28 16 17 17 15 29 29 14 30 30 13 31 31 13 32 32 33 34 35 34 35 35 36 37 38 37 38 38 115.7825 115.8345 110.9831 123.4941 109.1626 127.3434 107.8778 131.6963 120.4259 108.8821 120.956 130.1618 102.7822 111.9198 112.0458 111.5565 111.7406 106.8955 112.0068 110.447 109.5828 109.1122 110.6445 104.8069 111.2952 127.8551 120.8481 120.5254 120.6024 118.8675 118.4275 121.1424 120.4301 118.216 121.3262 120.4578 120.8626 119.5723 119.5628 120.8554 120.0227 119.1219 120.5062 120.716 118.4649 120.9723 119.3021 119.7255 121.0023 119.2576 119.7402 120.4755 119.0728 120.4474 120.4724 118.9765 120.5463 109.3722 113.9477 109.3829 108.5809 106.8 108.5101 113.9662 109.375 109.3518 108.549 108.5668 106.7831 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 19 19 13 13 13 19 19 19 13 13 13 18 18 18 6 6 7 7 3 3 3 7 7 7 3 3 6 6 2 2 9 9 2 2 4 4 3 3 3 10 10 10 3 3 5 5 4 4 20 20 21 21 2 2 22 22 23 23 6 6 12 12 6 6 11 11 3 3 25 25 4 4 26 26 8 8 27 27 8 8 28 28 1 1 17 17 1 1 16 16 9 9 29 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 13 13 13 13 18 18 18 18 18 18 19 19 19 19 19 19 3 3 3 3 6 6 6 6 6 6 7 7 7 7 4 4 4 4 9 9 9 9 5 5 5 5 5 5 10 10 10 10 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 15 15 15 15 16 17 16 17 33 34 35 33 34 35 36 37 38 36 37 38 4 9 4 9 8 22 23 8 22 23 5 24 5 24 5 10 5 10 14 25 14 25 7 20 21 7 20 21 15 26 15 26 2 24 2 24 2 24 11 12 11 12 11 12 16 27 16 27 17 28 17 28 15 29 15 29 14 30 14 30 13 31 13 31 13 32 13 32 11 31 11 31 12 32 12 32 10 30 10 30 27.6485 -158.8741 160.1579 -26.3647 -174.9114 63.3703 -58.2645 50.3736 -71.3448 167.0204 -63.0322 175.2759 58.6656 71.6574 -50.0345 -166.6448 179.9603 -0.0919 -0.0455 179.9023 98.2961 -23.5462 -138.5149 -81.697 156.4607 41.492 -0.0085 -179.5533 179.9854 0.4407 0.0806 -179.9862 -179.8742 0.059 -179.9924 0.0299 -0.05 179.9723 -0.0818 119.7467 -120.1911 179.9932 -60.1784 59.8839 -0.0265 179.9873 179.8908 -0.0954 0.0551 179.6364 -120.0247 59.5566 120.375 -60.0437 -56.3861 124.4084 66.2177 -112.9878 -178.9738 1.8207 -179.1911 1.362 0.028 -179.4189 179.1419 -0.9246 -0.0766 179.8569 0.0112 -179.972 179.9891 0.006 -0.0126 179.9883 179.9737 -0.0254 0.2533 179.5038 179.7003 -1.0492 -0.1566 -179.3645 179.9094 0.7014 173.1454 -6.0947 -0.4766 -179.7167 -173.1796 6.0159 0.4285 179.624 0.0206 -179.9802 -179.9962 0.0029 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 215 228 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 38 38 38 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= 11628 NPrTT= 59109 LenC2= 10181 LenP2D= 32836. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 5.16D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 215 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00067 0.00072 0.00395 0.00592 0.00773 0.00923 0.01259 0.01448 0.01450 0.01502 0.01601 0.01677 0.01803 0.01961 0.02022 0.02032 0.02065 0.02075 0.02082 0.02089 0.02114 0.02126 0.02143 0.02147 0.02164 0.02188 0.02227 0.04746 0.05469 0.06524 0.06905 0.06936 0.07066 0.07074 0.07299 0.08480 0.09453 0.10453 0.13562 0.14832 0.15794 0.15970 0.15991 0.16000 0.16000 0.16001 0.16003 0.16013 0.16035 0.16036 0.16065 0.16113 0.16189 0.16520 0.21742 0.22000 0.22041 0.22542 0.22838 0.23074 0.23465 0.24366 0.24486 0.24817 0.24916 0.24993 0.27081 0.29838 0.30574 0.31782 0.32251 0.32339 0.32449 0.32643 0.33039 0.33098 0.33279 0.33396 0.33462 0.33491 0.33611 0.33810 0.33891 0.34558 0.34742 0.34870 0.34947 0.34989 0.35078 0.35182 0.35280 0.35765 0.37219 0.37268 0.37545 0.40154 0.41761 0.42000 0.43526 0.44813 0.45061 0.45217 0.45724 0.46537 0.46742 0.47215 0.49593 0.52059 RFO step: Lambda=-1.58088292D-08. 1 2 0.00106905 0.00000067 0.00000233 0.00000229 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 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 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 2.65092 2.77013 2.76960 2.80237 2.86700 2.59685 2.70130 2.67265 2.87454 2.65372 2.87460 2.09656 2.09593 2.89817 2.09829 2.09008 2.06645 2.67963 2.67669 2.67529 2.07198 2.68270 2.07223 2.66113 2.07124 2.66303 2.07517 2.70430 2.70223 2.67794 2.07144 2.07111 2.06748 2.06721 2.08211 2.09793 2.09742 2.09866 2.08208 2.09732 2.09379 2.09360 2.09556 2.17300 1.89181 2.21837 1.89894 2.28346 2.10075 1.89558 2.10741 2.28018 1.79433 1.95478 1.95708 1.95019 1.95509 1.85513 2.00916 1.89613 1.90630 1.90662 1.89076 1.84818 1.94407 2.18860 2.15049 2.13690 2.10123 2.04486 2.07223 2.11047 2.10048 2.07466 2.11130 2.09723 2.12476 2.08822 2.07013 2.13037 2.08183 2.07097 2.11845 2.11849 2.04624 2.10776 2.09039 2.08503 2.10355 2.09189 2.08775 2.11268 2.07114 2.09936 2.10742 2.07378 2.10197 1.91092 1.95442 1.95293 1.88199 1.88113 1.87964 1.95635 1.91079 1.95161 1.88197 1.87934 1.88092 0.01584 -3.12222 3.13403 -0.00403 3.13810 1.05167 -1.06068 0.01993 -2.06649 2.10434 -1.07271 3.12293 1.03970 2.04546 -0.04209 -2.12532 -3.13888 0.01174 0.00210 -3.13047 1.59470 -0.54919 -2.55750 -1.54616 2.59313 0.58483 -0.00723 -3.14136 3.13373 -0.00040 0.00378 -3.13259 3.13746 0.00109 3.12860 -0.01229 -0.00309 3.13920 -0.00755 2.08857 -2.11064 3.12814 -1.05893 1.02504 0.00121 3.14078 -3.13387 0.00570 0.00915 -3.13971 -2.09014 1.04418 2.11361 -1.03525 -0.71152 2.45168 1.42676 -1.69322 -2.85086 0.31235 -3.11539 0.03974 0.00525 -3.12281 3.11471 -0.03115 -0.00638 3.13095 0.00283 -3.13978 -3.13945 0.00112 -0.00147 3.14000 -3.14106 0.00041 0.00170 -3.13774 3.12989 -0.00955 0.00055 3.13611 -3.13680 -0.00124 3.13751 -0.00627 -0.00748 3.13192 -3.13861 0.00911 0.00637 -3.12909 -0.00056 3.14115 -3.14114 0.00058 0.00000 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 0.00004 0.00004 0.00002 -0.00002 -0.00003 0.00004 -0.00005 -0.00001 -0.00004 0.00008 -0.00001 -0.00001 0.00004 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00007 0.00000 0.00006 0.00000 0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00006 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00003 0.00000 0.00001 0.00006 -0.00004 -0.00008 -0.00006 0.00000 0.00006 0.00001 -0.00003 0.00001 -0.00001 -0.00003 0.00004 0.00000 0.00005 0.00002 -0.00009 -0.00002 0.00005 0.00009 -0.00005 -0.00001 0.00000 -0.00004 0.00000 0.00000 0.00017 -0.00017 0.00003 -0.00005 0.00002 0.00001 0.00005 -0.00006 0.00002 0.00004 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0.00002 0.00004 -0.00070 -0.00082 0.00029 0.00018 0.00017 0.00021 0.00023 -0.00083 -0.00079 -0.00077 0.00040 0.00053 0.00043 0.00140 0.00153 0.00142 -0.00009 0.00000 0.00015 0.00024 -0.00035 -0.00049 -0.00046 -0.00064 -0.00078 -0.00074 -0.00029 -0.00014 -0.00004 0.00011 0.00004 -0.00002 -0.00004 -0.00010 -0.00005 -0.00002 0.00005 0.00008 -0.00020 -0.00013 -0.00014 -0.00013 -0.00007 -0.00008 0.00006 0.00004 -0.00002 -0.00003 0.00030 0.00016 0.00025 0.00010 0.00024 0.00010 0.00090 0.00095 0.00102 0.00108 0.00100 0.00106 0.00005 0.00003 -0.00001 -0.00003 0.00005 0.00005 0.00010 0.00010 0.00004 0.00000 0.00001 -0.00003 0.00003 -0.00001 0.00005 0.00000 -0.00013 -0.00008 -0.00011 -0.00005 -0.00005 0.00001 -0.00005 0.00001 0.00007 0.00001 0.00018 0.00012 0.00002 -0.00004 -0.00009 -0.00015 -0.00008 -0.00004 -0.00004 0.00001 -0.00001 0.00004 0.00006 0.00004 -0.00004 -0.00003 0.00004 -0.00004 -0.00003 -0.00003 0.00006 0.00000 -0.00001 0.00007 0.00002 -0.00001 0.00000 -0.00001 0.00003 0.00005 0.00000 0.00004 0.00000 0.00004 -0.00003 -0.00001 0.00000 -0.00004 0.00000 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00006 -0.00001 0.00003 0.00005 0.00000 -0.00003 -0.00002 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00007 -0.00002 -0.00005 -0.00005 0.00004 0.00017 -0.00004 -0.00009 0.00005 -0.00012 0.00000 0.00002 0.00011 -0.00013 0.00019 -0.00017 -0.00002 0.00001 0.00004 -0.00005 0.00002 0.00005 -0.00007 0.00000 0.00005 -0.00004 0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00001 0.00000 -0.00007 0.00007 -0.00001 -0.00007 0.00008 0.00001 -0.00003 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00012 0.00012 -0.00002 0.00001 0.00001 -0.00021 -0.00002 0.00022 -0.00004 0.00003 0.00004 -0.00075 -0.00103 0.00038 0.00009 -0.00032 -0.00022 -0.00023 -0.00145 -0.00135 -0.00136 0.00123 0.00143 0.00127 0.00236 0.00256 0.00240 -0.00021 0.00001 0.00011 0.00032 -0.00100 -0.00116 -0.00110 -0.00137 -0.00154 -0.00148 -0.00025 -0.00011 0.00007 0.00021 0.00008 0.00009 -0.00011 -0.00010 -0.00019 -0.00013 0.00005 0.00011 -0.00021 -0.00023 -0.00014 -0.00022 -0.00024 -0.00015 0.00006 0.00006 0.00007 0.00007 0.00029 0.00015 0.00023 0.00009 0.00023 0.00010 0.00116 0.00128 0.00128 0.00140 0.00125 0.00136 -0.00011 -0.00019 -0.00022 -0.00030 0.00014 0.00018 0.00025 0.00029 0.00004 0.00002 -0.00002 -0.00004 0.00004 -0.00001 0.00004 -0.00001 -0.00016 -0.00031 -0.00007 -0.00023 0.00010 0.00041 0.00006 0.00037 0.00022 0.00038 0.00049 0.00065 -0.00019 -0.00051 -0.00046 -0.00078 -0.00009 -0.00004 -0.00006 -0.00001 2.65090 2.77017 2.76966 2.80241 2.86696 2.59682 2.70134 2.67261 2.87451 2.65369 2.87467 2.09656 2.09591 2.89824 2.09831 2.09007 2.06645 2.67962 2.67672 2.67534 2.07198 2.68274 2.07223 2.66116 2.07121 2.66302 2.07517 2.70426 2.70222 2.67788 2.07143 2.07111 2.06748 2.06720 2.08210 2.09791 2.09742 2.09860 2.08206 2.09735 2.09384 2.09360 2.09553 2.17298 1.89180 2.21840 1.89894 2.28346 2.10075 1.89558 2.10739 2.28019 1.79433 1.95486 1.95706 1.95015 1.95504 1.85517 2.00933 1.89610 1.90622 1.90667 1.89064 1.84818 1.94408 2.18871 2.15037 2.13709 2.10106 2.04484 2.07224 2.11051 2.10043 2.07468 2.11134 2.09716 2.12475 2.08826 2.07009 2.13040 2.08180 2.07098 2.11847 2.11846 2.04625 2.10776 2.09032 2.08511 2.10355 2.09182 2.08782 2.11269 2.07111 2.09939 2.10741 2.07378 2.10198 1.91092 1.95429 1.95305 1.88197 1.88114 1.87964 1.95614 1.91076 1.95183 1.88193 1.87937 1.88095 0.01509 -3.12325 3.13441 -0.00393 3.13778 1.05145 -1.06090 0.01849 -2.06784 2.10299 -1.07147 3.12436 1.04097 2.04783 -0.03953 -2.12292 -3.13909 0.01175 0.00221 -3.13014 1.59371 -0.55036 -2.55860 -1.54753 2.59159 0.58335 -0.00748 -3.14147 3.13381 -0.00019 0.00386 -3.13250 3.13735 0.00099 3.12842 -0.01242 -0.00304 3.13931 -0.00775 2.08834 -2.11078 3.12791 -1.05917 1.02489 0.00127 3.14083 -3.13379 0.00577 0.00944 -3.13956 -2.08991 1.04428 2.11384 -1.03515 -0.71036 2.45296 1.42805 -1.69182 -2.84961 0.31371 -3.11549 0.03955 0.00504 -3.12311 3.11486 -0.03097 -0.00613 3.13123 0.00288 -3.13977 -3.13947 0.00108 -0.00144 3.13998 -3.14102 0.00040 0.00154 -3.13805 3.12982 -0.00977 0.00064 3.13652 -3.13674 -0.00087 3.13773 -0.00590 -0.00699 3.13257 -3.13880 0.00860 0.00591 -3.12987 -0.00065 3.14111 -3.14120 0.00057 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000005 0.004672 0.001069 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.645090e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 2 2 2 3 3 4 4 5 5 5 6 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 18 18 18 19 19 19 13 18 19 3 6 7 4 9 5 10 7 20 21 8 22 23 24 11 12 14 25 15 26 16 27 17 28 16 17 15 29 30 31 32 33 34 35 36 37 38 1.4028 1.4659 1.4656 1.483 1.5171 1.3742 1.4295 1.4143 1.5211 1.4043 1.5212 1.1095 1.1091 1.5336 1.1104 1.106 1.0935 1.418 1.4164 1.4157 1.0964 1.4196 1.0966 1.4082 1.0961 1.4092 1.0981 1.4311 1.43 1.4171 1.0962 1.096 1.0941 1.0939 1.1018 1.1102 1.1099 1.1106 1.1018 1.1099 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 18 3 3 6 2 2 4 3 3 5 4 4 4 7 7 20 2 2 2 8 8 22 2 2 5 6 6 11 3 3 14 4 4 15 8 8 16 8 8 17 1 1 16 9 9 15 10 10 14 11 11 13 12 12 13 1 1 1 33 33 34 1 1 1 36 36 37 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 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 18 18 18 19 19 19 19 19 19 18 19 19 6 7 7 4 9 9 5 10 10 7 20 21 20 21 21 8 22 23 22 23 23 5 24 24 11 12 12 14 25 25 15 26 26 16 27 27 17 28 28 16 17 17 15 29 29 14 30 30 13 31 31 13 32 32 33 34 35 34 35 35 36 37 38 37 38 38 119.9651 119.9545 120.0668 124.5039 108.3929 127.1032 108.8013 130.8329 120.3639 108.6086 120.7457 130.6448 102.8078 112.0009 112.1323 111.7377 112.0186 106.2909 115.1164 108.6405 109.2232 109.2411 108.3323 105.8928 111.3868 125.3975 123.2143 122.4355 120.3916 117.1619 118.7303 120.9209 120.3488 118.8692 120.9684 120.1623 121.7396 119.646 118.61 122.0615 119.2802 118.6579 121.3782 121.3805 117.241 120.7659 119.7704 119.4636 120.5247 119.8563 119.619 121.0475 118.6677 120.2847 120.7464 118.8186 120.4341 109.4874 111.9798 111.8945 107.8299 107.7807 107.6952 112.0906 109.48 111.8192 107.829 107.6783 107.7685 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 19 19 13 13 13 19 19 19 13 13 13 18 18 18 6 6 7 7 3 3 3 7 7 7 3 3 6 6 2 2 9 9 2 2 4 4 3 3 3 10 10 10 3 3 5 5 4 4 20 20 21 21 2 2 22 22 23 23 6 6 12 12 6 6 11 11 3 3 25 25 4 4 26 26 8 8 27 27 8 8 28 28 1 1 17 17 1 1 16 16 9 9 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 13 13 13 13 18 18 18 18 18 18 19 19 19 19 19 19 3 3 3 3 6 6 6 6 6 6 7 7 7 7 4 4 4 4 9 9 9 9 5 5 5 5 5 5 10 10 10 10 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 15 15 15 16 17 16 17 33 34 35 33 34 35 36 37 38 36 37 38 4 9 4 9 8 22 23 8 22 23 5 24 5 24 5 10 5 10 14 25 14 25 7 20 21 7 20 21 15 26 15 26 2 24 2 24 2 24 11 12 11 12 11 12 16 27 16 27 17 28 17 28 15 29 15 29 14 30 14 30 13 31 13 31 13 32 13 32 11 31 11 31 12 32 12 32 10 30 10 0.9075 -178.8899 179.5667 -0.2307 179.7998 60.2563 -60.7723 1.1422 -118.4014 120.5701 -61.4615 178.9305 59.5703 117.1963 -2.4117 -121.7719 -179.8446 0.6725 0.1202 -179.3627 91.3698 -31.4663 -146.5338 -88.5884 148.5755 33.508 -0.414 -179.9866 179.5497 -0.0229 0.2168 -179.4842 179.7634 0.0624 179.2559 -0.7043 -0.1768 179.863 -0.4323 119.6665 -120.9309 179.229 -60.6722 58.7304 0.0692 179.9532 -179.5573 0.3267 0.5242 -179.8922 -119.7562 59.8274 121.101 -59.3154 -40.7672 140.4711 81.7476 -97.0141 -163.3421 17.8962 -178.4985 2.277 0.3009 -178.9236 178.4599 -1.7847 -0.3655 179.3899 0.1623 -179.8963 -179.8773 0.0641 -0.0843 179.9085 -179.9693 0.0236 0.0974 -179.7792 179.3296 -0.547 0.0314 179.6857 -179.7255 -0.0712 179.7659 -0.3595 -0.4286 179.446 -179.8293 0.522 0.3652 -179.2835 -0.0323 179.9748 -179.9739 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 230.19929999999988 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6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 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 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1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.15934 0.83091 0.82562 0.77444 0.94888 0.94197 1.13180 0.11043 0.09653 0.35247 1.17440 0.81384 0.75915 0.34778 0.84860 0.86416 0.88054 -0.02515 -0.01260 -0.06633 1.17436 0.81371 0.75577 0.46756 0.85256 0.88145 0.88057 0.03393 0.04876 -0.03269 1.17437 0.81379 0.75641 0.38970 0.86878 0.86703 0.86071 -0.00016 0.00766 -0.03438 1.17422 0.81417 0.72525 0.65874 0.89713 0.88881 0.91731 0.18141 0.15280 0.17759 1.17416 0.81411 0.71534 0.74486 0.88465 0.93058 0.90209 0.10363 0.29789 0.18671 1.17437 0.81401 0.74660 0.57528 0.84224 0.89766 0.86838 0.17831 0.23631 0.11772 1.17434 0.81398 0.75432 0.35598 0.89491 0.90884 0.80470 -0.12980 -0.29799 0.14880 1.17431 0.81400 0.74973 0.53466 0.87258 0.88035 0.89132 0.18486 0.11745 0.20485 1.17433 0.81403 0.74951 0.54897 0.87377 0.87921 0.88861 0.17646 0.10134 0.21508 1.17434 0.81391 0.74943 0.56182 0.93313 0.91817 0.78230 0.15618 0.11639 0.21176 1.17436 0.81397 0.74942 0.56074 0.91848 0.92475 0.78645 0.13542 0.21082 0.24424 1.17441 0.81404 0.76633 0.33081 0.84236 0.92016 0.80983 -0.13512 -0.17681 0.18994 1.17438 0.81411 0.75420 0.51433 0.85561 0.88590 0.87999 0.07701 0.17905 0.12155 1.17438 0.81415 0.75486 0.50762 0.86957 0.88130 0.87093 0.17917 0.13449 0.05518 1.17429 0.81404 0.74690 0.52542 0.91237 0.92176 0.81458 0.05217 0.16166 0.24668 1.17429 0.81406 0.74667 0.51977 0.93386 0.90474 0.81096 0.15021 0.07192 0.23257 1.17427 0.81433 0.73412 0.70167 0.95435 0.83687 0.89126 0.22868 0.13137 0.18000 1.17427 0.81433 0.73413 0.70127 0.86298 0.88396 0.93564 0.16689 0.16618 0.20848 0.50499 0.25917 0.50530 0.25923 0.51028 0.26906 0.51075 0.26109 0.52344 0.22058 0.52033 0.23151 0.52108 0.23216 0.51952 0.23287 0.52091 0.24988 0.52001 0.25313 0.51988 0.25354 0.52061 0.25898 0.52100 0.25821 0.51380 0.26219 0.51369 0.26457 0.51490 0.25363 0.51368 0.26509 0.51374 0.26198 0.51486 0.25407 -1.2925 0.2191 1.7235 2.1654 -98.8703 -104.1501 -110.5775 -1.1083 -3.0044 0.1558 5.6623 0.3825 -6.0448 -1.1083 -3.0044 0.1558 -45.2131 8.8789 11.0813 7.7004 -10.0911 66.4870 26.8102 3.9114 -1.6611 21.8951 -6990.1448 -1215.2066 -674.8333 -11.7712 -13.4887 61.0111 26.5987 41.2560 33.9273 -1355.9123 -1368.9939 -315.8314 -25.6832 -0.7593 26.8710 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.19929999999988 AuxInfo=1/0/N:18,19,15,14,10,9,11,12,5,7,16,17,6,8,4,2,13,3,1/E:(1,2)(7,8)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3/rA:38NC3C3C3CCC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s2s5;s6;s3;s4;s8;s8;s1;s9;s10s14;s11s13;s12s13;s1;s1;s5;s5;s6;s6;s7;s9;s10;s11;s12;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.642660 0.000000 7.311880 1.482950 0.000000 8.249788 2.368312 1.429467 0.000000 8.272070 2.393106 2.396866 1.521140 0.000000 5.828221 1.517150 2.655147 3.825586 3.871321 0.000000 7.252313 1.374194 2.318097 2.377761 1.521175 2.589507 0.000000 4.295096 2.574693 3.542868 4.678991 4.714064 1.533644 3.469459 0.000000 7.461128 2.634788 1.414303 2.467291 3.741865 3.272100 3.702579 3.983519 0.000000 9.209354 3.702442 2.463306 1.404291 2.658704 5.081586 3.766463 5.873470 2.862328 0.000000 3.757507 3.076010 3.563904 4.609642 4.876458 2.587584 3.962194 1.417998 3.786048 5.603564 0.000000 3.755192 3.787528 4.911974 6.003854 5.845546 2.560540 4.467100 1.416443 5.363280 7.247582 2.418849 0.000000 1.402805 5.274387 6.003970 6.994485 7.019251 4.425492 5.939920 2.892295 6.214788 8.020280 2.471772 2.468010 0.000000 8.513212 3.869947 2.435028 2.817408 4.318340 4.675745 4.708447 5.335111 1.415702 2.463147 4.945981 6.728346 7.352435 0.000000 9.323583 4.283380 2.820525 2.431542 3.903458 5.419412 4.736251 6.140909 2.462694 1.419623 5.738456 7.554215 8.173613 1.417104 0.000000 2.471095 4.446159 4.909678 5.861493 6.075526 3.885557 5.196727 2.468741 5.036626 6.770889 1.408209 2.806122 1.431052 6.070692 6.856377 0.000000 2.470165 4.972648 5.972439 7.023578 6.887577 3.870515 5.597801 2.472113 6.321635 8.198233 2.812637 1.409215 1.429956 7.608485 8.450482 2.442549 0.000000 1.465887 7.293695 7.726757 8.565975 8.718499 6.686902 7.903379 5.184379 7.758547 9.355154 4.288721 4.951661 2.484124 8.624212 9.376781 2.880574 3.807253 0.000000 1.465611 7.640059 8.469313 9.432800 9.328832 6.677219 8.186596 5.185651 8.679551 10.476700 4.955182 4.288829 2.483751 9.808506 10.643481 3.807993 2.879631 2.539605 0.000000 8.217785 3.150981 3.162114 2.192990 1.109454 4.559866 2.189737 5.118703 4.439476 3.041493 5.084898 6.193315 7.068459 4.902947 4.345493 6.113790 7.073710 8.552273 9.295142 0.000000 9.290197 3.161979 3.171493 2.194365 1.109116 4.574505 2.192982 5.593757 4.446071 3.032830 5.900482 6.655519 8.016843 4.901977 4.338184 7.130146 7.774920 9.790635 10.292137 1.775213 0.000000 6.267002 2.147451 2.786122 4.125888 4.490551 1.110366 3.401725 2.169641 2.948863 5.213946 3.040935 3.122320 4.892221 4.338512 5.291106 4.315027 4.375817 7.087578 7.123404 5.293436 5.122329 0.000000 6.256785 2.151741 3.481270 4.476262 4.219862 1.106022 2.780072 2.154619 4.229053 5.799981 3.452909 2.627519 4.880245 5.609813 6.268981 4.613991 4.030681 7.275686 6.906026 4.935558 4.737734 1.768839 0.000000 7.254128 2.196602 3.378119 3.433640 2.309137 2.940149 1.093517 3.671187 4.729232 4.796848 4.363718 4.358915 5.980437 5.790593 5.820926 5.467994 5.467144 8.029892 8.033923 2.712489 2.713921 3.892240 2.758899 0.000000 6.990720 2.952955 2.190004 3.466685 4.585528 3.048051 4.231436 3.619974 1.096446 3.958763 3.486483 4.903596 5.757264 2.185174 3.455880 4.677607 5.822933 7.353920 8.156250 5.299466 5.309578 2.445583 4.029446 5.148762 0.000000 10.019683 4.548678 3.462680 2.181579 2.967101 6.000962 4.333007 6.785099 3.958877 1.096578 6.505801 8.127376 8.864732 3.455692 2.186818 7.621145 9.059680 10.118667 11.286635 3.104826 3.089262 6.217066 6.640092 5.261459 5.055299 0.000000 4.628232 2.808228 2.850324 3.828138 4.346463 2.803983 3.735628 2.179356 2.956468 4.667917 1.096053 3.419263 3.452995 3.978242 4.722242 2.159294 3.908468 4.902591 5.921766 4.550705 5.402656 3.134661 3.828495 4.376978 2.844656 5.582146 0.000000 4.630069 4.076199 5.344935 6.414859 6.124317 2.753931 4.644906 2.175703 5.878114 7.721562 3.419100 1.098134 3.452496 7.284218 8.093681 3.904151 2.162427 5.922293 4.907567 6.567169 6.794478 3.267392 2.373469 4.368774 5.416855 8.582700 4.335622 0.000000 8.871231 4.794702 3.431042 3.913472 5.413146 5.393700 5.739790 5.954793 2.178719 3.450868 5.489201 7.303666 7.780789 1.096156 2.176662 6.501081 8.107090 8.902184 10.176986 5.983815 5.982367 4.893283 6.352498 6.808736 2.513972 4.353437 4.545992 7.886388 0.000000 10.206374 5.377895 3.916453 3.426427 4.824943 6.504985 5.778940 7.193758 3.450189 2.183033 6.711977 8.609449 9.110777 2.178204 1.095985 7.756425 9.462940 10.155039 11.561213 5.168089 5.157013 6.332855 7.358139 6.853048 4.353691 2.516211 5.663310 9.171744 2.497942 0.000000 2.724972 5.087770 5.294884 6.129004 6.470079 4.745192 5.807256 3.445018 5.290145 6.858226 2.158294 3.899787 2.196361 6.119054 6.847458 1.094063 3.444784 2.531943 4.183939 6.394261 7.563810 5.114230 5.567437 6.176500 5.003447 7.662425 2.457919 4.997873 6.466580 7.646126 0.000000 2.726461 5.893131 6.978378 8.019648 7.787819 4.721142 6.436801 3.447919 7.353667 9.231435 3.906114 2.160726 2.196856 8.663314 9.513585 3.445767 1.093920 4.185514 2.533612 7.967950 8.622756 5.204332 4.685379 6.171971 6.821794 10.079401 5.002015 2.463173 9.152653 10.535620 4.369660 0.000000 2.107226 8.367156 8.826865 9.653739 9.771498 7.721718 8.944326 6.203028 8.852577 10.435786 5.373703 5.833864 3.391478 9.702464 10.453577 3.966510 4.577181 1.101803 2.578089 9.568667 10.838635 8.120175 8.256714 9.017095 8.427489 11.180862 6.004388 6.735649 9.950339 11.211252 3.620351 4.740043 0.000000 2.144647 7.063150 7.444681 8.124435 8.217390 6.673949 7.533327 5.226922 7.584264 8.868916 4.209914 5.171615 2.821775 8.378125 8.982021 2.875928 4.170857 1.110175 3.279129 7.928594 9.296992 7.185988 7.298127 7.667572 7.333180 9.547585 4.684357 6.179313 8.733456 9.733948 2.336688 4.668949 1.787603 0.000000 2.143393 7.269718 7.527242 8.432601 8.777492 6.666173 8.028406 5.228585 7.361490 9.115775 4.205618 5.180822 2.823815 8.136746 8.973867 2.869695 4.181895 1.109908 3.291114 8.682918 9.865055 6.911881 7.369212 8.291679 6.889105 9.927336 4.680842 6.193460 8.292887 9.696396 2.322698 4.687486 1.786826 1.792607 0.000000 2.146064 7.597946 8.566418 9.446328 9.163578 6.675741 7.979419 5.244010 8.949175 10.568188 5.189566 4.225703 2.831363 10.130908 10.877432 4.182308 2.888276 3.273217 1.110562 9.087124 10.075662 7.255075 6.764667 7.686115 8.507184 11.324685 6.192372 4.706187 10.602043 11.833594 4.676294 2.348189 3.337740 3.740951 4.166639 0.000000 2.106880 8.625560 9.383825 10.314965 10.241022 7.714302 9.161555 6.203683 9.543308 11.300216 5.836386 5.373325 3.391044 10.605270 11.429517 4.577824 3.965388 2.578182 1.101787 10.143209 11.229187 8.143232 7.985364 9.026948 9.023334 12.089762 6.733706 6.009189 10.926930 12.304571 4.738237 3.621898 2.139366 3.355067 3.352317 1.787893 0.000000 2.142181 7.766654 8.622721 9.700011 9.651845 6.636479 8.424337 5.216064 8.749738 10.768992 5.172182 4.192778 2.814122 9.926690 10.866691 4.172604 2.856289 3.297415 1.109852 9.739345 10.582206 6.952823 6.801885 8.279977 8.114143 11.640744 6.182417 4.671498 10.239420 11.802021 4.678072 2.314374 3.369533 4.172274 3.788183 1.792682 1.786631 0.000000 0.8348074 0.1650550 0.1525342 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= 225 225 225 225 225 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 11628 NPrTT= 59109 LenC2= 10114 LenP2D= 32547. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 4.87D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 225 225 225 225 225 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -750.697040676158 -750.814266196804 -0.117225520647 -750.984719374423 -0.170453177619 -750.977853701512 0.006865672911 -751.004074918573 -0.026221217061 -751.004617694293 -0.000542775720 -751.004696048936 -0.000078354643 -751.004706312506 -0.000010263570 -751.004830526369 -0.000124213863 -751.004830429270 0.000000097098 -751.004831188119 -0.000000758849 -751.004831422662 -0.000000234542 -751.004831451335 -0.000000028673 -751.004831452788 -0.000000001453 -751.004831452898 -0.000000000110 -751.004831452903 -0.000000000005 -751.004831452930 -0.000000000027 -751.004831453 17 7.476912286407e+02 -4.335348238602e+03 1.540923510866e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956365. IVT= 177314 IEndB= 177314 NGot= 402653184 MDV= 61701200 LenX= 61701200 LenY= 61648775 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.08520142e-01 8.62143663e-02 6.78077177e-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 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 1 1 1 1 1 -0.001336703 0.003998655 0.022977898 0.007404828 -0.008684377 -0.010816231 -0.001212750 0.015780198 0.015093392 -0.006698354 0.006834281 -0.000517549 -0.001100829 0.001006072 0.001358501 0.000805016 0.007946873 -0.015494575 0.011525263 0.000795613 0.013123511 0.003576114 0.005579634 -0.005586339 -0.002334027 -0.006752834 -0.009201230 0.004381731 -0.001626642 0.003217769 0.004924814 -0.003189862 0.000241698 0.000314915 0.003030453 -0.000479759 -0.017346059 -0.008539234 -0.004508369 -0.002669715 -0.006168416 -0.009468517 0.010229533 -0.006962303 0.004716202 -0.001449849 -0.005654513 0.003084818 -0.006357121 0.003290606 0.001941265 -0.002205524 -0.004129030 -0.015445605 -0.001994501 -0.004462904 -0.015524989 0.000305355 0.000095393 0.002287371 0.001537762 0.001438024 0.000997039 0.001558645 0.000399654 0.002612330 -0.002268899 -0.003250303 0.002164127 -0.008956114 0.011516787 0.000562738 -0.003460376 -0.001126329 -0.005331309 0.004211361 0.000603775 0.005407247 0.002108965 -0.002362096 0.000335267 0.001309917 0.004725260 -0.001738283 0.001172756 -0.004313855 -0.002897277 0.003555758 -0.003938187 0.000216815 0.000934623 -0.002843164 0.000861290 -0.002067725 0.002708881 0.000047117 -0.001417701 0.001090441 -0.000353244 0.003467588 0.002972313 0.006051121 -0.002224982 -0.000220371 0.001906444 0.003639092 0.002805489 0.006119414 -0.000042524 -0.001822836 0.000222665 -0.001820283 -0.000571145 0.001817238 0.022977898 0.006061303 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -751.015817412140 -751.015841636600 -0.000024224460 -751.015841608717 0.000000027883 -751.015841707899 -0.000000099182 -751.015841732060 -0.000000024161 -751.015841733305 -0.000000001245 -751.015841733492 -0.000000000187 -751.015841733491 0.000000000001 -751.015841733 8 7.469936380374e+02 -4.304596766699e+03 1.526023898918e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956365. IVT= 177314 IEndB= 177314 NGot= 402653184 MDV= 61701200 LenX= 61701200 LenY= 61648775 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= 26106 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 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 -14.012030 -9.931750 -9.924783 -9.924403 -9.902326 -9.902311 -9.901363 -9.900385 -9.898047 -9.897575 -9.897047 -9.896267 -9.894679 -9.892131 -9.890930 -9.887935 -9.885315 -9.885047 -9.884558 -0.857367 -0.792191 -0.755808 -0.734376 -0.696557 -0.672520 -0.667848 -0.646635 -0.643992 -0.634106 -0.601734 -0.567722 -0.537736 -0.532525 -0.513829 -0.503209 -0.480115 -0.465503 -0.435896 -0.424565 -0.410349 -0.407248 -0.401774 -0.397638 -0.389649 -0.384502 -0.382945 -0.369366 -0.361031 -0.360037 -0.358790 -0.347196 -0.336272 -0.333625 -0.325762 -0.314536 -0.310730 -0.304271 -0.300709 -0.294098 -0.283700 -0.274647 -0.245716 -0.232639 -0.213211 -0.208177 -0.183465 -0.149945 -0.048063 -0.028786 -0.020516 -0.003346 0.018602 0.076231 0.085695 0.097014 0.100066 0.103292 0.104501 0.113032 0.118728 0.120495 0.129343 0.134997 0.139852 0.143381 0.145688 0.150061 0.152159 0.159602 0.162166 0.167231 0.171302 0.181206 0.188361 0.189335 0.192751 0.199010 0.213072 0.215637 0.218707 0.220983 0.232208 0.238412 0.241990 0.245658 0.259591 0.261676 0.272555 0.278814 0.291792 0.300530 0.308955 0.315839 0.320001 0.329304 0.329696 0.333482 0.336666 0.344817 0.351579 0.352707 0.362346 0.364020 0.368325 0.368709 0.374419 0.380274 0.387464 0.390272 0.398624 0.408370 0.409998 0.416945 0.418357 0.426052 0.429730 0.435280 0.437496 0.443222 0.448160 0.456785 0.459871 0.467419 0.474782 0.481772 0.498160 0.515778 0.521845 0.530035 0.543568 0.557484 0.561114 0.576295 0.585478 0.608723 0.617429 0.622345 0.632541 0.648880 0.660280 0.668732 0.682489 0.696933 0.716596 0.733250 0.755299 0.761036 0.770232 0.785937 0.794392 0.834532 0.847845 0.900278 0.911584 0.915229 0.930074 0.941020 0.951850 0.972668 0.981454 0.989195 1.015581 1.027740 1.043883 1.051654 1.060133 1.065856 1.086778 1.095366 1.102981 1.111412 1.122928 1.137634 1.146484 1.151632 1.183332 1.192393 1.213967 1.218111 1.231522 1.304157 1.314352 1.338117 1.412740 1.417676 1.438586 1.478750 1.493627 1.574358 22.297539 22.373226 22.508189 22.531246 22.574881 22.590030 22.594174 22.598525 22.604559 22.626588 22.658281 22.690211 22.700968 22.714125 22.757637 22.764769 22.805490 22.812530 31.563503 22.047531 15.957301 15.958010 15.958037 15.953906 15.954434 15.956219 15.952526 15.954911 15.956013 15.956497 15.954781 15.956062 15.955274 15.955684 15.954776 15.954666 15.954468 15.954468 1.823502 1.453064 1.498701 1.493999 1.492098 1.608162 1.468844 1.565746 1.610808 1.589395 1.542550 1.560464 1.485863 1.417218 1.456478 1.477210 1.213831 1.155587 1.230901 1.348508 1.235433 0.997474 1.301944 1.243257 1.144424 1.022292 1.197837 1.408953 1.164021 1.292349 0.993518 1.268078 1.339320 1.193309 1.265272 1.366965 1.051578 1.213915 1.349668 1.407280 1.406558 1.433124 1.140764 1.279563 1.155824 1.127899 1.235433 1.522269 1.385180 1.373160 1.352893 1.538517 1.492885 1.419392 1.130993 1.165470 1.181166 1.121207 1.125788 1.457150 1.529813 1.215997 1.209437 1.155975 1.260548 1.244256 0.787283 1.223272 1.122901 1.244417 1.211016 1.224677 1.088228 1.322322 1.399449 0.991935 1.388179 1.117334 1.448681 1.136180 1.191587 1.578822 1.217076 1.283214 1.512986 1.268736 1.217912 1.229552 1.562312 1.294699 1.377798 1.523946 1.620629 1.323453 1.742830 1.759505 1.265809 1.489200 1.721971 1.694091 1.651649 1.790653 1.820284 1.824604 1.791264 1.810717 1.686427 2.006383 1.823961 1.830017 1.787682 1.855525 1.527475 1.720200 1.722283 2.037556 1.802653 1.700785 1.653913 2.210206 1.978803 2.190285 1.842732 2.005402 2.075005 1.934024 1.982018 1.820139 2.232288 1.855681 1.763079 2.216762 2.197552 1.941709 2.279010 2.017920 2.369837 2.382156 3.117576 2.973402 2.643846 2.139636 2.218025 2.128230 2.383171 2.091369 2.246166 2.531475 2.709376 2.256773 2.503118 2.305243 3.085836 2.616611 2.982367 2.954024 2.950433 2.877014 2.939794 2.879942 2.974036 2.979665 2.930934 2.692851 2.965587 2.929826 2.571410 3.049030 2.655587 2.818470 2.585569 2.714534 2.732269 2.666192 2.716378 2.727091 2.776076 2.731005 2.775873 2.725369 2.916311 2.747168 2.678579 2.769817 2.792628 2.808407 2.841449 2.900321 3.107636 3.935557 57.412116 57.408194 57.408567 57.391224 57.394108 57.410686 57.404867 57.407919 57.408929 57.412571 57.398759 57.397667 57.389147 57.391757 57.395949 57.390062 57.383667 57.384160 80.069800 7.469936380374D+02 PT4828S 2018-03-15T02:24:26.000+01:00 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 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 H H H H H -0.172370 0.415609 0.124020 0.296081 -0.587437 -0.754031 -0.450890 0.571935 -0.424091 -0.421305 -0.417416 -0.518671 0.464043 -0.256130 -0.241646 -0.369871 -0.359056 -0.646925 -0.648141 0.235834 0.235472 0.220665 0.228159 0.255982 0.248164 0.246760 0.247601 0.229211 0.226868 0.226583 0.220402 0.220794 0.224008 0.221741 0.231470 0.221224 0.224283 0.231069 0.00000 -9.90231 -9.90136 -9.90038 -9.89805 -9.89757 -9.89705 -9.89627 -9.89468 -9.89213 -9.89093 -9.88794 -9.88531 -9.88505 -9.88456 -0.85737 -0.79219 -0.75581 -0.73438 -0.69656 -0.67252 -0.66785 -0.64664 -0.64399 -0.63411 -0.60173 -0.56772 -0.53774 -0.53252 -0.51383 -0.50321 -0.48012 -0.46550 -0.43590 -0.42456 -0.41035 -0.40725 -0.40177 -0.39764 -0.38965 -0.38450 -0.38294 -0.36937 -0.36103 -0.36004 -0.35879 -0.34720 -0.33627 -0.33362 -0.32576 -0.31454 -0.31073 -0.30427 -0.30071 -0.29410 -0.28370 -0.27465 -0.24572 -0.23264 -0.21321 -0.20818 -0.18347 -0.14995 -0.04806 -0.02879 -0.02052 -0.00335 0.01860 0.07623 0.08569 0.09701 0.10007 0.10329 0.10450 0.11303 0.11873 0.12049 0.12934 0.13500 0.13985 0.14338 0.14569 0.15006 0.15216 0.15960 0.16217 0.16723 0.17130 0.18121 0.18836 0.18933 0.19275 0.19901 0.21307 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-0.03322 -0.00102 0.33413 0.24351 0.09863 0.18132 0.03601 0.05040 -0.27146 -0.01523 -0.00910 -0.00590 -0.12264 0.13949 0.00191 -0.01034 -0.02724 -0.00058 -0.00084 0.00151 0.00243 0.00800 -0.00180 0.02142 0.01150 0.00282 -0.01050 0.04134 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|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 1.15905 0.83126 0.80490 0.69794 0.93897 0.98317 1.18002 0.07634 0.11341 0.36946 1.17443 0.81387 0.75685 0.38086 0.85023 0.86145 0.86031 -0.03187 -0.02323 -0.03037 1.17438 0.81375 0.75377 0.49242 0.85539 0.87917 0.86582 0.00911 0.04002 -0.01303 1.17439 0.81382 0.75466 0.41324 0.86918 0.86730 0.84690 -0.01533 -0.00019 -0.00289 1.17424 0.81419 0.72481 0.66432 0.89712 0.88128 0.91530 0.18305 0.14970 0.18044 1.17420 0.81412 0.71607 0.73979 0.86932 0.92691 0.90201 0.09824 0.27070 0.19837 1.17442 0.81404 0.74679 0.58860 0.83750 0.89533 0.85105 0.16604 0.23271 0.13412 1.17437 0.81403 0.75148 0.38361 0.88543 0.88709 0.81483 -0.13195 -0.23337 0.12362 1.17436 0.81402 0.74935 0.55176 0.87405 0.87470 0.87088 0.18350 0.11366 0.20492 1.17437 0.81406 0.74885 0.56162 0.87356 0.87609 0.87024 0.18718 0.09290 0.20846 1.17438 0.81393 0.74911 0.57821 0.93215 0.89294 0.78848 0.13927 0.12723 0.20904 1.17440 0.81400 0.74867 0.57270 0.91507 0.90230 0.79285 0.10455 0.20821 0.24703 1.17441 0.81410 0.76483 0.33009 0.85068 0.90333 0.81316 -0.09930 -0.09411 0.14192 1.17442 0.81414 0.75427 0.52528 0.85425 0.88508 0.86268 0.06439 0.16735 0.14444 1.17442 0.81418 0.75435 0.52245 0.86790 0.88083 0.85293 0.16277 0.13569 0.07619 1.17432 0.81409 0.74504 0.53578 0.90184 0.90385 0.82798 0.01614 0.17756 0.26489 1.17431 0.81410 0.74459 0.53351 0.92980 0.88182 0.82276 0.12094 0.09358 0.24234 1.17426 0.81440 0.73324 0.70295 0.95436 0.81392 0.91595 0.23064 0.11349 0.19422 1.17426 0.81439 0.73324 0.70257 0.82414 0.91183 0.94818 0.13642 0.18522 0.21690 0.50325 0.25996 0.50371 0.26049 0.51065 0.26894 0.51294 0.25935 0.51455 0.24002 0.51575 0.24147 0.51652 0.24487 0.51684 0.24340 0.51745 0.26331 0.51640 0.26123 0.51630 0.26122 0.51847 0.24835 0.51861 0.24915 0.51366 0.27279 0.51104 0.25792 0.51120 0.25761 0.51100 0.25951 0.51364 0.27255 0.51121 0.25779 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 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 H H H H H -0.154511 0.387473 0.129191 0.278927 -0.584442 -0.709741 -0.440604 0.530849 -0.411191 -0.407337 -0.404754 -0.479771 0.400901 -0.246315 -0.241710 -0.361484 -0.357755 -0.647420 -0.647166 0.236786 0.235798 0.220414 0.227707 0.245430 0.242786 0.238606 0.239758 0.219239 0.222367 0.222478 0.233184 0.232242 0.213541 0.231040 0.231198 0.229486 0.213805 0.230997 0.00000 -8.60540367e-01 -1.18151230e-01 4.37429604e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1873 -0.3003 1.1118 2.4719 -90.4927 -104.6296 -111.3951 2.2798 1.3001 -0.4256 11.6798 -2.4571 -9.2226 2.2798 1.3001 -0.4256 -98.6581 3.7986 -3.2457 6.9317 -26.3626 48.1369 21.8457 0.6211 -4.9346 24.1339 -6970.4695 -1274.2638 -631.2302 59.4096 84.8330 34.5217 33.7712 56.4266 34.9294 -1412.1763 -1422.1959 -310.9815 -21.4754 -4.0745 27.6223 0 -751.0158417 8.086E-9 8.227E-6 8.6836261,-1.8268294,-6.8567967,1.6949536,0.9666282,-0.3164131 C01 [X(C18H19N1)] -0.8605404 -0.1181512 0.4374296 @ 0.000033941 0.000012460 0.000001568 -0.000008872 0.000011479 0.000007913 -0.000005673 -0.000012042 0.000006502 0.000008238 0.000012773 -0.000000395 -0.000000804 -0.000006695 0.000009471 -0.000000502 0.000006014 -0.000014749 0.000006158 0.000009651 -0.000021040 0.000008744 -0.000016657 0.000001765 -0.000004756 0.000007569 0.000004869 -0.000002213 0.000013179 0.000003665 0.000002872 0.000002392 -0.000001103 -0.000001998 -0.000000592 -0.000004907 0.000004920 0.000004170 0.000024439 0.000013860 -0.000000628 0.000008159 -0.000003833 -0.000003963 -0.000004227 -0.000015431 0.000002395 -0.000002652 -0.000002983 -0.000008435 0.000001552 -0.000009343 -0.000025921 -0.000003259 -0.000020347 0.000004431 -0.000013472 -0.000003273 0.000007713 0.000001312 -0.000004630 0.000003499 -0.000003650 0.000007636 0.000003264 -0.000002296 -0.000005230 -0.000005522 0.000007254 -0.000000821 0.000003610 -0.000002182 0.000004982 -0.000002611 0.000000690 0.000000894 0.000003254 0.000002803 -0.000008236 -0.000000314 0.000002057 -0.000002308 -0.000004578 -0.000005940 0.000000986 0.000001899 0.000004141 0.000003249 0.000006204 0.000009681 0.000006281 -0.000002544 -0.000006410 -0.000001130 -0.000006075 -0.000012881 0.000002090 -0.000003630 -0.000001015 -0.000000990 0.000002473 0.000000931 -0.000001855 -0.000000197 0.000008106 0.000005035 -0.000011679 -0.000005535 0.000003289 -0.000001362 0.000001127 -0.000007945 -0.000004983 -0.000002293 230.19929999999988 AuxInfo=1/0/N:18,19,15,14,10,9,11,12,5,7,16,17,6,8,4,2,13,3,1/E:(1,2)(7,8)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3/rA:38NC3C3C3CCC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s2s5;s6;s3;s4;s8;s8;s1;s9;s10s14;s11s13;s12s13;s1;s1;s5;s5;s6;s6;s7;s9;s10;s11;s12;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000272074 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C18H19N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 230.19929999999988 0 1 AuxInfo=1/0/N:18,19,15,14,10,9,11,12,5,7,16,17,6,8,4,2,13,3,1/E:(1,2)(7,8)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3/rA:38NC3C3C3CCC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s2s5;s6;s3;s4;s8;s8;s1;s9;s10s14;s11s13;s12s13;s1;s1;s5;s5;s6;s6;s7;s9;s10;s11;s12;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16468.inp" -scrdir="/scratch/" chk=000272074-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000272074 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 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 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 (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| 0.000108 0.000037 0.084530 0.028108 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.173318e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1280.5633755612 228 532 228 67 67 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 38 38 38 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 0 230.19929999999988 AuxInfo=1/0/N:18,19,15,14,10,9,11,12,5,7,16,17,6,8,4,2,13,3,1/E:(1,2)(7,8)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3/rA:38NC3C3C3CCC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s2s5;s6;s3;s4;s8;s8;s1;s9;s10s14;s11s13;s12s13;s1;s1;s5;s5;s6;s6;s7;s9;s10;s11;s12;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.642661 0.000000 7.311880 1.482951 0.000000 8.249788 2.368312 1.429467 0.000000 8.272070 2.393106 2.396867 1.521141 0.000000 5.828221 1.517150 2.655147 3.825586 3.871321 0.000000 7.252313 1.374194 2.318097 2.377762 1.521175 2.589507 0.000000 4.295096 2.574693 3.542868 4.678991 4.714064 1.533644 3.469459 0.000000 7.461128 2.634789 1.414302 2.467290 3.741865 3.272101 3.702579 3.983519 0.000000 9.209354 3.702442 2.463306 1.404291 2.658705 5.081586 3.766464 5.873470 2.862328 0.000000 3.757507 3.076010 3.563904 4.609641 4.876458 2.587584 3.962193 1.417999 3.786047 5.603564 0.000000 3.755192 3.787528 4.911974 6.003854 5.845546 2.560539 4.467100 1.416443 5.363280 7.247582 2.418849 0.000000 1.402806 5.274387 6.003969 6.994485 7.019251 4.425492 5.939920 2.892295 6.214789 8.020280 2.471773 2.468010 0.000000 8.513212 3.869947 2.435027 2.817408 4.318341 4.675745 4.708447 5.335111 1.415701 2.463147 4.945980 6.728346 7.352435 0.000000 9.323582 4.283380 2.820525 2.431542 3.903458 5.419412 4.736251 6.140909 2.462694 1.419623 5.738455 7.554215 8.173613 1.417104 0.000000 2.471095 4.446159 4.909678 5.861492 6.075526 3.885557 5.196727 2.468741 5.036626 6.770889 1.408209 2.806121 1.431052 6.070692 6.856377 0.000000 2.470165 4.972648 5.972439 7.023577 6.887576 3.870515 5.597800 2.472113 6.321635 8.198233 2.812638 1.409215 1.429956 7.608485 8.450482 2.442549 0.000000 1.465887 7.293695 7.726757 8.565975 8.718500 6.686902 7.903379 5.184379 7.758548 9.355155 4.288721 4.951661 2.484124 8.624212 9.376781 2.880574 3.807253 0.000000 1.465611 7.640059 8.469312 9.432800 9.328832 6.677218 8.186596 5.185651 8.679551 10.476700 4.955182 4.288829 2.483750 9.808506 10.643481 3.807993 2.879631 2.539605 0.000000 8.217785 3.150981 3.162115 2.192990 1.109454 4.559866 2.189737 5.118703 4.439475 3.041493 5.084897 6.193315 7.068458 4.902947 4.345493 6.113790 7.073710 8.552273 9.295142 0.000000 9.290197 3.161979 3.171495 2.194366 1.109116 4.574505 2.192982 5.593757 4.446072 3.032831 5.900483 6.655519 8.016843 4.901978 4.338185 7.130146 7.774920 9.790635 10.292137 1.775213 0.000000 6.267002 2.147451 2.786122 4.125888 4.490551 1.110367 3.401725 2.169642 2.948863 5.213946 3.040936 3.122321 4.892221 4.338511 5.291106 4.315027 4.375818 7.087579 7.123404 5.293436 5.122330 0.000000 6.256785 2.151741 3.481270 4.476261 4.219862 1.106022 2.780071 2.154619 4.229054 5.799981 3.452909 2.627520 4.880246 5.609813 6.268981 4.613991 4.030681 7.275686 6.906026 4.935557 4.737734 1.768840 0.000000 7.254128 2.196602 3.378120 3.433641 2.309137 2.940148 1.093517 3.671187 4.729232 4.796849 4.363718 4.358915 5.980437 5.790593 5.820927 5.467993 5.467144 8.029892 8.033922 2.712490 2.713922 3.892240 2.758899 0.000000 6.990719 2.952955 2.190004 3.466684 4.585528 3.048051 4.231436 3.619974 1.096446 3.958763 3.486482 4.903596 5.757264 2.185174 3.455880 4.677606 5.822932 7.353920 8.156250 5.299465 5.309579 2.445583 4.029446 5.148762 0.000000 10.019683 4.548679 3.462680 2.181580 2.967101 6.000963 4.333007 6.785099 3.958877 1.096579 6.505801 8.127376 8.864732 3.455692 2.186818 7.621145 9.059680 10.118667 11.286635 3.104826 3.089263 6.217066 6.640092 5.261459 5.055299 0.000000 4.628233 2.808228 2.850324 3.828137 4.346463 2.803982 3.735627 2.179356 2.956468 4.667916 1.096053 3.419262 3.452996 3.978241 4.722241 2.159295 3.908468 4.902591 5.921767 4.550704 5.402656 3.134661 3.828495 4.376978 2.844655 5.582146 0.000000 4.630069 4.076199 5.344934 6.414859 6.124317 2.753931 4.644906 2.175703 5.878114 7.721562 3.419100 1.098134 3.452497 7.284218 8.093681 3.904151 2.162427 5.922293 4.907567 6.567169 6.794477 3.267392 2.373469 4.368773 5.416854 8.582700 4.335621 0.000000 8.871231 4.794702 3.431041 3.913472 5.413147 5.393700 5.739790 5.954793 2.178720 3.450868 5.489201 7.303666 7.780789 1.096156 2.176662 6.501082 8.107091 8.902185 10.176986 5.983815 5.982368 4.893283 6.352498 6.808737 2.513972 4.353438 4.545992 7.886388 0.000000 10.206374 5.377896 3.916453 3.426427 4.824943 6.504986 5.778940 7.193759 3.450189 2.183033 6.711977 8.609449 9.110778 2.178204 1.095985 7.756425 9.462940 10.155039 11.561214 5.168089 5.157013 6.332856 7.358139 6.853048 4.353692 2.516211 5.663310 9.171744 2.497942 0.000000 2.724973 5.087770 5.294884 6.129004 6.470079 4.745192 5.807256 3.445018 5.290145 6.858226 2.158294 3.899787 2.196361 6.119053 6.847458 1.094064 3.444784 2.531943 4.183939 6.394261 7.563810 5.114231 5.567438 6.176500 5.003446 7.662425 2.457920 4.997874 6.466580 7.646126 0.000000 2.726461 5.893130 6.978377 8.019647 7.787819 4.721142 6.436801 3.447919 7.353667 9.231435 3.906114 2.160725 2.196856 8.663314 9.513585 3.445767 1.093920 4.185514 2.533612 7.967950 8.622756 5.204332 4.685379 6.171971 6.821794 10.079400 5.002014 2.463173 9.152653 10.535621 4.369661 0.000000 2.107227 8.367156 8.826866 9.653739 9.771498 7.721718 8.944326 6.203028 8.852577 10.435786 5.373703 5.833865 3.391478 9.702464 10.453576 3.966511 4.577182 1.101803 2.578090 9.568667 10.838635 8.120176 8.256715 9.017095 8.427489 11.180863 6.004389 6.735650 9.950340 11.211252 3.620352 4.740043 0.000000 2.144647 7.063150 7.444682 8.124435 8.217390 6.673949 7.533326 5.226922 7.584264 8.868916 4.209915 5.171615 2.821775 8.378125 8.982021 2.875928 4.170857 1.110175 3.279129 7.928594 9.296992 7.185989 7.298128 7.667572 7.333180 9.547586 4.684358 6.179314 8.733457 9.733948 2.336689 4.668949 1.787603 0.000000 2.143393 7.269718 7.527242 8.432601 8.777492 6.666173 8.028406 5.228585 7.361491 9.115775 4.205619 5.180822 2.823815 8.136746 8.973867 2.869695 4.181895 1.109907 3.291114 8.682918 9.865055 6.911882 7.369213 8.291679 6.889105 9.927337 4.680843 6.193460 8.292887 9.696396 2.322698 4.687485 1.786826 1.792608 0.000000 2.146065 7.597947 8.566418 9.446328 9.163578 6.675740 7.979418 5.244010 8.949176 10.568188 5.189567 4.225703 2.831363 10.130908 10.877432 4.182308 2.888276 3.273217 1.110562 9.087124 10.075662 7.255076 6.764668 7.686115 8.507183 11.324685 6.192373 4.706187 10.602044 11.833595 4.676295 2.348189 3.337740 3.740951 4.166639 0.000000 2.106880 8.625560 9.383825 10.314965 10.241022 7.714302 9.161555 6.203682 9.543309 11.300216 5.836386 5.373325 3.391044 10.605270 11.429516 4.577824 3.965388 2.578181 1.101787 10.143208 11.229187 8.143232 7.985364 9.026948 9.023333 12.089762 6.733707 6.009189 10.926930 12.304571 4.738237 3.621898 2.139366 3.355066 3.352316 1.787894 0.000000 2.142181 7.766654 8.622721 9.700011 9.651845 6.636479 8.424337 5.216064 8.749738 10.768992 5.172182 4.192778 2.814122 9.926690 10.866691 4.172603 2.856289 3.297415 1.109852 9.739345 10.582206 6.952823 6.801885 8.279977 8.114142 11.640744 6.182417 4.671498 10.239420 11.802022 4.678072 2.314374 3.369533 4.172274 3.788183 1.792682 1.786631 0.000000 C18H19N 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 0 230.19929999999988 AuxInfo=1/0/N:18,19,15,14,10,9,11,12,5,7,16,17,6,8,4,2,13,3,1/E:(1,2)(7,8)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3/rA:38NC3C3C3CCC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s2s5;s6;s3;s4;s8;s8;s1;s9;s10s14;s11s13;s12s13;s1;s1;s5;s5;s6;s6;s7;s9;s10;s11;s12;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8348073 0.1650550 0.1525342 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= 11628 NPrTT= 59109 LenC2= 10114 LenP2D= 32547. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 4.87D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 225 225 225 225 225 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -750.724296889193 -750.833631511894 -0.109334622700 -750.994360898905 -0.160729387011 -750.986330530103 0.008030368802 -751.014738424113 -0.028407894010 -751.015431702237 -0.000693278124 -751.015505843319 -0.000074141082 -751.015521098889 -0.000015255570 -751.015800983633 -0.000279884744 -751.015800406171 0.000000577461 -751.015801706946 -0.000001300775 -751.015801827497 -0.000000120551 -751.015801869778 -0.000000042281 -751.015801871629 -0.000000001852 -751.015801871728 -0.000000000099 -751.015801871725 0.000000000003 -751.015801871729 -0.000000000004 -751.015801872 17 7.469939084159e+02 -4.304597083319e+03 1.526023997471e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956745. IVT= 177694 IEndB= 177694 NGot= 402653184 MDV= 61700820 LenX= 61700820 LenY= 61648395 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= 26106 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346790259. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.08D-14 1.00D-09 XBig12= 4.46D+02 1.26D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.08D-14 1.00D-09 XBig12= 1.13D+02 1.89D+00. 114 vectors produced by pass 2 Test12= 1.08D-14 1.00D-09 XBig12= 4.80D-01 9.32D-02. 114 vectors produced by pass 3 Test12= 1.08D-14 1.00D-09 XBig12= 1.79D-04 2.02D-03. 70 vectors produced by pass 4 Test12= 1.08D-14 1.00D-09 XBig12= 2.09D-08 1.44D-05. 5 vectors produced by pass 5 Test12= 1.08D-14 1.00D-09 XBig12= 1.25D-12 7.71D-08. 3 vectors produced by pass 6 Test12= 1.08D-14 1.00D-09 XBig12= 7.84D-16 2.22D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 534 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 203.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 264.264 -14.776 196.943 -6.158 -8.259 148.004 422.319 -39.593 404.010 -18.357 -30.233 293.259 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2781.400S 2018-03-15T02:36:13.000+01:00 -14.01202 -9.93174 -9.92478 -9.92440 -9.90233 -9.90231 -9.90136 -9.90039 -9.89805 -9.89757 -9.89705 -9.89627 -9.89468 -9.89214 -9.89092 -9.88793 -9.88530 -9.88503 -9.88455 -0.85736 -0.79219 -0.75580 -0.73437 -0.69656 -0.67252 -0.66784 -0.64663 -0.64399 -0.63411 -0.60173 -0.56772 -0.53774 -0.53252 -0.51383 -0.50321 -0.48011 -0.46550 -0.43589 -0.42456 -0.41035 -0.40725 -0.40177 -0.39764 -0.38965 -0.38450 -0.38295 -0.36937 -0.36103 -0.36004 -0.35879 -0.34719 -0.33627 -0.33362 -0.32576 -0.31454 -0.31073 -0.30427 -0.30070 -0.29410 -0.28370 -0.27465 -0.24572 -0.23263 -0.21322 -0.20818 -0.18347 -0.14994 -0.04807 -0.02879 -0.02052 -0.00334 0.01860 0.07623 0.08570 0.09702 0.10007 0.10330 0.10451 0.11303 0.11873 0.12050 0.12934 0.13500 0.13985 0.14338 0.14571 0.15006 0.15215 0.15961 0.16217 0.16723 0.17130 0.18120 0.18836 0.18933 0.19275 0.19901 0.21307 0.21564 0.21869 0.22099 0.23220 0.23841 0.24199 0.24566 0.25960 0.26167 0.27257 0.27881 0.29176 0.30052 0.30902 0.31585 0.32001 0.32930 0.32973 0.33349 0.33666 0.34480 0.35158 0.35270 0.36235 0.36401 0.36831 0.36872 0.37441 0.38028 0.38746 0.39029 0.39864 0.40837 0.41001 0.41700 0.41834 0.42608 0.42974 0.43532 0.43750 0.44327 0.44819 0.45679 0.45986 0.46743 0.47477 0.48177 0.49815 0.51581 0.52187 0.53002 0.54358 0.55749 0.56114 0.57628 0.58549 0.60872 0.61744 0.62232 0.63254 0.64886 0.66028 0.66873 0.68247 0.69695 0.71660 0.73323 0.75528 0.76105 0.77024 0.78595 0.79440 0.83453 0.84785 0.90027 0.91158 0.91522 0.93007 0.94102 0.95184 0.97267 0.98145 0.98919 1.01557 1.02775 1.04387 1.05165 1.06014 1.06590 1.08678 1.09539 1.10298 1.11142 1.12296 1.13765 1.14648 1.15162 1.18334 1.19235 1.21396 1.21811 1.23150 1.30414 1.31435 1.33813 1.41273 1.41768 1.43857 1.47875 1.49363 1.57436 22.29754 22.37323 22.50819 22.53125 22.57488 22.59003 22.59418 22.59853 22.60456 22.62659 22.65829 22.69021 22.70097 22.71412 22.75764 22.76477 22.80549 22.81254 31.56351 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 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 H H H H H -0.154504 0.387370 0.129121 0.278901 -0.584295 -0.709868 -0.440601 0.531147 -0.411084 -0.407323 -0.404977 -0.479833 0.400932 -0.246291 -0.241684 -0.361581 -0.357741 -0.647341 -0.647182 0.236767 0.235775 0.220422 0.227720 0.245446 0.242759 0.238593 0.239798 0.219265 0.222358 0.222451 0.233222 0.232253 0.213505 0.231021 0.231182 0.229493 0.213791 0.231014 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 N C C C C C C C C C C C C C C C C C C -0.154504 0.387370 0.129121 0.278901 -0.111753 -0.261726 -0.195155 0.531147 -0.168325 -0.168729 -0.165180 -0.260569 0.400932 -0.023933 -0.019232 -0.128358 -0.125488 0.028367 0.027116 0.00000 8.64756032e-01 1.57237995e-01 4.16014445e-01 2.64263631e+02 -1.47757617e+01 1.96942944e+02 -6.15787876e+00 -8.25866422e+00 1.48003973e+02 -10.1861 -0.0002 0.0005 0.0005 2.3185 6.3545 9.2552 28.5898 43.4287 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.3033 28.1041 43.3612 73.6854 77.8174 107.8811 140.7419 159.2073 200.4333 207.7272 211.2047 235.5652 261.3704 306.6989 334.2020 375.7312 415.6731 417.1169 436.7614 454.4971 470.6331 508.0586 524.6276 534.7392 563.2945 618.9306 635.4359 690.3212 703.1380 721.8546 731.0703 739.1854 778.9208 783.6051 801.9776 807.1884 825.6700 829.6891 866.7288 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