Gaussian 09 GINC-KIMIK2065 CBGUSER 000255777 EM64L-G09RevD.01 13-Feb-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 304.25949999999983 0 1 AuxInfo=1/0/N:19,15,16,20,17,12,13,18,21,22,23,24,11,8,14,9,25,5,7,4,3,10,6,2,1/E:(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,25.2/rA:41N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s5s6;s3;s8;s1s9;s4;s5;s7;s11;s12;s13s15;s9;s10;s17;s18s19;s14;s14;s21;s22;s2s23s24;s8;s11;s12;s13;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15671.inp" -scrdir="/scratch/" chk=000255777.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 000255777 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 2 3 3 3 4 4 5 5 6 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 21 21 22 22 23 23 24 24 6 10 25 40 41 4 6 8 5 11 7 12 7 13 9 26 10 17 18 14 27 15 28 16 29 21 22 16 30 31 19 32 20 33 20 34 35 23 36 24 37 25 38 25 39 1.3182 1.4035 1.4152 1.0095 1.0094 1.4826 1.4712 1.3619 1.4867 1.3403 1.4334 1.3855 1.4754 1.3838 1.4398 1.0883 1.4251 1.4248 1.4291 1.4714 1.0951 1.4092 1.0897 1.4084 1.0901 1.4043 1.4042 1.3931 1.0896 1.0888 1.376 1.0893 1.3746 1.0913 1.4226 1.0891 1.0898 1.3923 1.0905 1.3923 1.0905 1.4122 1.0865 1.4122 1.0865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 6 25 25 40 4 4 6 3 3 5 4 4 7 1 1 3 5 5 6 3 3 9 8 8 10 1 1 9 4 4 14 5 5 15 7 7 16 11 11 21 12 12 16 13 13 15 9 9 19 10 10 20 17 17 20 18 18 19 14 14 23 14 14 24 21 21 25 22 22 25 2 2 23 1 2 2 2 3 3 3 4 4 4 5 5 5 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 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 10 40 41 41 6 8 8 5 11 11 7 12 12 3 7 7 6 13 13 9 26 26 10 17 17 9 18 18 14 27 27 15 28 28 16 29 29 21 22 22 16 30 30 15 31 31 19 32 32 20 33 33 20 34 34 19 35 35 23 36 36 24 37 37 25 38 38 25 39 39 23 24 24 116.6586 116.4742 116.4764 112.221 108.7816 132.2174 119.0011 105.6567 124.9672 129.3762 109.8524 130.4566 119.691 124.4519 128.1362 107.4118 108.2976 121.4881 130.2143 118.3507 122.4704 119.1789 119.1228 122.0499 118.8273 122.4148 117.7526 119.8325 125.5178 120.6309 113.8513 118.7228 121.1593 120.1179 118.18 120.6843 121.1357 120.1694 120.1698 119.6425 121.2417 118.9643 119.794 120.6764 119.2608 120.0628 120.3876 118.8264 120.7861 119.7457 118.3459 121.9084 120.5726 120.6646 118.7628 120.6344 120.567 118.7987 120.5464 119.6628 119.7903 120.5458 119.6638 119.7898 119.6394 119.9863 120.3661 119.6404 119.9866 120.3649 119.9484 119.9536 119.9811 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 10 10 6 6 40 40 41 41 6 6 8 8 4 4 8 8 4 4 6 6 3 3 11 11 3 3 5 5 4 4 12 12 4 4 7 7 1 1 3 3 5 5 6 6 3 3 26 26 8 8 17 17 8 8 10 10 1 1 9 9 4 4 27 27 5 5 28 28 7 7 29 29 11 11 22 22 11 11 21 21 12 12 30 30 9 9 32 32 10 10 33 33 17 17 34 34 14 14 36 36 14 14 37 37 21 21 38 38 22 22 39 39 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 6 6 10 10 25 25 25 25 4 4 4 4 6 6 6 6 8 8 8 8 5 5 5 5 11 11 11 11 7 7 7 7 12 12 12 12 7 7 7 7 13 13 13 13 9 9 9 9 10 10 10 10 17 17 17 17 18 18 18 18 14 14 14 14 15 15 15 15 16 16 16 16 21 21 21 21 22 22 22 22 16 16 16 16 19 19 19 19 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 3 7 9 18 23 24 23 24 5 11 5 11 1 7 1 7 9 26 9 26 7 12 7 12 14 27 14 27 6 13 6 13 15 28 15 28 5 13 5 13 16 29 16 29 10 17 10 17 1 18 1 18 19 32 19 32 20 33 20 33 21 22 21 22 16 30 16 30 15 31 15 31 23 36 23 36 24 37 24 37 13 31 13 31 20 34 20 34 19 35 19 35 18 35 18 35 25 38 25 38 25 39 25 39 2 24 2 24 2 23 2 23 0.0002 -179.9989 0.0006 -179.9998 23.9471 -159.9829 160.0043 -23.9257 0.0026 -179.996 -179.9978 0.0036 179.9988 -0.0019 -0.0008 179.9985 -179.999 0.0011 0.0005 -179.9993 -0.0025 179.9962 179.9961 -0.0052 179.9957 -0.004 -0.0026 179.9977 0.0013 -179.9994 -179.9975 0.0017 -179.9998 -0.0002 -0.0012 179.9984 179.9996 0.0005 0.0003 -179.9988 -0.001 179.999 179.998 -0.002 0.0003 -179.9997 -179.9999 0.0002 -0.0009 179.9996 179.9991 -0.0004 -179.9999 0.0001 0.0001 -179.9998 -179.9991 0.0012 0.0005 -179.9993 -90.7487 90.8103 89.251 -89.19 0.0 179.9998 -179.9996 0.0002 -0.0002 -179.9997 179.9998 0.0003 -178.6924 1.576 -0.2431 -179.9748 178.6931 -1.5762 0.2439 179.9746 0.0007 -179.9998 -179.999 0.0004 0.0002 -179.9998 -179.9998 0.0001 -0.0002 179.9997 179.9996 -0.0006 -0.0002 180.0 179.9999 0.0 0.4771 179.4463 -179.7916 -0.8224 -0.4785 -179.4483 179.7911 0.8213 175.3587 -0.7102 -3.6065 -179.6754 -175.3578 0.711 3.608 179.6768 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 240 246 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 41 41 41 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= 16653 NPrTT= 86478 LenC2= 13842 LenP2D= 43766. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 1.46D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 45 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00662 0.00715 0.01184 0.01418 0.01447 0.01541 0.01660 0.01685 0.01702 0.01733 0.01739 0.01793 0.01799 0.01835 0.01930 0.01951 0.01961 0.02025 0.02033 0.02046 0.02055 0.02078 0.02080 0.02084 0.02086 0.02100 0.02110 0.02121 0.02138 0.02157 0.02165 0.02167 0.02228 0.02234 0.02274 0.02726 0.02815 0.04114 0.11014 0.14030 0.15340 0.15857 0.15879 0.15971 0.15994 0.15998 0.15999 0.16000 0.16002 0.16013 0.16018 0.16045 0.16092 0.16105 0.19024 0.20432 0.21664 0.21991 0.22058 0.22188 0.22424 0.22778 0.23170 0.23573 0.23834 0.24113 0.24436 0.24793 0.24981 0.25064 0.25889 0.27854 0.29841 0.31512 0.33716 0.34236 0.34509 0.34638 0.34738 0.34758 0.34813 0.34841 0.34867 0.34893 0.34930 0.34966 0.35030 0.35098 0.35225 0.35464 0.36038 0.37495 0.37971 0.39303 0.39831 0.40421 0.40718 0.41338 0.41577 0.41995 0.42805 0.43550 0.44085 0.44790 0.45255 0.45590 0.46069 0.46196 0.46635 0.48088 0.48095 0.48502 0.49015 0.50986 0.55416 0.56126 0.58440 RFO step: Lambda=-4.15742753D-07. 1 2 3 0.00115536 0.00000124 0.00000000 0.00001287 0.00001286 0.00001286 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 2.53782 2.63274 2.63023 1.91999 1.91991 2.80641 2.74999 2.63195 2.81814 2.61394 2.71638 2.67601 2.77767 2.66062 2.71440 2.07296 2.75138 2.70655 2.70207 2.76639 2.08217 2.67284 2.06539 2.66935 2.06798 2.69983 2.69995 2.68316 2.07130 2.07038 2.64184 2.07355 2.64287 2.06837 2.70461 2.07039 2.07051 2.65047 2.06770 2.65070 2.07346 2.69868 2.07304 2.69692 2.07270 2.02697 2.11015 2.11101 2.06203 1.90409 2.31624 2.06239 1.84244 2.12881 2.31132 1.90280 2.30805 2.06898 2.19305 2.21293 1.87717 1.89743 2.13016 2.25467 2.07160 2.13330 2.07828 2.07237 2.13709 2.07372 2.13992 2.06419 2.07908 2.30196 2.00455 1.97636 2.08421 2.11501 2.08364 2.06970 2.09017 2.12320 2.16165 2.07905 2.03923 2.11635 2.08164 2.08519 2.09596 2.09688 2.09022 2.10855 2.07464 2.09999 2.10574 2.05029 2.12715 2.09846 2.09688 2.08785 2.10082 2.09556 2.08680 2.12382 2.08172 2.07620 2.13119 2.07492 2.07695 2.10697 2.08980 2.08630 2.09977 2.09473 2.08865 2.10803 2.11074 2.06427 0.00502 -3.12586 -0.00574 3.13771 0.00774 3.13035 -3.13365 -0.01104 0.03937 -3.13555 -3.13609 -0.02782 3.11725 -0.03334 0.00388 3.13647 -3.11714 0.02005 -0.01185 3.12535 -0.03088 3.01908 -3.13418 -0.08421 2.94813 -0.16376 -0.23695 2.93434 0.01122 3.11056 -3.05318 0.04616 -3.07772 0.03652 -0.03476 3.07947 -3.13711 0.05069 0.01361 -3.08177 -0.01993 3.13812 3.07003 -0.05511 0.01111 -3.13431 -3.12622 0.01154 -0.00216 3.13757 -3.14006 -0.00034 -3.13804 0.00297 -0.00028 3.14073 3.14065 -0.00098 0.00085 -3.14078 -0.52671 2.70430 2.58556 -0.46662 -0.00110 3.13678 -3.11583 0.02205 -0.01714 -3.14148 3.10767 -0.01666 -3.08540 -0.00209 -0.03135 3.05196 3.10735 -0.05142 0.04897 -3.10980 0.02795 -3.13083 -3.10992 0.01448 0.00039 3.14139 -3.14061 0.00039 -0.00075 3.14127 3.14088 -0.00028 0.00012 3.14129 -3.14088 0.00029 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-0.00047 0.00017 -0.00009 0.00042 0.00034 -0.00009 -0.00003 -0.00007 0.00008 0.00008 0.00000 -0.00017 0.00005 0.00010 -0.00024 0.00001 0.00016 -0.00020 -0.00014 0.00003 -0.00002 0.00003 -0.00017 -0.00002 0.00004 0.00000 -0.00004 -0.00004 -0.00004 -0.00013 0.00000 0.00003 -0.00017 -0.00001 -0.00025 0.00002 0.00005 0.00004 0.00011 0.00003 0.00010 -0.00013 -0.00013 0.00026 -0.00007 0.00007 -0.00001 -0.00002 0.00013 -0.00012 0.00007 -0.00004 -0.00006 -0.00007 -0.00014 0.00020 -0.00022 0.00004 0.00018 0.00005 -0.00002 -0.00003 0.00000 0.00005 -0.00004 -0.00007 0.00011 -0.00004 0.00009 -0.00009 0.00002 -0.00001 -0.00021 0.00022 0.00000 0.00011 -0.00011 0.00013 -0.00014 -0.00005 0.00001 0.00001 -0.00002 0.00002 -0.00004 0.00002 0.00006 0.00000 -0.00006 0.00008 -0.00011 0.00003 -0.00001 -0.00001 0.00002 -0.00005 0.00001 0.00004 0.00002 0.00005 -0.00007 0.00006 -0.00002 -0.00003 0.00005 -0.00008 0.00002 0.00003 -0.00006 0.00003 0.00006 0.00005 -0.00010 -0.00011 0.00076 0.00007 0.00003 -0.00144 -0.00111 0.00071 0.00103 0.00061 0.00021 0.00046 0.00006 -0.00004 -0.00078 0.00008 -0.00065 0.00015 0.00024 -0.00001 0.00007 -0.00022 -0.00063 0.00023 -0.00018 0.00047 -0.00042 -0.00005 -0.00093 -0.00025 -0.00026 0.00009 0.00008 0.00034 0.00047 -0.00009 0.00005 -0.00011 -0.00010 0.00063 0.00065 0.00001 -0.00005 -0.00001 -0.00008 -0.00002 0.00006 -0.00010 -0.00002 -0.00001 0.00003 -0.00009 -0.00005 -0.00003 -0.00002 0.00004 0.00006 0.00006 0.00003 0.00002 0.00000 0.00100 0.00199 0.00188 0.00286 0.00000 0.00007 -0.00012 -0.00005 -0.00010 -0.00014 -0.00003 -0.00007 0.00088 0.00082 -0.00009 -0.00015 -0.00081 -0.00069 0.00010 0.00022 0.00009 0.00013 0.00002 0.00007 -0.00001 0.00001 -0.00003 -0.00001 0.00002 -0.00001 0.00004 0.00001 -0.00002 0.00001 -0.00004 -0.00001 0.00011 -0.00011 0.00017 -0.00006 -0.00014 0.00003 -0.00026 -0.00009 0.00017 -0.00014 0.00040 0.00008 -0.00016 0.00015 -0.00033 -0.00002 2.53761 2.63300 2.63001 1.92000 1.91992 2.80593 2.75016 2.63186 2.81855 2.61429 2.71629 2.67598 2.77760 2.66070 2.71449 2.07296 2.75121 2.70660 2.70217 2.76614 2.08219 2.67300 2.06518 2.66921 2.06801 2.69981 2.69998 2.68299 2.07128 2.07042 2.64183 2.07351 2.64283 2.06833 2.70448 2.07040 2.07054 2.65030 2.06769 2.65044 2.07348 2.69873 2.07309 2.69704 2.07273 2.02707 2.11002 2.11088 2.06229 1.90403 2.31631 2.06239 1.84242 2.12894 2.31120 1.90288 2.30801 2.06892 2.19297 2.21280 1.87737 1.89721 2.13020 2.25485 2.07165 2.13328 2.07825 2.07237 2.13713 2.07367 2.13985 2.06430 2.07904 2.30205 2.00445 1.97638 2.08421 2.11480 2.08386 2.06969 2.09028 2.12309 2.16178 2.07891 2.03918 2.11636 2.08165 2.08517 2.09598 2.09684 2.09024 2.10862 2.07463 2.09994 2.10582 2.05019 2.12718 2.09845 2.09687 2.08787 2.10078 2.09557 2.08684 2.12384 2.08177 2.07613 2.13125 2.07490 2.07691 2.10702 2.08973 2.08632 2.09979 2.09467 2.08868 2.10809 2.11078 2.06417 0.00491 -3.12509 -0.00566 3.13775 0.00630 3.12923 -3.13294 -0.01001 0.03998 -3.13533 -3.13563 -0.02776 3.11721 -0.03412 0.00396 3.13582 -3.11699 0.02029 -0.01186 3.12542 -0.03111 3.01845 -3.13395 -0.08439 2.94860 -0.16418 -0.23700 2.93340 0.01097 3.11030 -3.05309 0.04624 -3.07738 0.03699 -0.03485 3.07952 -3.13722 0.05059 0.01424 -3.08113 -0.01992 3.13806 3.07002 -0.05519 0.01110 -3.13425 -3.12632 0.01152 -0.00217 3.13759 -3.14015 -0.00038 -3.13807 0.00296 -0.00023 3.14079 3.14071 -0.00094 0.00087 -3.14078 -0.52571 2.70629 2.58744 -0.46375 -0.00109 3.13685 -3.11595 0.02200 -0.01724 3.14157 3.10764 -0.01674 -3.08452 -0.00127 -0.03143 3.05182 3.10655 -0.05211 0.04907 -3.10959 0.02804 -3.13070 -3.10990 0.01455 0.00039 3.14140 -3.14063 0.00038 -0.00073 3.14126 3.14092 -0.00028 0.00010 3.14130 -3.14092 0.00028 -0.00748 3.11782 -3.09091 0.03439 -0.02750 3.12382 3.13117 -0.00070 -3.12961 0.03016 0.02824 -3.09518 -3.13638 -0.01299 -0.00447 3.11892 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000164 0.000032 0.004945 0.001155 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.094697e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 2 3 3 3 4 4 5 5 6 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 21 21 22 22 23 23 24 24 6 10 25 40 41 4 6 8 5 11 7 12 7 13 9 26 10 17 18 14 27 15 28 16 29 21 22 16 30 31 19 32 20 33 20 34 35 23 36 24 37 25 38 25 39 1.343 1.3932 1.3919 1.016 1.016 1.4851 1.4552 1.3928 1.4913 1.3832 1.4374 1.4161 1.4699 1.4079 1.4364 1.097 1.456 1.4322 1.4299 1.4639 1.1018 1.4144 1.093 1.4126 1.0943 1.4287 1.4288 1.4199 1.0961 1.0956 1.398 1.0973 1.3985 1.0945 1.4312 1.0956 1.0957 1.4026 1.0942 1.4027 1.0972 1.4281 1.097 1.4272 1.0968 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 6 25 25 40 4 4 6 3 3 5 4 4 7 1 1 3 5 5 6 3 3 9 8 8 10 1 1 9 4 4 14 5 5 15 7 7 16 11 11 21 12 12 16 13 13 15 9 9 19 10 10 20 17 17 20 18 18 19 14 14 23 14 14 24 21 21 25 22 22 25 2 2 23 1 2 2 2 3 3 3 4 4 4 5 5 5 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 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 10 40 41 41 6 8 8 5 11 11 7 12 12 3 7 7 6 13 13 9 26 26 10 17 17 9 18 18 14 27 27 15 28 28 16 29 29 21 22 22 16 30 30 15 31 31 19 32 32 20 33 33 20 34 34 19 35 35 23 36 36 24 37 37 25 38 38 25 39 39 23 24 24 116.1369 120.9026 120.9518 118.1456 109.0966 132.7111 118.1665 105.564 121.9719 132.4289 109.0226 132.2417 118.5441 125.6522 126.7918 107.5537 108.715 122.0491 129.1829 118.6937 122.2291 119.0767 118.7382 122.4462 118.8152 122.6083 118.2694 119.1223 131.8925 114.852 113.2369 119.4167 121.181 119.384 118.5849 119.7577 121.6504 123.8533 119.1208 116.8396 121.258 119.2694 119.4723 120.0896 120.1423 119.7608 120.8112 118.868 120.3208 120.6501 117.4732 121.8767 120.2328 120.1421 119.625 120.3684 120.067 119.5647 121.6857 119.274 118.9577 122.1082 118.8844 119.0002 120.7207 119.7368 119.5362 120.3078 120.0193 119.6706 120.781 120.9363 118.2741 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 10 10 6 6 40 40 41 41 6 6 8 8 4 4 8 8 4 4 6 6 3 3 11 11 3 3 5 5 4 4 12 12 4 4 7 7 1 1 3 3 5 5 6 6 3 3 26 26 8 8 17 17 8 8 10 10 1 1 9 9 4 4 27 27 5 5 28 28 7 7 29 29 11 11 22 22 11 11 21 21 12 12 30 30 9 9 32 32 10 10 33 33 17 17 34 34 14 14 36 36 14 14 37 37 21 21 38 38 22 22 39 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 6 6 10 10 25 25 25 25 4 4 4 4 6 6 6 6 8 8 8 8 5 5 5 5 11 11 11 11 7 7 7 7 12 12 12 12 7 7 7 7 13 13 13 13 9 9 9 9 10 10 10 10 17 17 17 17 18 18 18 18 14 14 14 14 15 15 15 15 16 16 16 16 21 21 21 21 22 22 22 22 16 16 16 16 19 19 19 19 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 3 7 9 18 23 24 23 24 5 11 5 11 1 7 1 7 9 26 9 26 7 12 7 12 14 27 14 27 6 13 6 13 15 28 15 28 5 13 5 13 16 29 16 29 10 17 10 17 1 18 1 18 19 32 19 32 20 33 20 33 21 22 21 22 16 30 16 30 15 31 15 31 23 36 23 36 24 37 24 37 13 31 13 31 20 34 20 34 19 35 19 35 18 35 18 35 25 38 25 38 25 39 25 39 2 24 2 24 2 23 2 0.2877 -179.0983 -0.3286 179.7776 0.4433 179.3556 -179.5451 -0.6328 2.2556 -179.6536 -179.6847 -1.5938 178.6053 -1.9104 0.2223 179.7067 -178.599 1.149 -0.6788 179.0692 -1.7695 172.9805 -179.5751 -4.8251 168.9157 -9.3829 -13.5764 168.1251 0.6431 178.2222 -174.9343 2.6449 -176.3404 2.0922 -1.9917 176.4408 -179.7432 2.9041 0.7801 -176.5726 -1.1418 179.8008 175.8997 -3.1577 0.6367 -179.5827 -179.1194 0.6612 -0.1235 179.7694 -179.9121 -0.0193 -179.7963 0.1704 -0.0159 179.9508 179.9461 -0.0559 0.0486 -179.9535 -30.1782 154.945 148.1416 -26.7351 -0.063 179.7243 -178.524 1.2633 -0.9821 180.0065 178.0566 -0.9548 -176.7804 -0.1197 -1.7961 174.8646 178.0382 -2.9462 2.8057 -178.1787 1.6014 -179.3834 -178.1855 0.8297 0.0225 179.9886 -179.9436 0.0224 -0.0427 179.9816 179.9594 -0.0163 0.0068 179.9826 -179.9594 0.0164 -0.4349 178.6445 -177.1059 1.9736 -1.5679 178.9795 179.4176 -0.035 -179.3234 1.736 1.5953 -177.3453 -179.6918 -0.7529 -0.2373 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.25949999999983 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0.000000 4.943490 5.736448 2.508840 1.383240 2.630736 3.708189 3.746168 3.165938 4.583081 5.281688 0.000000 4.921515 6.532226 3.768070 2.658685 1.416085 3.690743 2.452927 5.130414 6.134386 6.006275 3.377742 0.000000 3.164236 9.322642 3.737596 3.729262 2.489261 2.599586 1.407938 4.984041 5.329999 4.541055 5.045854 2.862217 0.000000 6.280927 4.274409 3.920891 2.600121 3.376841 4.990610 4.723328 4.609156 6.030804 6.712199 1.463909 3.564123 5.859396 0.000000 5.267484 7.551117 4.738936 3.891588 2.444043 4.249947 2.798147 6.130862 6.934692 6.527525 4.764926 1.414407 2.454063 4.959909 0.000000 4.558324 8.887039 4.736076 4.313793 2.846757 3.838072 2.425021 6.079513 6.605403 5.919816 5.454751 2.469966 1.412558 5.949139 1.419870 0.000000 3.780283 11.176918 3.763489 5.137906 6.106435 4.199157 5.653551 2.514369 1.432243 2.486228 5.615634 7.515794 6.741824 7.023736 8.358232 8.032668 0.000000 2.423322 12.378129 4.235516 5.683255 5.988727 3.627983 4.934851 3.791136 2.488123 1.429876 6.703740 7.306366 5.495804 8.137525 7.686818 6.906444 2.842180 0.000000 4.243498 12.544580 4.894437 6.339323 7.146495 5.010398 6.476519 3.787104 2.461077 2.851056 6.941323 8.554849 7.385247 8.366766 9.255455 8.749883 1.398001 2.455238 0.000000 3.709561 13.099524 5.084084 6.568717 7.095343 4.779543 6.172746 4.288201 2.852258 2.457518 7.410868 8.462212 6.844882 8.859655 8.956833 8.250785 2.453102 1.398546 1.431219 0.000000 6.766334 3.732146 4.648348 3.238817 3.498593 5.452444 4.879594 5.537191 6.895219 7.388428 2.552324 3.264045 5.797075 1.428687 4.509523 5.633670 7.987515 8.802081 9.278740 9.641995 0.000000 7.422235 3.729445 4.978585 3.801400 4.685720 6.174064 6.014558 5.419998 6.852983 7.706948 2.494011 4.808269 7.165961 1.428751 6.178084 7.229291 7.670178 9.112463 9.054271 9.703383 2.434274 0.000000 8.160121 2.451757 6.043211 4.627018 4.801779 6.843341 6.192214 6.886449 8.262911 8.788978 3.832175 4.309823 6.995683 2.472530 5.391151 6.642894 9.309200 10.202068 10.621432 11.025977 1.402568 2.811914 0.000000 8.715765 2.452829 6.304544 5.040540 5.728122 7.435008 7.124578 6.796338 8.231581 9.062440 3.797039 5.573568 8.169362 2.477759 6.850093 8.043270 9.042136 10.475165 10.429772 11.083758 2.821325 1.402688 2.450923 0.000000 9.065547 1.391857 6.780781 5.399470 5.796266 7.747529 7.221606 7.459550 8.884555 9.570245 4.344689 5.379805 8.113546 2.882579 6.520038 7.799906 9.811616 10.994419 11.174800 11.715499 2.460300 2.454534 1.428082 1.427151 0.000000 3.995331 8.452440 2.184656 2.989653 4.343010 3.462400 4.544403 1.096964 2.190451 3.481801 3.017728 5.634802 5.915138 4.353663 6.780265 6.906206 2.749326 4.673780 4.140679 4.932679 5.437522 4.926840 6.697440 6.293444 7.093406 0.000000 5.130237 6.213947 2.651844 2.099640 3.535775 4.055237 4.440150 2.789317 4.213988 5.176039 1.101837 4.425905 5.810408 2.151705 5.788792 6.375129 5.026090 6.546549 6.404299 7.061543 3.425450 2.655975 4.578322 4.037214 4.849972 2.294701 0.000000 5.842185 5.502578 4.336387 2.989501 2.191458 4.550709 3.456630 5.610739 6.765162 6.821669 3.249619 1.092956 3.954392 2.992066 2.170738 3.451604 8.086514 8.173973 9.220327 9.258315 2.530935 4.104039 3.390307 4.684337 4.400196 5.928930 4.328863 0.000000 2.959458 10.398466 4.246723 4.551692 3.473752 2.886542 2.170089 5.325050 5.379572 4.338170 5.916019 3.956223 1.094326 6.841472 3.456498 2.194343 6.724397 5.042303 7.167715 6.434221 6.831714 8.142184 8.054336 9.195625 9.176175 6.345949 6.578995 5.048311 0.000000 6.354869 7.444599 5.776165 4.812164 3.434378 5.343968 3.894051 7.165131 8.013888 7.621646 5.516651 2.172071 3.442449 5.464404 1.096085 2.179183 9.433052 8.770716 10.346319 10.047874 4.834406 6.580993 5.464087 7.057590 6.569371 7.759098 6.576080 2.486662 4.360071 0.000000 5.299590 9.700001 5.770398 5.408021 3.942180 4.761420 3.423339 7.085860 7.505829 6.688374 6.545238 3.455934 2.179428 6.989788 2.181907 1.095600 8.918801 7.538481 9.537720 8.917170 6.589866 8.254722 7.507259 9.006459 8.684863 7.950711 7.469757 4.344766 2.537042 2.503021 0.000000 4.675168 10.876340 4.125507 5.331965 6.492034 4.865472 6.261885 2.744167 2.184675 3.478218 5.537982 7.873422 7.459814 6.864324 8.850053 8.679044 1.097273 3.939452 2.169622 3.451294 7.926015 7.334340 9.177872 8.675526 9.542810 2.521925 4.772818 8.315416 7.561111 9.896424 9.623972 0.000000 2.607251 12.953745 4.846140 6.211198 6.267434 3.942063 5.044020 4.651075 3.466796 2.164849 7.354188 7.488079 5.322457 8.753669 7.668055 6.718332 3.936431 1.094534 3.460479 2.184193 9.305294 9.810529 10.703473 11.149703 11.580635 5.612811 7.325413 8.438072 4.673738 8.722420 7.209522 5.033673 0.000000 5.338768 13.279811 5.876827 7.287085 8.173735 6.085855 7.554578 4.677219 3.454506 3.946577 7.775287 9.584928 8.480081 9.170922 10.324853 9.841935 2.166331 3.441371 1.095605 2.190658 10.134970 9.757767 11.447103 11.118271 11.927300 4.848594 7.139074 10.210783 8.257577 11.413343 10.633018 2.502105 4.362313 0.000000 4.587858 14.190102 6.153476 7.635983 8.095567 5.750948 7.094372 5.383863 3.947850 3.450870 8.502756 9.439900 7.642968 9.951159 9.851975 9.053811 3.439323 2.166071 2.190054 1.095668 10.714397 10.798397 12.100726 12.179268 12.806565 6.010993 8.155665 10.271465 7.118478 10.935567 9.641500 4.348823 2.525574 2.513410 0.000000 6.210894 4.605623 4.355755 3.019739 2.963142 4.930175 4.233050 5.381346 6.635779 6.951782 2.791481 2.706681 5.041635 2.183389 3.836114 4.866595 7.815847 8.330377 9.031035 9.259027 1.094181 3.430126 2.156498 3.914135 3.443406 5.470379 3.776006 2.223906 6.055472 4.226575 5.797881 7.885484 8.743664 9.940609 10.302887 0.000000 7.416899 4.609311 4.956437 4.011250 5.090971 6.254153 6.304285 5.164171 6.556942 7.537602 2.690659 5.413046 7.532918 2.181684 6.794664 7.739831 7.231572 8.900582 8.618799 9.371751 3.431626 1.097228 3.909040 2.159574 3.442651 4.533065 2.435676 4.829387 8.445132 7.281349 8.788345 6.797778 9.670674 9.249539 10.457069 4.342658 0.000000 8.678160 2.692175 6.732608 5.328913 5.274906 7.381971 6.597006 7.656924 8.984711 9.401188 4.716139 4.605174 7.237755 3.460535 5.474963 6.738436 10.079041 10.790532 11.352772 11.676754 2.167256 3.908435 1.097008 3.447159 2.188023 7.551211 5.531835 3.718178 8.288293 5.396596 7.500577 10.007457 11.219776 12.206630 12.732565 2.476688 5.005396 0.000000 9.587969 2.696406 7.144224 5.955669 6.715229 8.334257 8.093953 7.512800 8.933868 9.850857 4.663980 6.581230 9.160301 3.466041 7.847912 9.045739 9.639073 11.245219 11.034103 11.774028 3.918115 2.170242 3.448322 1.096823 2.188493 6.907867 4.724274 5.683760 10.177046 8.027360 10.005053 9.179577 11.965686 11.656416 12.865446 5.010727 2.483389 4.359108 0.000000 10.821457 1.016014 8.664002 7.246125 7.398158 9.498411 8.798072 9.426846 10.831475 11.430707 6.325419 6.717833 9.499209 4.873160 7.606814 8.956577 11.795867 12.847882 13.141981 13.628977 4.062424 4.553053 2.668244 3.376549 2.102880 9.108834 6.904731 5.693141 10.575635 7.394864 9.697292 11.550993 13.367694 13.910447 14.710915 4.761893 5.504175 2.475610 3.709386 0.000000 11.127549 1.015972 8.797761 7.441789 7.854627 9.811700 9.288060 9.382837 10.817174 11.584074 6.312543 7.350316 10.145044 4.877056 8.400993 9.739875 11.650054 13.005797 13.035243 13.665021 4.558595 4.064722 3.376328 2.671492 2.103341 8.904351 6.662788 6.312888 11.219589 8.299305 10.566948 11.274482 13.627065 13.722441 14.759716 5.502984 4.771174 3.705259 2.482627 1.743080 0.000000 0.4018500 0.1148023 0.0907091 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= 265 266 267 267 267 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 16653 NPrTT= 86478 LenC2= 13701 LenP2D= 43176. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 1.64D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 266 266 266 266 266 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -993.904217231158 -994.018661466376 -0.114444235218 -994.172313468994 -0.153652002618 -994.179335501696 -0.007022032702 -994.216589718664 -0.037254216968 -994.218195737203 -0.001606018538 -994.218371587067 -0.000175849864 -994.218404303947 -0.000032716880 -994.218408814526 -0.000004510579 -994.218287502877 0.000121311649 -994.218303795861 -0.000016292984 -994.218301971396 0.000001824466 -994.218304081293 -0.000002109898 -994.218304141246 -0.000000059953 -994.218304143067 -0.000000001821 -994.218304143201 -0.000000000134 -994.218304143232 -0.000000000031 -994.218304143273 -0.000000000041 -994.218304143 18 9.900799977684e+02 -6.068858695689e+03 2.205256488194e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 260588 IEndB= 260588 NGot= 402653184 MDV= 402489043 LenX= 402489043 LenY= 402409078 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.46366624e+00 -3.29276812e-01 2.80590609e-03 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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.020477082 0.005018544 -0.000038473 -0.009611701 0.006225129 -0.000109791 0.011460505 0.022581940 -0.000025341 -0.022096135 0.018262218 -0.000067118 -0.012633123 -0.009581997 -0.000002289 0.019081973 -0.012920626 0.000050864 -0.003030192 -0.019314963 0.000029542 -0.014904315 -0.011107854 -0.000001497 0.006896220 -0.012657179 0.000033076 -0.000720444 0.021263409 -0.000039073 0.011289304 -0.019516740 0.000055510 0.016287144 0.004507881 0.000015839 -0.004584530 0.013218867 -0.000029185 -0.006208755 -0.000655484 -0.000011889 0.014935865 -0.002977158 0.000026263 -0.010675910 0.011353920 -0.000034974 0.012894272 -0.003422749 0.000023748 0.012187571 0.012317317 -0.000005190 -0.015456202 -0.001883501 -0.000017502 -0.014269525 -0.009664771 -0.000002813 -0.003302079 -0.000343487 -0.005728892 -0.003312608 -0.000339156 0.005720871 0.004395731 -0.000136215 -0.000470797 0.004393877 -0.000139027 0.000497071 0.018931397 -0.003601543 0.000006990 0.001612947 -0.005415844 0.000011354 -0.006488991 -0.002182534 -0.000001343 0.001405665 -0.000184310 0.000001952 -0.002631798 0.000980813 -0.000005442 0.003544943 0.002505624 0.000000806 0.000672014 0.004739927 -0.000007201 0.001590434 -0.004962647 0.000010430 0.000958680 0.002142668 -0.000001698 -0.002352091 -0.003957415 0.000003769 -0.003929919 0.001293817 -0.000007837 -0.002091962 0.000159150 -0.002698166 -0.002101460 0.000167694 0.002694987 0.004357656 0.000058454 -0.005358096 0.004341965 0.000072958 0.005370111 0.004807911 -0.000984635 -0.011280963 0.004832748 -0.000920493 0.011392388 0.022581940 0.007991000 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -994.234013936081 -994.235590795412 -0.001576859331 -994.235576051925 0.000014743487 -994.235598701412 -0.000022649487 -994.235600286888 -0.000001585476 -994.235682398784 -0.000082111897 -994.235697287639 -0.000014888854 -994.235696041408 0.000001246231 -994.235697434807 -0.000001393399 -994.235697448889 -0.000000014081 -994.235697449373 -0.000000000484 -994.235697449467 -0.000000000095 -994.235697449526 -0.000000000059 -994.235697450 13 9.891009567680e+02 -6.013276366612e+03 2.178122247867e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 260588 IEndB= 260588 NGot= 402653184 MDV= 402489043 LenX= 402489043 LenY= 402409078 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 V V -14.024447 -13.987691 -9.964748 -9.932992 -9.932110 -9.917101 -9.916804 -9.914924 -9.913964 -9.913350 -9.912808 -9.911969 -9.911908 -9.911083 -9.910357 -9.910283 -9.905334 -9.904829 -9.904167 -9.903585 -9.903296 -9.901992 -9.901340 -9.899189 -9.898023 -0.860315 -0.855834 -0.794575 -0.774731 -0.763970 -0.747566 -0.711771 -0.702704 -0.684374 -0.677834 -0.665105 -0.653497 -0.642764 -0.597364 -0.579817 -0.566351 -0.550604 -0.544334 -0.533026 -0.521451 -0.497117 -0.487138 -0.483794 -0.469445 -0.465906 -0.443700 -0.434144 -0.417596 -0.408891 -0.399917 -0.392115 -0.388369 -0.385872 -0.382555 -0.379138 -0.372617 -0.366228 -0.364814 -0.357214 -0.351473 -0.341463 -0.335668 -0.328611 -0.311440 -0.308113 -0.305341 -0.300150 -0.298396 -0.295595 -0.288085 -0.276510 -0.254493 -0.237598 -0.232998 -0.214993 -0.204706 -0.196784 -0.195063 -0.169444 -0.091292 -0.080231 -0.043581 -0.037825 -0.019492 -0.016601 -0.003859 0.024908 0.045240 0.077421 0.087876 0.088376 0.093895 0.100995 0.106995 0.115899 0.121785 0.127524 0.130843 0.137893 0.142799 0.143513 0.144800 0.148987 0.152368 0.155185 0.158906 0.160115 0.174237 0.189765 0.200807 0.205942 0.207947 0.211282 0.216343 0.219524 0.225974 0.237674 0.239442 0.245189 0.254292 0.256480 0.259895 0.268402 0.270684 0.275839 0.284027 0.291530 0.293984 0.295601 0.298525 0.306438 0.312082 0.315483 0.318036 0.323081 0.327396 0.334700 0.337922 0.341963 0.346207 0.348434 0.350030 0.358092 0.360019 0.361870 0.366614 0.370080 0.376192 0.378194 0.380073 0.386690 0.389610 0.394017 0.396765 0.398976 0.403840 0.408704 0.410179 0.415800 0.419922 0.422791 0.424644 0.430573 0.431154 0.434675 0.444267 0.448694 0.457786 0.464103 0.472523 0.477314 0.480113 0.485951 0.491152 0.494219 0.514571 0.521102 0.528046 0.534270 0.547653 0.557648 0.560844 0.568748 0.584638 0.588443 0.599140 0.606209 0.616417 0.627796 0.633739 0.641122 0.641624 0.647874 0.663444 0.670794 0.685915 0.688832 0.696834 0.708363 0.713523 0.720207 0.740057 0.751024 0.771219 0.785742 0.801668 0.813186 0.844539 0.861316 0.889284 0.898470 0.912914 0.922712 0.930498 0.946069 0.949010 0.952858 0.961165 0.965505 0.985652 0.997675 1.005277 1.007342 1.020732 1.024818 1.039545 1.056504 1.069720 1.096537 1.116932 1.140428 1.148178 1.159837 1.174452 1.179686 1.185533 1.197429 1.213977 1.220404 1.251446 1.257316 1.284289 1.304454 1.328944 1.348869 1.374321 1.401817 1.448031 1.469281 1.482735 1.495396 1.545592 22.259079 22.400295 22.428500 22.491512 22.529156 22.549902 22.567282 22.576657 22.591291 22.600263 22.615435 22.655714 22.664278 22.689377 22.704662 22.709547 22.731763 22.755590 22.769545 22.780709 22.783683 22.811275 22.831283 31.476607 31.589207 22.046936 22.045501 15.957685 15.953806 15.951361 15.953480 15.953591 15.954553 15.952798 15.953515 15.954732 15.951715 15.952864 15.954095 15.954709 15.954963 15.954240 15.955935 15.955895 15.951223 15.955846 15.955932 15.954046 15.954302 15.954095 1.780873 1.857179 1.514485 1.541036 1.590653 1.545662 1.600875 1.587432 1.591483 1.656139 1.657169 1.697347 1.709653 1.544885 1.622828 1.397953 1.563091 1.552197 1.464116 1.511401 1.353224 1.293353 1.449932 1.304397 1.328015 1.274560 1.396776 1.307844 1.443959 1.315156 1.414322 1.369552 1.287206 1.314257 1.204151 1.021303 1.422391 1.383897 1.351225 1.110721 1.448579 0.968796 1.495084 1.474839 1.303786 1.417286 1.471789 1.223030 1.164052 1.386209 1.264112 1.117321 1.157785 1.144087 1.238865 1.286441 1.859664 1.337733 1.420498 1.415648 1.527402 1.370011 1.460520 1.509341 1.555247 1.484671 1.635296 1.276579 1.637870 1.224675 1.311545 1.253032 1.372847 1.307783 1.296547 1.269590 1.688640 1.105480 1.156416 1.246962 1.761574 1.298423 1.304686 1.326296 1.320792 1.405165 1.410558 1.448429 1.546662 1.234597 1.320681 1.649831 1.036125 1.323768 1.313997 1.349223 1.179642 1.237537 1.454592 1.409009 1.410584 1.288689 1.477303 1.376855 1.318803 1.357022 1.487797 1.440469 1.742245 1.375758 1.475689 1.486217 1.571192 1.580508 1.438515 1.800102 1.581539 1.902048 1.929480 1.595228 1.777668 1.512901 1.588547 1.784043 1.864776 2.099171 1.770481 1.574388 1.701485 1.813149 1.835128 1.571514 1.833673 1.748158 1.686826 1.764271 1.788523 1.774810 1.845864 2.208781 2.128791 2.238972 2.022595 2.090311 2.086939 1.720477 2.130791 1.905941 1.897422 2.082898 2.121217 1.709391 2.080382 1.998492 1.805029 1.778860 1.836250 1.786779 2.375905 1.919606 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0.51578 0.25538 0.51633 0.20594 0.51625 0.25199 0.51490 0.26210 0.51503 0.26530 0.49459 0.19383 0.49472 0.19465 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.045977 -0.686722 0.119247 0.371597 0.216998 -0.548715 0.308969 -0.455499 0.428691 -0.030119 -0.457126 -0.395499 -0.468041 0.446665 -0.257233 -0.235124 -0.416222 -0.341787 -0.256101 -0.234296 -0.392968 -0.393776 -0.431935 -0.427202 0.483837 0.248030 0.222457 0.277033 0.282349 0.223727 0.228881 0.232369 0.261950 0.226379 0.228847 0.277734 0.231764 0.222995 0.219668 0.311578 0.310624 0.00000 2.47444848e+00 -1.10749654e+00 1.15802366e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.2894 -2.8150 0.2943 6.8969 -92.0002 -129.8308 -149.2126 -1.8917 -2.1974 -8.0382 31.6810 -6.1496 -25.5313 -1.8917 -2.1974 -8.0382 298.1662 3.9761 3.4473 7.4780 -104.0896 -17.6882 17.6732 -11.0865 17.5367 -19.6351 -7790.2686 -3078.2482 -365.0300 -345.9619 -139.8874 222.8185 115.5266 -46.0758 229.3053 -2214.3498 -2057.3522 -662.4332 -92.6052 56.6485 18.3706 0 -994.2356974 6.436E-9 5.657E-5 23.5540319,-4.5720993,-18.9819327,-1.4064198,-1.633678,-5.9762363 C01 [X(C23H16N2)] 2.4744485 -1.1074965 0.1158024 @ 0.000181288 0.000062941 0.000007425 -0.000039847 0.000027296 0.000023839 0.000112945 -0.000063418 0.000083974 -0.000280135 -0.000086688 -0.000052939 -0.000031236 0.000122582 -0.000035214 0.000002791 0.000024630 -0.000081764 0.000003415 0.000001489 0.000032101 0.000062716 0.000049129 0.000000728 -0.000035590 0.000073564 -0.000022288 -0.000009489 -0.000125686 0.000033003 0.000138986 -0.000119304 -0.000052978 0.000078086 -0.000084149 0.000045073 0.000078391 0.000070931 0.000006721 0.000014387 0.000098563 0.000023644 -0.000087385 0.000102341 -0.000019964 0.000007380 -0.000089893 0.000014475 -0.000015080 -0.000013165 0.000000014 -0.000079524 -0.000039805 0.000003101 -0.000015963 0.000052023 -0.000009017 0.000041730 -0.000031536 0.000008930 0.000042898 -0.000030012 0.000024270 0.000113016 -0.000027434 -0.000028905 -0.000071819 0.000000494 0.000036106 -0.000136664 0.000011551 0.000015750 0.000068526 -0.000008217 -0.000052350 -0.000003872 -0.000005570 0.000002728 -0.000001099 -0.000004128 0.000039373 -0.000083192 -0.000010469 -0.000027141 -0.000004712 0.000032729 -0.000003073 -0.000006113 -0.000004428 -0.000001069 -0.000013675 0.000016580 -0.000007074 -0.000002620 0.000010482 -0.000000882 0.000020893 -0.000010901 0.000005328 -0.000006402 0.000000578 0.000001048 -0.000015743 -0.000004905 0.000001398 0.000003805 0.000018515 0.000001386 -0.000000366 -0.000005512 0.000009751 -0.000000618 0.000012284 -0.000024714 -0.000001695 -0.000015632 0.000012962 -0.000014015 0.000031059 -0.000048154 -0.000014397 -0.000038913 0.000034401 304.25949999999983 AuxInfo=1/0/N:19,15,16,20,17,12,13,18,21,22,23,24,11,8,14,9,25,5,7,4,3,10,6,2,1/E:(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,25.2/rA:41N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s5s6;s3;s8;s1s9;s4;s5;s7;s11;s12;s13s15;s9;s10;s17;s18s19;s14;s14;s21;s22;s2s23s24;s8;s11;s12;s13;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000255777 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C23H16N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 304.25949999999983 0 1 AuxInfo=1/0/N:19,15,16,20,17,12,13,18,21,22,23,24,11,8,14,9,25,5,7,4,3,10,6,2,1/E:(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,25.2/rA:41N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s5s6;s3;s8;s1s9;s4;s5;s7;s11;s12;s13s15;s9;s10;s17;s18s19;s14;s14;s21;s22;s2s23s24;s8;s11;s12;s13;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17807.inp" -scrdir="/scratch/" chk=000255777-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 000255777 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000324 0.000069 0.036053 0.010063 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.984068e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1851.8174146227 282 664 282 84 84 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 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.25949999999983 AuxInfo=1/0/N:19,15,16,20,17,12,13,18,21,22,23,24,11,8,14,9,25,5,7,4,3,10,6,2,1/E:(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,25.2/rA:41N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s5s6;s3;s8;s1s9;s4;s5;s7;s11;s12;s13s15;s9;s10;s17;s18s19;s14;s14;s21;s22;s2s23s24;s8;s11;s12;s13;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.427927 0.000000 2.489866 8.167024 0.000000 3.693447 6.775076 1.485087 0.000000 3.663458 7.086570 2.370214 1.491294 0.000000 1.342956 9.105114 1.455233 2.395261 2.362767 0.000000 2.515661 8.512350 2.359768 2.384872 1.437445 1.469879 0.000000 2.898654 8.844341 1.392769 2.636525 3.749678 2.443554 3.666890 0.000000 2.499406 10.269236 2.433949 3.882533 4.722238 2.769480 4.221346 1.436401 0.000000 1.393188 10.954750 2.805719 4.256690 4.647250 2.322264 3.733977 2.488809 1.455967 0.000000 4.943490 5.736449 2.508840 1.383240 2.630737 3.708189 3.746169 3.165937 4.583080 5.281688 0.000000 4.921515 6.532227 3.768071 2.658686 1.416085 3.690743 2.452927 5.130414 6.134385 6.006275 3.377742 0.000000 3.164236 9.322642 3.737595 3.729262 2.489260 2.599585 1.407938 4.984041 5.329998 4.541055 5.045853 2.862217 0.000000 6.280928 4.274410 3.920891 2.600121 3.376842 4.990610 4.723328 4.609155 6.030803 6.712198 1.463909 3.564124 5.859396 0.000000 5.267484 7.551118 4.738936 3.891588 2.444042 4.249946 2.798147 6.130862 6.934691 6.527525 4.764926 1.414407 2.454063 4.959910 0.000000 4.558324 8.887039 4.736076 4.313793 2.846757 3.838072 2.425021 6.079514 6.605403 5.919817 5.454752 2.469966 1.412558 5.949139 1.419869 0.000000 3.780284 11.176918 3.763490 5.137907 6.106435 4.199158 5.653552 2.514370 1.432244 2.486229 5.615634 7.515795 6.741824 7.023736 8.358233 8.032669 0.000000 2.423322 12.378130 4.235516 5.683255 5.988728 3.627984 4.934851 3.791137 2.488124 1.429876 6.703740 7.306366 5.495804 8.137526 7.686818 6.906445 2.842181 0.000000 4.243499 12.544580 4.894436 6.339323 7.146494 5.010398 6.476519 3.787104 2.461077 2.851056 6.941323 8.554849 7.385247 8.366766 9.255455 8.749883 1.398001 2.455238 0.000000 3.709562 13.099525 5.084084 6.568717 7.095343 4.779544 6.172747 4.288201 2.852259 2.457518 7.410868 8.462212 6.844882 8.859654 8.956833 8.250786 2.453102 1.398546 1.431220 0.000000 6.766335 3.732146 4.648348 3.238817 3.498593 5.452443 4.879594 5.537190 6.895219 7.388428 2.552324 3.264045 5.797075 1.428687 4.509524 5.633670 7.987515 8.802081 9.278739 9.641995 0.000000 7.422236 3.729445 4.978585 3.801400 4.685721 6.174064 6.014558 5.419998 6.852983 7.706948 2.494011 4.808269 7.165961 1.428752 6.178085 7.229291 7.670179 9.112464 9.054271 9.703384 2.434274 0.000000 8.160122 2.451757 6.043211 4.627019 4.801779 6.843341 6.192215 6.886449 8.262910 8.788978 3.832176 4.309823 6.995683 2.472531 5.391152 6.642894 9.309201 10.202069 10.621432 11.025977 1.402569 2.811914 0.000000 8.715765 2.452830 6.304544 5.040540 5.728122 7.435007 7.124578 6.796337 8.231580 9.062440 3.797039 5.573568 8.169362 2.477759 6.850093 8.043270 9.042136 10.475165 10.429772 11.083758 2.821324 1.402687 2.450922 0.000000 9.065548 1.391857 6.780781 5.399470 5.796266 7.747529 7.221607 7.459550 8.884555 9.570245 4.344689 5.379805 8.113546 2.882580 6.520039 7.799906 9.811616 10.994419 11.174800 11.715500 2.460300 2.454535 1.428082 1.427151 0.000000 3.995332 8.452440 2.184656 2.989653 4.343009 3.462400 4.544403 1.096963 2.190451 3.481801 3.017727 5.634802 5.915137 4.353662 6.780265 6.906206 2.749327 4.673781 4.140679 4.932679 5.437522 4.926840 6.697440 6.293443 7.093406 0.000000 5.130238 6.213948 2.651844 2.099640 3.535775 4.055237 4.440151 2.789317 4.213988 5.176039 1.101838 4.425906 5.810408 2.151704 5.788793 6.375129 5.026090 6.546549 6.404298 7.061543 3.425450 2.655975 4.578322 4.037213 4.849973 2.294700 0.000000 5.842185 5.502578 4.336387 2.989501 2.191459 4.550709 3.456630 5.610739 6.765162 6.821669 3.249620 1.092956 3.954392 2.992067 2.170739 3.451604 8.086515 8.173974 9.220327 9.258316 2.530935 4.104040 3.390307 4.684337 4.400196 5.928930 4.328864 0.000000 2.959458 10.398466 4.246723 4.551692 3.473752 2.886542 2.170089 5.325051 5.379571 4.338170 5.916019 3.956223 1.094326 6.841472 3.456498 2.194343 6.724398 5.042303 7.167714 6.434221 6.831714 8.142185 8.054337 9.195625 9.176176 6.345949 6.578996 5.048312 0.000000 6.354869 7.444599 5.776165 4.812164 3.434378 5.343968 3.894051 7.165130 8.013887 7.621646 5.516651 2.172070 3.442449 5.464404 1.096085 2.179183 9.433052 8.770716 10.346319 10.047874 4.834406 6.580993 5.464086 7.057590 6.569370 7.759097 6.576080 2.486661 4.360071 0.000000 5.299589 9.700001 5.770397 5.408021 3.942180 4.761419 3.423338 7.085860 7.505829 6.688374 6.545238 3.455933 2.179428 6.989787 2.181905 1.095599 8.918801 7.538481 9.537719 8.917170 6.589865 8.254722 7.507258 9.006458 8.684863 7.950710 7.469757 4.344765 2.537042 2.503021 0.000000 4.675169 10.876340 4.125507 5.331966 6.492034 4.865472 6.261885 2.744167 2.184676 3.478218 5.537982 7.873423 7.459814 6.864324 8.850053 8.679045 1.097273 3.939452 2.169621 3.451294 7.926015 7.334341 9.177873 8.675527 9.542810 2.521925 4.772818 8.315417 7.561112 9.896424 9.623972 0.000000 2.607251 12.953745 4.846140 6.211198 6.267435 3.942063 5.044021 4.651076 3.466796 2.164849 7.354189 7.488080 5.322458 8.753669 7.668055 6.718333 3.936431 1.094534 3.460478 2.184192 9.305294 9.810530 10.703473 11.149703 11.580635 5.612812 7.325413 8.438072 4.673739 8.722421 7.209523 5.033672 0.000000 5.338769 13.279811 5.876827 7.287085 8.173735 6.085855 7.554578 4.677219 3.454507 3.946576 7.775286 9.584928 8.480080 9.170921 10.324853 9.841935 2.166331 3.441372 1.095605 2.190658 10.134969 9.757767 11.447103 11.118270 11.927300 4.848594 7.139073 10.210783 8.257577 11.413343 10.633018 2.502104 4.362313 0.000000 4.587858 14.190102 6.153475 7.635983 8.095567 5.750948 7.094372 5.383863 3.947850 3.450870 8.502756 9.439900 7.642968 9.951158 9.851975 9.053812 3.439322 2.166071 2.190054 1.095668 10.714396 10.798397 12.100726 12.179267 12.806564 6.010992 8.155664 10.271465 7.118478 10.935566 9.641500 4.348822 2.525573 2.513409 0.000000 6.210894 4.605623 4.355755 3.019739 2.963142 4.930175 4.233050 5.381346 6.635779 6.951782 2.791482 2.706680 5.041634 2.183390 3.836114 4.866595 7.815847 8.330377 9.031035 9.259027 1.094181 3.430127 2.156499 3.914134 3.443406 5.470379 3.776007 2.223906 6.055473 4.226574 5.797880 7.885485 8.743664 9.940609 10.302887 0.000000 7.416899 4.609311 4.956437 4.011250 5.090972 6.254153 6.304286 5.164171 6.556942 7.537602 2.690659 5.413046 7.532918 2.181683 6.794665 7.739831 7.231572 8.900582 8.618799 9.371751 3.431626 1.097227 3.909040 2.159574 3.442651 4.533065 2.435676 4.829387 8.445132 7.281348 8.788344 6.797779 9.670674 9.249539 10.457068 4.342658 0.000000 8.678160 2.692175 6.732608 5.328914 5.274907 7.381971 6.597007 7.656924 8.984711 9.401189 4.716140 4.605175 7.237755 3.460536 5.474964 6.738436 10.079041 10.790533 11.352772 11.676754 2.167256 3.908435 1.097008 3.447159 2.188023 7.551211 5.531836 3.718178 8.288295 5.396596 7.500577 10.007458 11.219777 12.206630 12.732565 2.476689 5.005396 0.000000 9.587970 2.696406 7.144225 5.955670 6.715230 8.334258 8.093953 7.512800 8.933868 9.850857 4.663980 6.581230 9.160301 3.466041 7.847913 9.045739 9.639073 11.245220 11.034102 11.774029 3.918115 2.170242 3.448321 1.096823 2.188493 6.907867 4.724274 5.683761 10.177046 8.027360 10.005053 9.179577 11.965687 11.656415 12.865446 5.010728 2.483389 4.359107 0.000000 10.821457 1.016014 8.664002 7.246125 7.398158 9.498410 8.798072 9.426845 10.831474 11.430707 6.325419 6.717832 9.499208 4.873160 7.606814 8.956576 11.795867 12.847882 13.141980 13.628977 4.062424 4.553052 2.668243 3.376549 2.102880 9.108834 6.904731 5.693140 10.575635 7.394863 9.697291 11.550993 13.367694 13.910446 14.710915 4.761893 5.504175 2.475609 3.709386 0.000000 11.127549 1.015972 8.797761 7.441789 7.854627 9.811700 9.288060 9.382837 10.817173 11.584073 6.312543 7.350316 10.145044 4.877056 8.400993 9.739875 11.650054 13.005797 13.035242 13.665021 4.558595 4.064722 3.376328 2.671492 2.103341 8.904351 6.662788 6.312888 11.219589 8.299304 10.566947 11.274481 13.627065 13.722440 14.759715 5.502984 4.771174 3.705259 2.482626 1.743080 0.000000 C23H16N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.25949999999983 AuxInfo=1/0/N:19,15,16,20,17,12,13,18,21,22,23,24,11,8,14,9,25,5,7,4,3,10,6,2,1/E:(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,25.2/rA:41N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s5s6;s3;s8;s1s9;s4;s5;s7;s11;s12;s13s15;s9;s10;s17;s18s19;s14;s14;s21;s22;s2s23s24;s8;s11;s12;s13;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4018499 0.1148023 0.0907091 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= 16653 NPrTT= 86478 LenC2= 13701 LenP2D= 43176. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 1.64D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 266 266 266 266 266 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -993.946471241126 -994.052137212362 -0.105665971236 -994.197048509855 -0.144911297493 -994.204243189452 -0.007194679597 -994.233360576014 -0.029117386562 -994.235408417735 -0.002047841721 -994.235527128589 -0.000118710854 -994.235548457205 -0.000021328617 -994.235549013900 -0.000000556694 -994.235608920145 -0.000059906245 -994.235629044437 -0.000020124292 -994.235626204898 0.000002839539 -994.235629338954 -0.000003134056 -994.235629439128 -0.000000100174 -994.235629440072 -0.000000000945 -994.235629440190 -0.000000000118 -994.235629440232 -0.000000000042 -994.235629440220 0.000000000011 -994.235629440 18 9.891014065126e+02 -6.013277257302e+03 2.178122806726e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 261052 IEndB= 261052 NGot= 402653184 MDV= 402488579 LenX= 402488579 LenY= 402408614 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 402652488 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 126 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.66D-14 1.00D-09 XBig12= 2.68D+03 4.02D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.66D-14 1.00D-09 XBig12= 3.15D+02 2.43D+00. 123 vectors produced by pass 2 Test12= 1.66D-14 1.00D-09 XBig12= 1.87D+00 1.11D-01. 123 vectors produced by pass 3 Test12= 1.66D-14 1.00D-09 XBig12= 1.56D-03 5.65D-03. 100 vectors produced by pass 4 Test12= 1.66D-14 1.00D-09 XBig12= 2.51D-07 5.13D-05. 18 vectors produced by pass 5 Test12= 1.66D-14 1.00D-09 XBig12= 2.89D-11 5.15D-07. 2 vectors produced by pass 6 Test12= 1.66D-14 1.00D-09 XBig12= 6.17D-15 8.61D-09. InvSVY: IOpt=1 It= 1 EMax= 7.82D-14 Solved reduced A of dimension 612 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 346.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 599.222 -3.341 325.555 2.759 13.758 115.651 1234.860 30.675 720.478 8.971 47.626 196.978 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6320.800S 2018-02-13T03:56:35.000+01:00 -14.02444 -13.98768 -9.96474 -9.93299 -9.93210 -9.91710 -9.91680 -9.91492 -9.91395 -9.91335 -9.91280 -9.91196 -9.91190 -9.91107 -9.91035 -9.91027 -9.90533 -9.90482 -9.90416 -9.90358 -9.90329 -9.90199 -9.90133 -9.89918 -9.89802 -0.86031 -0.85583 -0.79457 -0.77472 -0.76397 -0.74756 -0.71177 -0.70270 -0.68437 -0.67783 -0.66510 -0.65349 -0.64276 -0.59736 -0.57981 -0.56635 -0.55060 -0.54433 -0.53302 -0.52145 -0.49711 -0.48713 -0.48379 -0.46944 -0.46590 -0.44370 -0.43414 -0.41759 -0.40889 -0.39991 -0.39211 -0.38837 -0.38587 -0.38255 -0.37914 -0.37261 -0.36623 -0.36481 -0.35721 -0.35146 -0.34146 -0.33566 -0.32861 -0.31144 -0.30811 -0.30534 -0.30015 -0.29839 -0.29559 -0.28808 -0.27650 -0.25449 -0.23760 -0.23300 -0.21499 -0.20470 -0.19678 -0.19506 -0.16944 -0.09129 -0.08023 -0.04358 -0.03782 -0.01949 -0.01660 -0.00385 0.02491 0.04525 0.07743 0.08789 0.08839 0.09390 0.10100 0.10700 0.11591 0.12180 0.12753 0.13085 0.13791 0.14281 0.14352 0.14481 0.14899 0.15237 0.15519 0.15892 0.16013 0.17425 0.18978 0.20083 0.20596 0.20796 0.21132 0.21638 0.21954 0.22598 0.23769 0.23946 0.24521 0.25431 0.25649 0.25993 0.26843 0.27071 0.27588 0.28407 0.29157 0.29402 0.29563 0.29855 0.30645 0.31211 0.31551 0.31806 0.32312 0.32742 0.33469 0.33795 0.34198 0.34623 0.34845 0.35005 0.35810 0.36002 0.36187 0.36662 0.37008 0.37621 0.37820 0.38007 0.38670 0.38961 0.39406 0.39677 0.39900 0.40388 0.40873 0.41020 0.41579 0.41995 0.42280 0.42469 0.43057 0.43114 0.43469 0.44426 0.44870 0.45780 0.46413 0.47253 0.47733 0.48013 0.48597 0.49115 0.49420 0.51459 0.52106 0.52805 0.53428 0.54767 0.55763 0.56083 0.56875 0.58463 0.58842 0.59914 0.60622 0.61641 0.62779 0.63373 0.64112 0.64160 0.64785 0.66343 0.67079 0.68593 0.68882 0.69683 0.70838 0.71352 0.72022 0.74004 0.75104 0.77121 0.78575 0.80167 0.81323 0.84455 0.86130 0.88930 0.89847 0.91292 0.92273 0.93051 0.94607 0.94902 0.95286 0.96117 0.96551 0.98568 0.99770 1.00528 1.00735 1.02072 1.02482 1.03951 1.05650 1.06977 1.09658 1.11693 1.14045 1.14819 1.15984 1.17447 1.17971 1.18558 1.19741 1.21399 1.22043 1.25148 1.25731 1.28434 1.30445 1.32896 1.34890 1.37432 1.40183 1.44805 1.46926 1.48273 1.49541 1.54564 22.25909 22.40030 22.42850 22.49152 22.52916 22.54991 22.56729 22.57666 22.59130 22.60027 22.61544 22.65572 22.66429 22.68938 22.70467 22.70955 22.73177 22.75560 22.76955 22.78071 22.78369 22.81128 22.83129 31.47661 31.58922 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.045804 -0.686729 0.119331 0.371453 0.216801 -0.548252 0.309052 -0.455453 0.428701 -0.030186 -0.456990 -0.395414 -0.468097 0.446783 -0.257231 -0.235214 -0.416248 -0.341814 -0.256112 -0.234306 -0.393102 -0.393780 -0.432004 -0.427073 0.483833 0.248010 0.222428 0.276959 0.282347 0.223723 0.228903 0.232381 0.261964 0.226372 0.228853 0.277715 0.231783 0.222981 0.219633 0.311576 0.310622 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 N N C C C C C C C C C C C C C C C C C C C C C C C 0.045804 -0.064530 0.119331 0.371453 0.216801 -0.548252 0.309052 -0.207444 0.428701 -0.030186 -0.234563 -0.118455 -0.185750 0.446783 -0.033509 -0.006311 -0.183867 -0.079850 -0.029740 -0.005453 -0.115387 -0.161997 -0.209023 -0.207440 0.483833 0.00000 -2.52676244e+00 -9.88625649e-01 4.69659363e-02 5.99222063e+02 -3.34101521e+00 3.25555017e+02 2.75931692e+00 1.37580289e+01 1.15650793e+02 -6.0115 -0.0007 -0.0004 0.0003 2.7841 3.4130 34.2735 36.2897 52.2663 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.2678 36.2803 52.2566 77.1492 90.1019 119.9590 144.0120 162.8758 178.6094 207.3814 236.4424 262.7105 315.3423 318.4927 355.8087 370.5202 386.9941 394.4012 399.0263 410.0520 416.1759 445.2703 470.6188 478.5210 495.3405 528.5704 532.7132 552.0924 565.5079 585.6802 596.3352 618.8479 623.4136 638.9427 709.0828 719.7546 737.1644 740.3217 752.7666 761.8201 776.6333 788.9243 793.6611 813.4607 828.4739 831.4487 833.6130 868.6149 872.8182 883.3191 899.4043 918.6781 927.0889 951.1241 957.2028 964.6675 980.2837 990.3649 995.4693 998.8311 1004.4556 1017.6953 1019.4328 1039.4737 1075.4828 1118.1629 1125.0585 1135.9855 1158.0074 1169.5931 1190.3044 1193.6779 1206.2839 1235.0209 1246.5448 1255.9996 1299.7419 1308.5657 1317.2996 1327.4098 1351.7579 1378.4590 1384.9353 1395.0587 1407.4452 1409.6779 1443.4975 1448.4725 1460.4741 1473.5450 1504.0349 1518.6336 1555.1365 1562.4210 1577.9852 1603.9582 1613.0867 1619.9666 1623.7162 1634.7557 1646.8305 3064.0503 3114.2960 3115.2998 3117.5702 3121.1716 3126.6047 3134.0585 3138.4474 3145.1048 3152.4208 3158.9968 3163.5348 3167.4350 3170.9093 3562.0045 3701.7803 5.0638 4.6316 4.3550 5.0626 4.3201 5.6266 4.3314 4.9043 5.3784 4.9130 5.1659 4.6590 5.1741 5.0166 3.4757 4.1831 3.3580 1.0296 1.3129 2.9451 3.1196 4.8018 3.3517 3.1698 6.0306 4.1941 3.3234 6.4034 3.4806 5.8912 6.9052 3.9563 7.5405 6.7629 6.0477 3.5742 2.5592 4.3948 5.4118 1.3762 1.8019 3.0142 4.5345 1.4430 1.9355 3.0797 2.9639 4.0234 1.5715 1.7652 1.7395 3.7320 1.6676 1.4337 1.3911 1.4082 1.3686 1.3275 1.3907 2.6425 3.7545 2.0104 1.5899 2.2269 3.4966 1.7639 1.6180 1.3260 1.3605 1.1762 1.4159 1.2242 1.9159 2.4751 2.0364 1.9120 2.1229 1.9019 1.6827 3.2205 1.8358 3.1274 4.6096 4.1875 3.0461 3.1029 2.9238 3.6605 2.7371 3.7279 4.3810 3.1678 8.7045 6.3852 6.4075 6.7346 7.7330 6.7283 7.1119 2.4711 1.6763 1.0863 1.0868 1.0889 1.0901 1.0891 1.0858 1.0884 1.0967 1.0907 1.0943 1.0950 1.0961 1.0996 1.0972 1.0450 1.1040 0.0035 0.0036 0.0070 0.0178 0.0207 0.0477 0.0529 0.0767 0.1011 0.1245 0.1702 0.1895 0.3031 0.2998 0.2593 0.3384 0.2963 0.0944 0.1232 0.2918 0.3183 0.5609 0.4374 0.4276 0.8718 0.6904 0.5557 1.1500 0.6558 1.1906 1.4468 0.8927 1.7267 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