Gaussian 09 GINC-KIMIK2072 CBGUSER 000224949 EM64L-G09RevD.01 1-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 210.1665999999999 0 1 AuxInfo=1/0/N:16,17,8,6,7,13,4,5,15,11,14,3,12,9,10,2,1/E:(1,2)(4,5)(7,8)/CRV:6.3,9.3,10.3,13.3,14.3,15.3/rA:40ONCCCCCCC3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s1s9;s9;s10;s11;s2s12;s12s13;s2;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s14;s14;s13;s15;s1;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23582.inp" -scrdir="/scratch/" chk=000224949.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 000224949 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 14 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 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 0 2 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 16 16 16 17 17 17 10 34 14 16 17 4 5 9 18 6 19 20 7 21 22 8 23 24 8 25 26 27 28 10 11 12 13 29 14 15 15 32 30 31 33 35 36 37 38 39 40 1.3812 1.0034 1.503 1.4935 1.4945 1.5424 1.5424 1.5108 1.1291 1.5342 1.1056 1.1066 1.5342 1.1066 1.1057 1.5354 1.1066 1.1062 1.5354 1.1062 1.1066 1.1071 1.1057 1.4088 1.401 1.4109 1.3962 1.0896 1.5066 1.3982 1.3993 1.0876 1.1153 1.1155 1.0931 1.1031 1.0994 1.1008 1.0996 1.1016 1.1018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 10 14 14 16 4 4 4 5 5 9 3 3 3 6 6 19 3 3 3 7 7 21 4 4 4 8 8 23 5 5 5 8 8 25 6 6 6 7 7 27 3 3 10 1 1 9 9 9 13 10 10 14 11 11 15 2 2 2 12 12 30 12 12 13 2 2 2 35 35 36 2 2 2 38 38 39 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 34 16 17 17 5 9 18 9 18 18 6 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 8 25 26 25 26 26 7 27 28 27 28 28 10 11 11 9 12 12 13 29 29 14 15 15 15 32 32 12 30 31 30 31 31 13 33 33 35 36 37 36 37 37 38 39 40 39 40 40 110.7081 110.8199 109.8509 110.1933 110.8379 111.1425 107.5475 111.0979 107.5483 108.5031 110.8382 109.9075 109.9415 110.3619 109.8304 105.843 110.8434 109.9405 109.8975 109.8447 110.3623 105.8335 111.3301 109.9801 109.752 109.8076 109.8762 105.9536 111.3352 109.7485 109.9783 109.8772 109.8118 105.9479 111.4005 109.6586 109.9455 109.6569 109.9453 106.0938 120.3564 121.9403 117.7033 121.9923 115.4597 122.5479 120.79 119.4557 119.7544 120.312 117.8602 121.8147 120.4578 119.9053 119.6369 110.6571 108.1297 113.0119 108.334 110.1043 106.3923 120.6407 118.9541 120.4023 108.8534 114.9054 108.9483 108.0306 107.268 108.5738 115.0372 109.0304 108.8385 108.4708 108.2073 106.9615 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 34 34 16 16 16 17 17 17 14 14 14 17 17 17 14 14 14 16 16 16 5 5 5 9 9 9 18 18 18 4 4 4 9 9 9 18 18 18 4 4 5 5 18 18 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 3 3 11 11 3 3 10 10 1 1 9 9 9 9 29 29 10 10 10 15 15 15 10 10 14 14 11 11 32 32 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 10 10 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 9 12 12 30 31 12 30 31 35 36 37 35 36 37 38 39 40 38 39 40 6 19 20 6 19 20 6 19 20 7 21 22 7 21 22 7 21 22 10 11 10 11 10 11 8 23 24 8 23 24 8 23 24 8 25 26 8 25 26 8 25 26 7 27 28 7 27 28 7 27 28 6 27 28 6 27 28 6 27 28 1 12 1 12 13 29 13 29 14 15 14 15 15 32 15 32 2 30 31 2 30 31 13 33 13 33 12 33 12 33 0.5838 -179.5577 -68.7112 172.7879 55.2915 169.2889 50.7879 -66.7084 59.2755 -61.9998 175.9469 -178.9251 59.7996 -62.2537 60.2353 -61.8383 -178.181 -62.137 175.7894 59.4467 -56.3626 -178.6255 65.2538 179.5715 57.3086 -58.8122 60.9415 -61.3214 -177.4421 56.3539 -65.2832 178.6141 -179.5546 58.8083 -57.2945 -60.9497 177.4132 61.3104 -118.2631 61.7323 117.8187 -62.186 -0.2096 179.7857 55.7704 -66.1711 177.6424 177.768 55.8265 -60.36 -65.9112 172.1474 55.9608 -55.7522 -177.6265 66.1969 65.9412 -55.9331 -172.1098 -177.741 60.3848 -55.7919 -55.2041 66.3742 -177.3436 66.8372 -171.5844 -55.3023 -177.004 -55.4257 60.8565 55.1954 -66.384 177.335 176.995 55.4156 -60.8654 -66.8501 171.5706 55.2895 -0.1065 -179.9549 179.8979 0.0495 -179.9955 0.0164 0.0 -179.9882 -1.1578 -179.8616 178.6998 -0.004 -0.0946 179.9362 179.8935 -0.0757 138.6427 -102.9807 12.9886 -42.7059 75.6708 -168.3599 -0.0919 -179.4681 -178.7751 1.8487 0.1422 179.5093 -179.8885 -0.5214 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 237 240 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 55041 LenC2= 9855 LenP2D= 31851. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 4.31D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00206 0.00450 0.00456 0.00466 0.00482 0.00573 0.00632 0.00730 0.01376 0.01457 0.01590 0.01806 0.01884 0.01900 0.01985 0.02048 0.02082 0.02113 0.02113 0.02131 0.02347 0.03623 0.03768 0.03837 0.04144 0.04746 0.04805 0.04868 0.04939 0.05104 0.05462 0.05684 0.06170 0.06342 0.06504 0.06854 0.06929 0.07170 0.07300 0.08036 0.08107 0.08112 0.08159 0.08185 0.08349 0.08613 0.09974 0.12034 0.12063 0.13693 0.14189 0.14637 0.15816 0.15985 0.16001 0.16009 0.16017 0.16051 0.16105 0.16152 0.16223 0.16312 0.17452 0.17976 0.18634 0.21200 0.22103 0.23356 0.23575 0.24354 0.24983 0.25314 0.27019 0.27211 0.27674 0.27818 0.28679 0.28859 0.29076 0.30525 0.30869 0.31731 0.32029 0.32123 0.32456 0.32652 0.32918 0.32960 0.32963 0.32965 0.33000 0.33002 0.33046 0.33065 0.33072 0.33196 0.33291 0.33468 0.33495 0.33580 0.33720 0.33779 0.33966 0.34461 0.34885 0.35140 0.41626 0.42496 0.44360 0.45731 0.46554 0.47118 0.47368 0.49421 RFO step: Lambda=-7.01321427D-09. 1 2 0.00016198 0.00000003 0.00000005 0.00000005 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 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 2.67595 1.87115 2.80192 2.79251 2.78766 2.94267 2.94254 2.89246 2.11144 2.92289 2.09182 2.09475 2.92341 2.09518 2.09186 2.92366 2.09833 2.09244 2.92409 2.09237 2.09852 2.09723 2.09222 2.69137 2.68080 2.68508 2.66380 2.07263 2.88315 2.66741 2.66982 2.06992 2.09529 2.10979 2.06991 2.08514 2.11654 2.08808 2.11725 2.08778 2.08860 1.92139 1.96104 1.96308 1.95464 1.92824 1.95366 1.84493 1.95699 1.84466 1.92900 1.95323 1.91247 1.89764 1.93160 1.90669 1.85953 1.95163 1.89818 1.91220 1.90934 1.93128 1.85858 1.94428 1.91030 1.91621 1.90482 1.92548 1.86079 1.94493 1.91675 1.90831 1.92615 1.90410 1.86160 1.93825 1.90531 1.92472 1.90430 1.92442 1.86520 2.14034 2.09347 2.04937 2.13681 2.01375 2.13261 2.11986 2.07723 2.08610 2.09636 2.06610 2.12030 2.08978 2.09664 2.09676 1.97211 1.88000 1.95908 1.89629 1.90447 1.84653 2.10858 2.04861 2.12598 1.91559 1.97008 1.91542 1.88421 1.88847 1.88805 1.98211 1.91672 1.91176 1.88517 1.88003 1.88533 0.03459 -3.11302 -1.27705 2.91148 0.88569 2.78130 0.68664 -1.33915 0.96757 -1.13504 3.04077 -3.08630 1.09428 -1.01309 1.11593 -0.99683 -3.06468 -1.11231 3.05812 0.99027 -0.94855 -3.09801 1.15917 3.14034 0.99089 -1.03512 1.03915 -1.11031 -3.13632 0.94859 -1.16179 3.09635 3.14100 1.03062 -0.99442 -1.03928 3.13352 1.10849 -2.05417 1.08670 2.05058 -1.09174 -0.00269 3.13819 0.96618 -1.14194 3.10438 3.10478 0.99666 -1.04020 -1.13627 3.03879 1.00192 -0.96756 -3.10742 1.13876 1.13633 -1.00353 -3.04053 -3.10446 1.03886 -0.99814 -0.96763 1.13272 -3.10627 1.14370 -3.03913 -0.99493 -3.10049 -1.00013 1.04407 0.96894 -1.13201 3.10775 3.10340 1.00245 -1.04098 -1.13985 3.04239 0.99896 -0.01779 3.13023 3.12451 -0.01066 -3.13881 0.00401 0.00210 -3.13826 -0.01106 -3.12188 3.12453 0.01371 0.00308 -3.13836 -3.13975 0.00199 2.75626 -1.44163 0.56382 -0.41708 1.66821 -2.60952 -0.00816 3.13792 -3.11854 0.02754 0.00003 3.13693 3.14147 -0.00481 0.00004 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 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 -0.00001 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 -0.00001 -0.00001 0.00000 0.00001 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 0.00000 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 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0.00002 0.00000 -0.00001 -0.00006 0.00000 -0.00006 -0.00002 0.00000 -0.00002 -0.00004 0.00003 0.00000 0.00003 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00002 0.00003 0.00000 -0.00003 -0.00004 0.00000 0.00004 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00003 0.00002 -0.00002 0.00002 0.00000 -0.00001 -0.00003 0.00004 -0.00001 0.00002 -0.00002 -0.00002 0.00005 -0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00000 0.00003 -0.00044 -0.00044 -0.00024 -0.00020 -0.00019 -0.00016 -0.00012 -0.00011 0.00009 0.00012 0.00012 -0.00001 0.00002 0.00002 -0.00005 -0.00001 -0.00005 0.00002 0.00006 0.00002 0.00000 0.00000 -0.00001 -0.00003 -0.00003 -0.00004 -0.00002 -0.00002 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00004 0.00004 0.00003 0.00008 0.00005 0.00008 0.00005 0.00004 0.00001 0.00003 0.00006 0.00004 0.00002 0.00004 0.00002 0.00003 0.00006 0.00004 -0.00002 -0.00003 -0.00004 -0.00003 -0.00005 -0.00006 -0.00001 -0.00002 -0.00004 -0.00005 -0.00007 -0.00004 -0.00007 -0.00008 -0.00006 -0.00005 -0.00007 -0.00004 0.00005 0.00007 0.00005 0.00006 0.00008 0.00006 0.00006 0.00008 0.00006 -0.00007 -0.00007 -0.00004 -0.00004 0.00006 0.00000 0.00003 -0.00003 0.00004 0.00004 0.00003 0.00003 -0.00001 -0.00001 0.00005 0.00005 0.00028 0.00023 0.00023 0.00028 0.00023 0.00023 -0.00002 0.00003 -0.00002 0.00003 0.00001 -0.00004 0.00001 -0.00004 2.67606 1.87117 2.80190 2.79248 2.78762 2.94269 2.94254 2.89241 2.11145 2.92290 2.09181 2.09474 2.92341 2.09517 2.09185 2.92366 2.09833 2.09244 2.92409 2.09237 2.09852 2.09723 2.09222 2.69135 2.68080 2.68505 2.66380 2.07262 2.88314 2.66743 2.66980 2.06992 2.09528 2.10980 2.06992 2.08513 2.11655 2.08807 2.11727 2.08778 2.08859 1.92134 1.96105 1.96302 1.95461 1.92823 1.95364 1.84489 1.95702 1.84467 1.92903 1.95323 1.91246 1.89764 1.93161 1.90668 1.85954 1.95163 1.89817 1.91220 1.90934 1.93128 1.85860 1.94426 1.91031 1.91621 1.90481 1.92550 1.86080 1.94494 1.91675 1.90831 1.92616 1.90408 1.86161 1.93822 1.90531 1.92473 1.90430 1.92442 1.86522 2.14036 2.09348 2.04935 2.13678 2.01374 2.13265 2.11986 2.07722 2.08611 2.09637 2.06609 2.12030 2.08979 2.09664 2.09675 1.97211 1.87997 1.95910 1.89628 1.90449 1.84653 2.10857 2.04859 2.12602 1.91557 1.97010 1.91541 1.88419 1.88851 1.88804 1.98212 1.91671 1.91177 1.88515 1.88002 1.88537 0.03415 -3.11346 -1.27729 2.91128 0.88549 2.78114 0.68652 -1.33926 0.96766 -1.13492 3.04090 -3.08631 1.09430 -1.01307 1.11588 -0.99684 -3.06472 -1.11229 3.05818 0.99030 -0.94856 -3.09801 1.15916 3.14031 0.99086 -1.03516 1.03913 -1.11033 -3.13635 0.94858 -1.16179 3.09634 3.14099 1.03062 -0.99443 -1.03925 3.13357 1.10852 -2.05409 1.08676 2.05066 -1.09169 -0.00265 3.13820 0.96622 -1.14188 3.10442 3.10480 0.99670 -1.04018 -1.13624 3.03885 1.00196 -0.96758 -3.10745 1.13872 1.13630 -1.00358 -3.04059 -3.10448 1.03883 -0.99818 -0.96768 1.13265 -3.10631 1.14363 -3.03921 -0.99499 -3.10054 -1.00020 1.04402 0.96899 -1.13194 3.10780 3.10346 1.00253 -1.04092 -1.13978 3.04247 0.99903 -0.01786 3.13016 3.12447 -0.01070 -3.13876 0.00401 0.00212 -3.13829 -0.01102 -3.12184 3.12457 0.01375 0.00307 -3.13837 -3.13971 0.00204 2.75654 -1.44140 0.56406 -0.41680 1.66844 -2.60928 -0.00818 3.13795 -3.11856 0.02757 0.00003 3.13689 3.14148 -0.00486 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000004 0.000800 0.000162 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.072583e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 16 16 16 17 17 17 10 34 14 16 17 4 5 9 18 6 19 20 7 21 22 8 23 24 8 25 26 27 28 10 11 12 13 29 14 15 15 32 30 31 33 35 36 37 38 39 40 1.4161 0.9902 1.4827 1.4777 1.4752 1.5572 1.5571 1.5306 1.1173 1.5467 1.1069 1.1085 1.547 1.1087 1.107 1.5471 1.1104 1.1073 1.5474 1.1072 1.1105 1.1098 1.1072 1.4242 1.4186 1.4209 1.4096 1.0968 1.5257 1.4115 1.4128 1.0954 1.1088 1.1165 1.0954 1.1034 1.12 1.105 1.1204 1.1048 1.1052 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 10 14 14 16 4 4 4 5 5 9 3 3 3 6 6 19 3 3 3 7 7 21 4 4 4 8 8 23 5 5 5 8 8 25 6 6 6 7 7 27 3 3 10 1 1 9 9 9 13 10 10 14 11 11 15 2 2 2 12 12 30 12 12 13 2 2 2 35 35 36 2 2 2 38 38 39 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 34 16 17 17 5 9 18 9 18 18 6 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 8 25 26 25 26 26 7 27 28 27 28 28 10 11 11 9 12 12 13 29 29 14 15 15 15 32 32 12 30 31 30 31 31 13 33 33 35 36 37 36 37 37 38 39 40 39 40 40 110.0877 112.3596 112.476 111.9925 110.4798 111.9364 105.7067 112.1273 105.6915 110.5237 111.912 109.5766 108.7265 110.6723 109.2452 106.543 111.8204 108.7576 109.5612 109.397 110.6542 106.489 111.3992 109.4522 109.7908 109.138 110.3221 106.6153 111.4365 109.8218 109.3383 110.3604 109.097 106.6617 111.0533 109.1661 110.2782 109.1086 110.261 106.8681 122.6324 119.9472 117.4204 122.4304 115.3793 122.1893 121.4589 119.0165 119.5245 120.1124 118.3791 121.4843 119.7354 120.1289 120.1357 112.9937 107.7158 112.2469 108.6495 109.1178 105.7984 120.8128 117.3768 121.8099 109.7552 112.8772 109.7457 107.9573 108.2012 108.1771 113.5667 109.8202 109.5359 108.0125 107.7176 108.0216 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 34 34 16 16 16 17 17 17 14 14 14 17 17 17 14 14 14 16 16 16 5 5 5 9 9 9 18 18 18 4 4 4 9 9 9 18 18 18 4 4 5 5 18 18 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 3 3 11 11 3 3 10 10 1 1 9 9 9 9 29 29 10 10 10 15 15 15 10 10 14 14 11 11 32 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 10 10 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 9 12 12 30 31 12 30 31 35 36 37 35 36 37 38 39 40 38 39 40 6 19 20 6 19 20 6 19 20 7 21 22 7 21 22 7 21 22 10 11 10 11 10 11 8 23 24 8 23 24 8 23 24 8 25 26 8 25 26 8 25 26 7 27 28 7 27 28 7 27 28 6 27 28 6 27 28 6 27 28 1 12 1 12 13 29 13 29 14 15 14 15 15 32 15 32 2 30 31 2 30 31 13 33 13 33 12 33 12 1.982 -178.3629 -73.1695 166.8155 50.7461 159.3566 39.3416 -76.7279 55.4377 -65.0327 174.2235 -176.8317 62.6978 -58.0459 63.938 -57.1144 -175.593 -63.7305 175.2172 56.7386 -54.3479 -177.5028 66.4156 179.9284 56.7735 -59.3081 59.5389 -63.616 -179.6976 54.3501 -66.5659 177.4081 179.9662 59.0502 -56.9758 -59.5464 179.5376 63.5115 -117.6953 62.2634 117.4894 -62.5518 -0.1539 179.8049 55.3582 -65.4282 177.8679 177.8911 57.1046 -59.5993 -65.1037 174.1099 57.406 -55.4369 -178.0421 65.2463 65.1071 -57.4981 -174.2097 -177.8727 59.5221 -57.1895 -55.4413 64.9001 -177.9759 65.5292 -174.1294 -57.0055 -177.6448 -57.3034 59.8205 55.5163 -64.8592 178.0609 177.8116 57.4361 -59.6438 -65.3083 174.3162 57.2363 -1.0192 179.349 179.0211 -0.6107 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 210.1665999999999 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-3.0835 -49.0526 1.8598 18.4822 42.0929 -1201.2908 -1148.1186 -236.9691 21.7546 16.7250 -15.2223 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1665999999999 AuxInfo=1/0/N:16,17,8,6,7,13,4,5,15,11,14,3,12,9,10,2,1/E:(1,2)(4,5)(7,8)/CRV:6.3,9.3,10.3,13.3,14.3,15.3/rA:40ONCCCCCCC3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s1s9;s9;s10;s11;s2s12;s12s13;s2;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s14;s14;s13;s15;s1;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.208669 0.000000 3.010530 6.355217 0.000000 4.105695 7.176343 1.557192 0.000000 4.091033 7.361348 1.557123 2.558555 0.000000 5.128510 8.593687 2.571940 1.546729 2.987480 0.000000 5.115731 8.747831 2.570720 2.985739 1.547003 2.551067 0.000000 5.823850 9.349601 3.007470 2.555821 2.556804 1.547132 1.547360 0.000000 2.489308 4.974939 1.530623 2.558999 2.561816 3.933626 3.934788 4.431095 0.000000 1.416052 3.797717 2.592725 3.664946 3.666107 4.972726 4.972805 5.599907 1.424211 0.000000 3.751248 5.141555 2.554051 3.146442 3.152683 4.584801 4.588864 4.933951 1.418616 2.429343 0.000000 2.397682 2.508690 3.904682 4.853816 4.863298 6.265050 6.271826 6.892678 2.490653 1.420885 2.835036 0.000000 4.224777 4.294419 3.861496 4.457466 4.465360 5.945463 5.951275 6.342296 2.467136 2.810831 1.409624 2.455906 0.000000 2.793585 1.482711 5.144613 6.124172 6.121447 7.455995 7.453116 8.149966 3.879281 2.553795 4.360416 1.525698 3.862461 0.000000 3.693153 2.895704 4.381185 5.158564 5.167918 6.659788 6.666746 7.189332 2.850779 2.432673 2.441034 1.411533 1.412808 2.563133 0.000000 4.662070 1.477732 6.607139 7.129242 7.812507 8.558996 9.133866 9.507276 5.285588 4.236511 5.403497 3.114936 4.594643 2.459503 3.373062 0.000000 5.151518 1.475167 7.593070 8.510027 8.531162 9.874577 9.892202 10.600277 6.269403 5.000617 6.512641 3.794375 5.657702 2.459044 4.246218 2.447956 0.000000 2.539282 6.424715 1.117326 2.148322 2.148055 2.754914 2.753114 3.313694 2.188698 2.694701 3.478231 4.113597 4.654876 5.099141 4.898756 6.699495 7.547216 0.000000 3.923402 6.775891 2.192098 1.106943 3.517190 2.196939 3.991670 3.519839 2.780340 3.575021 3.433337 4.667176 4.548114 5.814975 5.059809 6.537463 8.114150 2.494610 0.000000 4.811536 7.379979 2.182191 1.108493 2.836492 2.179768 3.397983 2.834515 2.787650 4.074768 2.834752 5.066811 4.111020 6.465539 5.063033 7.300415 8.778541 3.070183 1.775623 0.000000 4.797783 7.565961 2.182705 2.838336 1.108721 3.401580 2.182144 2.837992 2.789711 4.074893 2.841094 5.074955 4.118667 6.461464 5.071520 7.994507 8.798313 3.070455 3.843299 2.666315 0.000000 3.896868 7.106264 2.191854 3.517064 1.106963 3.993021 2.196966 3.520518 2.785282 3.577293 3.444194 4.684503 4.562505 5.810408 5.077009 7.754174 8.152259 2.493360 4.355912 3.842092 1.775198 0.000000 4.890027 8.643635 2.857190 2.183859 3.403169 1.110389 2.831438 2.180138 4.260296 5.045975 5.175918 6.407272 6.498781 7.431087 7.017922 8.619502 9.838476 2.580770 2.512882 3.094897 4.085276 4.231411 0.000000 6.001763 9.252451 3.527708 2.185907 3.992138 1.107274 3.513944 2.193076 4.738402 5.790220 5.220693 7.005725 6.526645 8.210162 7.306973 9.067184 10.577255 3.768907 2.532448 2.497288 4.228356 5.040596 1.778246 0.000000 5.983277 9.497166 3.527122 3.991577 2.186517 3.514221 1.107235 2.193737 4.741403 5.791242 5.228831 7.017243 6.537777 8.206517 7.319500 9.980871 10.606232 3.766686 5.040100 4.226483 2.501048 2.532392 3.840769 4.360043 0.000000 4.872388 8.799837 2.852500 3.397942 2.182698 2.829043 1.110488 2.179878 4.258029 5.042481 5.176790 6.410740 6.501428 7.424607 7.021619 9.210264 9.853517 2.574769 4.226368 4.079166 3.095798 2.511681 2.656611 3.839367 1.778830 0.000000 6.394897 9.582183 3.411851 2.832276 2.832135 2.180071 2.179524 1.109808 4.623204 5.936737 4.800708 7.111717 6.169225 8.477998 7.190652 9.718602 10.890763 4.005399 3.843119 2.659779 2.662358 3.842890 3.092765 2.504579 2.505312 3.092234 0.000000 6.673412 10.357181 4.014254 3.516783 3.517484 2.192428 2.192408 1.107157 5.485489 6.588564 6.039404 7.918567 7.448241 9.122406 8.273678 10.502779 11.579625 4.134193 4.363753 3.842784 3.845894 4.363966 2.501792 2.536457 2.535832 2.502619 1.780604 0.000000 4.652435 6.206228 2.739433 2.994965 2.999646 4.283038 4.286305 4.445859 2.173671 3.425926 1.096787 3.931798 2.171120 5.457188 3.432847 6.404852 7.585589 3.821408 3.502990 2.356272 2.362101 3.511048 5.065918 4.815276 4.822660 5.066396 4.094682 5.543225 0.000000 3.071341 2.104364 5.488982 6.663892 6.245019 7.919645 7.570929 8.451191 4.299457 3.001006 4.817409 2.153847 4.351829 1.108779 3.106399 3.386617 2.535837 5.384654 6.495110 7.034786 6.620779 5.743151 7.860872 8.766439 8.223772 7.491005 8.807899 9.399774 5.891460 0.000000 2.410924 2.167567 5.131608 6.029550 6.250797 7.254143 7.437729 8.075277 4.088066 2.685818 4.840166 2.165635 4.587102 1.116454 3.414599 2.690193 2.894273 4.875466 5.599126 6.531477 6.743529 5.998017 7.079778 7.989347 8.273272 7.271992 8.524957 8.979803 5.916274 1.774797 0.000000 5.319915 4.929619 4.730113 5.163083 5.170205 6.615401 6.621057 6.924107 3.455943 3.906181 2.176441 3.446330 1.095355 4.740898 2.179381 5.162162 6.247505 5.617298 5.296654 4.614755 4.621815 5.309868 7.283363 7.100275 7.111656 7.286094 6.589309 8.027443 2.499937 5.204457 5.542520 0.000000 4.544619 2.500924 5.476293 6.219032 6.230543 7.733465 7.742504 8.271124 3.945763 3.413484 3.446137 2.148059 2.197095 2.732026 1.095351 3.028810 3.734080 5.968952 6.065123 6.076518 6.087238 6.086231 8.092518 8.346628 8.362680 8.098375 8.236550 9.359549 4.354378 3.223376 3.716894 2.540151 0.000000 0.990169 5.185216 2.504405 3.572038 3.567047 4.376410 4.371044 5.058470 2.534821 1.987155 3.936128 3.239341 4.695090 3.781373 4.413758 5.556904 6.136484 1.748688 3.481536 4.426744 4.422215 3.472086 4.026002 5.292705 5.284982 4.016176 5.739246 5.833509 4.668446 4.021128 3.355492 5.776829 5.353311 0.000000 4.395761 2.122133 5.901685 6.274227 7.147330 7.736589 8.457683 8.711005 4.586648 3.751144 4.591156 2.754138 3.833727 2.678430 2.820286 1.103406 3.400123 6.112270 5.667632 6.361614 7.256886 7.216712 7.886146 8.180432 9.321994 8.619682 8.857549 9.720324 5.530081 3.728868 2.940373 4.387036 2.672338 5.203199 0.000000 4.638791 2.173706 6.828777 7.293656 8.134086 8.629065 9.347630 9.682863 5.662730 4.525771 6.007046 3.648421 5.396392 2.808399 4.212449 1.120022 2.778492 6.757843 6.595524 7.601385 8.442187 8.098143 8.559590 9.115688 10.256112 9.309113 9.999021 10.619052 7.013489 3.723619 2.575694 6.066036 4.041961 5.481950 1.798331 0.000000 5.752721 2.123191 7.585040 8.048658 8.759179 9.508393 10.114827 10.454874 6.217037 5.248784 6.161169 4.043968 5.190637 3.410600 4.021053 1.104965 2.687652 7.744965 7.448648 8.127116 8.858240 8.707744 9.622190 9.966433 10.940480 10.242804 10.600280 11.468545 7.112179 4.212444 3.738980 5.569183 3.420541 6.650741 1.788886 1.802093 0.000000 5.167999 2.180146 7.860295 8.752493 8.879162 10.036626 10.146300 10.841377 6.661830 5.303540 7.100235 4.290446 6.399315 2.809863 4.997530 2.796358 1.120403 7.663441 8.280370 9.140722 9.265665 8.507072 9.881069 10.735699 10.911045 9.993662 11.230648 11.767925 8.191162 2.896637 2.807786 7.088346 4.640855 6.113303 3.810351 2.661396 3.137162 0.000000 5.275334 2.121775 7.694890 8.767305 8.460220 10.100231 9.835094 10.682619 6.387550 5.137907 6.630084 3.970289 5.788474 2.692773 4.408931 3.401655 1.104807 7.646928 8.498436 9.036982 8.725021 7.951316 10.068840 10.882456 10.460045 9.788282 10.972981 11.657038 7.691377 2.300561 3.278753 6.368679 3.914445 6.247570 4.226891 3.801915 3.676367 1.800399 0.000000 6.153678 2.118509 8.458091 9.291978 9.409178 10.705730 10.806863 11.458281 7.073798 5.882945 7.157295 4.589237 6.156651 3.409342 4.781824 2.673567 1.105240 8.487813 8.860422 9.476536 9.594643 9.069080 10.724361 11.354255 11.517853 10.826156 11.685808 12.462212 8.195532 3.568417 3.882212 6.594404 4.064819 7.139532 3.671345 3.099208 2.436583 1.797376 1.788210 0.000000 1.2093746 0.1951726 0.1877711 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= 211 211 211 211 211 MxSgAt= 40 MxSgA2= 40. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 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= 11026 NPrTT= 55041 LenC2= 9787 LenP2D= 31512. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 4.70D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 211 211 211 211 211 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -714.020602966452 -714.128007725598 -0.107404759146 -714.366740330321 -0.238732604723 -714.369879694647 -0.003139364326 -714.379701408643 -0.009821713996 -714.380529089154 -0.000827680511 -714.380553259534 -0.000024170380 -714.380557828729 -0.000004569195 -714.380552500624 0.000005328105 -714.380552563047 -0.000000062423 -714.380552904174 -0.000000341127 -714.380553093909 -0.000000189735 -714.380553107853 -0.000000013944 -714.380553108203 -0.000000000350 -714.380553108281 -0.000000000078 -714.380553108290 -0.000000000008 -714.380553108 16 7.110815116556e+02 -4.113120279894e+03 1.461720321958e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279905004. IVT= 161190 IEndB= 161190 NGot= 402653184 MDV= 127857229 LenX= 127857229 LenY= 127810132 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.69707223e-01 4.10798129e-01 -2.73144585e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 8 7 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 1 1 1 1 -0.009801045 0.024286928 -0.013965601 0.002610887 0.014509182 -0.008276670 0.004761863 -0.001885665 0.000678340 0.000253327 0.006308016 0.002561396 -0.000887609 0.000574482 -0.006930606 -0.004215308 0.002802590 0.007262199 -0.005779084 -0.004546473 -0.004864925 -0.006843561 0.001989778 -0.000162693 -0.000768647 0.004104042 -0.002011709 0.005824470 -0.008107335 0.003477450 -0.006105060 -0.002988815 0.002637852 -0.002328167 0.003490200 -0.002212403 0.001339756 -0.009133880 0.005547643 0.007862999 -0.002478043 -0.000943753 0.008651413 -0.005927965 0.001314218 -0.000645250 -0.016424210 0.002809930 -0.001214277 -0.015582125 0.007918235 -0.008887427 -0.005417111 0.004447870 0.001281966 0.000597791 0.000122808 -0.000276244 -0.001822345 -0.001398694 0.000272061 0.000291812 0.002261945 0.001100024 0.000043490 -0.000767417 0.000841978 0.001135951 -0.002087884 -0.000543672 0.000398097 0.001033210 -0.000771762 -0.000635713 -0.000708767 0.001205584 0.002329829 -0.000139107 0.000970116 -0.001653019 0.000807127 -0.001244818 0.000654333 -0.000238934 -0.003777110 -0.002308572 0.001847534 0.002200340 0.002177719 0.003534728 0.001586375 -0.000822862 0.001962986 0.000311316 -0.004757008 0.002759490 0.001995699 0.001238693 -0.000167450 0.011117561 -0.002773493 0.000346312 -0.000672045 0.000059315 -0.000113580 -0.000614072 0.009875299 -0.005454383 0.002752787 0.000268917 0.001185581 -0.002763119 0.010222763 -0.003290155 -0.000393598 -0.000982231 -0.002665373 0.001591356 0.000887637 0.001883249 0.024286928 0.005201228 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -714.387417864300 -714.387425955284 -0.000008090984 -714.387425901229 0.000000054055 -714.387425985275 -0.000000084046 -714.387425990540 -0.000000005265 -714.387425991343 -0.000000000803 -714.387425991394 -0.000000000052 -714.387425991373 0.000000000022 -714.387425991 8 7.105957352302e+02 -4.082109344653e+03 1.446505307090e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279905004. IVT= 161190 IEndB= 161190 NGot= 402653184 MDV= 127857229 LenX= 127857229 LenY= 127810132 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= 23436 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 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 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5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 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 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 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-0.000013224 0.000004283 -0.000005257 0.000003122 0.000015989 -0.000012133 -0.000003213 -0.000000126 0.000000024 0.000010222 -0.000003641 0.000000584 0.000000395 0.000000519 0.000002608 0.000006894 0.000001751 0.000001859 0.000002010 -0.000004194 0.000001045 0.000005577 -0.000015404 0.000016224 -0.000001661 0.000010843 -0.000050712 0.000031197 0.000000940 -0.000004391 -0.000003894 -0.000005210 0.000016553 -0.000016418 0.000008356 0.000007622 -0.000008648 0.000001407 0.000001185 -0.000000125 -0.000008685 -0.000020344 0.000003167 0.000005849 -0.000008014 -0.000008461 -0.000008937 -0.000005303 0.000004996 -0.000002514 0.000005186 0.000003140 0.000002009 -0.000002777 0.000001993 0.000000509 -0.000000829 0.000000990 -0.000000669 0.000003054 0.000000199 -0.000002140 0.000004002 0.000001270 0.000000422 -0.000001229 0.000006145 0.000002947 -0.000001435 0.000005255 -0.000001421 0.000004365 0.000003264 -0.000001880 0.000003535 0.000006525 0.000001422 0.000000649 0.000003156 0.000001740 0.000000439 0.000006087 0.000001878 0.000000801 -0.000001842 0.000000541 0.000002267 -0.000000580 -0.000000513 0.000002551 -0.000001473 0.000000534 -0.000001711 -0.000005949 0.000002349 0.000001444 -0.000004597 -0.000012956 -0.000001535 -0.000002950 0.000002177 -0.000001252 -0.000006757 0.000000403 -0.000000185 0.000001266 0.000001799 -0.000002420 -0.000008555 -0.000000032 0.000003077 -0.000005392 -0.000005017 0.000002593 -0.000007120 -0.000003798 0.000000741 -0.000006012 210.1665999999999 AuxInfo=1/0/N:16,17,8,6,7,13,4,5,15,11,14,3,12,9,10,2,1/E:(1,2)(4,5)(7,8)/CRV:6.3,9.3,10.3,13.3,14.3,15.3/rA:40ONCCCCCCC3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s1s9;s9;s10;s11;s2s12;s12s13;s2;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s14;s14;s13;s15;s1;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000224949 EM64L-G09RevD.01 1-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C15H23NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.1665999999999 0 1 AuxInfo=1/0/N:16,17,8,6,7,13,4,5,15,11,14,3,12,9,10,2,1/E:(1,2)(4,5)(7,8)/CRV:6.3,9.3,10.3,13.3,14.3,15.3/rA:40ONCCCCCCC3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s1s9;s9;s10;s11;s2s12;s12s13;s2;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s14;s14;s13;s15;s1;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24337.inp" -scrdir="/scratch/" chk=000224949-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 000224949 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 14 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 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 0 2 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000300 0.000079 0.079058 0.027343 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.039258e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1210.6208954392 216 500 216 64 64 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1665999999999 AuxInfo=1/0/N:16,17,8,6,7,13,4,5,15,11,14,3,12,9,10,2,1/E:(1,2)(4,5)(7,8)/CRV:6.3,9.3,10.3,13.3,14.3,15.3/rA:40ONCCCCCCC3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s1s9;s9;s10;s11;s2s12;s12s13;s2;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s14;s14;s13;s15;s1;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.208669 0.000000 3.010530 6.355216 0.000000 4.105695 7.176342 1.557192 0.000000 4.091033 7.361348 1.557124 2.558555 0.000000 5.128510 8.593686 2.571939 1.546729 2.987480 0.000000 5.115731 8.747831 2.570720 2.985739 1.547003 2.551067 0.000000 5.823849 9.349601 3.007470 2.555821 2.556803 1.547132 1.547359 0.000000 2.489307 4.974939 1.530622 2.558999 2.561816 3.933626 3.934788 4.431095 0.000000 1.416053 3.797717 2.592724 3.664946 3.666107 4.972725 4.972805 5.599907 1.424210 0.000000 3.751248 5.141556 2.554051 3.146441 3.152683 4.584801 4.588864 4.933950 1.418616 2.429342 0.000000 2.397683 2.508690 3.904682 4.853816 4.863298 6.265050 6.271826 6.892678 2.490653 1.420886 2.835036 0.000000 4.224776 4.294419 3.861496 4.457465 4.465360 5.945462 5.951274 6.342295 2.467136 2.810831 1.409624 2.455906 0.000000 2.793586 1.482710 5.144613 6.124172 6.121447 7.455994 7.453117 8.149966 3.879281 2.553796 4.360416 1.525698 3.862461 0.000000 3.693153 2.895704 4.381184 5.158563 5.167917 6.659787 6.666746 7.189331 2.850779 2.432673 2.441034 1.411532 1.412808 2.563133 0.000000 4.662070 1.477732 6.607139 7.129241 7.812506 8.558995 9.133865 9.507276 5.285587 4.236511 5.403497 3.114936 4.594642 2.459502 3.373063 0.000000 5.151518 1.475166 7.593070 8.510027 8.531162 9.874576 9.892202 10.600277 6.269403 5.000617 6.512641 3.794375 5.657702 2.459044 4.246218 2.447957 0.000000 2.539282 6.424715 1.117325 2.148322 2.148055 2.754913 2.753114 3.313694 2.188698 2.694700 3.478230 4.113598 4.654875 5.099141 4.898756 6.699494 7.547215 0.000000 3.923401 6.775891 2.192097 1.106943 3.517190 2.196939 3.991670 3.519839 2.780340 3.575020 3.433336 4.667176 4.548113 5.814975 5.059808 6.537462 8.114149 2.494609 0.000000 4.811535 7.379979 2.182191 1.108492 2.836492 2.179768 3.397982 2.834514 2.787650 4.074768 2.834752 5.066811 4.111019 6.465539 5.063033 7.300414 8.778540 3.070182 1.775623 0.000000 4.797784 7.565962 2.182706 2.838335 1.108720 3.401579 2.182143 2.837991 2.789711 4.074893 2.841094 5.074956 4.118668 6.461465 5.071520 7.994507 8.798313 3.070454 3.843298 2.666314 0.000000 3.896869 7.106265 2.191854 3.517065 1.106963 3.993021 2.196966 3.520518 2.785282 3.577293 3.444194 4.684504 4.562505 5.810408 5.077009 7.754174 8.152260 2.493361 4.355912 3.842092 1.775198 0.000000 4.890027 8.643635 2.857189 2.183859 3.403168 1.110389 2.831438 2.180138 4.260295 5.045975 5.175917 6.407271 6.498780 7.431087 7.017922 8.619501 9.838475 2.580769 2.512882 3.094897 4.085275 4.231410 0.000000 6.001764 9.252451 3.527708 2.185908 3.992138 1.107274 3.513943 2.193076 4.738402 5.790220 5.220693 7.005725 6.526645 8.210163 7.306974 9.067184 10.577256 3.768907 2.532448 2.497289 4.228356 5.040596 1.778246 0.000000 5.983278 9.497167 3.527122 3.991577 2.186517 3.514220 1.107235 2.193737 4.741403 5.791242 5.228831 7.017244 6.537777 8.206517 7.319499 9.980871 10.606232 3.766686 5.040101 4.226483 2.501047 2.532392 3.840769 4.360043 0.000000 4.872388 8.799837 2.852500 3.397943 2.182698 2.829043 1.110489 2.179878 4.258029 5.042481 5.176790 6.410740 6.501428 7.424607 7.021619 9.210264 9.853518 2.574769 4.226369 4.079166 3.095798 2.511681 2.656612 3.839368 1.778831 0.000000 6.394897 9.582183 3.411852 2.832276 2.832135 2.180071 2.179524 1.109808 4.623204 5.936737 4.800708 7.111718 6.169225 8.477998 7.190651 9.718602 10.890763 4.005399 3.843119 2.659779 2.662358 3.842890 3.092765 2.504579 2.505311 3.092234 0.000000 6.673413 10.357182 4.014255 3.516784 3.517484 2.192428 2.192408 1.107158 5.485489 6.588564 6.039404 7.918568 7.448241 9.122407 8.273679 10.502779 11.579626 4.134193 4.363753 3.842784 3.845894 4.363966 2.501793 2.536457 2.535833 2.502619 1.780605 0.000000 4.652435 6.206229 2.739434 2.994965 2.999646 4.283038 4.286305 4.445859 2.173672 3.425926 1.096787 3.931798 2.171120 5.457189 3.432847 6.404852 7.585589 3.821407 3.502989 2.356272 2.362101 3.511049 5.065918 4.815277 4.822660 5.066396 4.094682 5.543226 0.000000 3.071342 2.104364 5.488982 6.663893 6.245019 7.919645 7.570930 8.451191 4.299457 3.001007 4.817410 2.153848 4.351829 1.108779 3.106399 3.386617 2.535837 5.384654 6.495110 7.034786 6.620780 5.743151 7.860872 8.766440 8.223772 7.491006 8.807899 9.399775 5.891461 0.000000 2.410924 2.167567 5.131607 6.029549 6.250797 7.254143 7.437729 8.075277 4.088066 2.685818 4.840166 2.165635 4.587101 1.116454 3.414599 2.690193 2.894273 4.875466 5.599125 6.531476 6.743529 5.998017 7.079778 7.989348 8.273272 7.271992 8.524957 8.979803 5.916274 1.774797 0.000000 5.319915 4.929619 4.730113 5.163082 5.170204 6.615400 6.621056 6.924106 3.455943 3.906180 2.176441 3.446330 1.095356 4.740898 2.179381 5.162162 6.247505 5.617297 5.296653 4.614754 4.621815 5.309869 7.283363 7.100275 7.111656 7.286094 6.589309 8.027443 2.499936 5.204458 5.542520 0.000000 4.544619 2.500924 5.476293 6.219031 6.230543 7.733465 7.742504 8.271123 3.945763 3.413484 3.446138 2.148059 2.197095 2.732026 1.095351 3.028810 3.734080 5.968952 6.065122 6.076518 6.087238 6.086231 8.092518 8.346628 8.362680 8.098376 8.236550 9.359550 4.354378 3.223377 3.716894 2.540151 0.000000 0.990169 5.185216 2.504405 3.572038 3.567047 4.376410 4.371044 5.058469 2.534821 1.987155 3.936128 3.239341 4.695089 3.781373 4.413758 5.556904 6.136485 1.748689 3.481535 4.426744 4.422215 3.472086 4.026001 5.292705 5.284983 4.016176 5.739246 5.833509 4.668446 4.021129 3.355492 5.776829 5.353312 0.000000 4.395761 2.122132 5.901685 6.274227 7.147329 7.736588 8.457683 8.711004 4.586648 3.751145 4.591156 2.754137 3.833726 2.678430 2.820286 1.103406 3.400123 6.112269 5.667631 6.361613 7.256886 7.216712 7.886145 8.180433 9.321994 8.619682 8.857549 9.720325 5.530081 3.728868 2.940373 4.387035 2.672338 5.203199 0.000000 4.638791 2.173705 6.828776 7.293655 8.134086 8.629065 9.347630 9.682862 5.662729 4.525770 6.007046 3.648421 5.396392 2.808398 4.212449 1.120021 2.778492 6.757843 6.595523 7.601385 8.442186 8.098143 8.559589 9.115688 10.256112 9.309113 9.999020 10.619052 7.013489 3.723619 2.575693 6.066035 4.041961 5.481950 1.798331 0.000000 5.752721 2.123191 7.585040 8.048658 8.759180 9.508392 10.114827 10.454874 6.217037 5.248785 6.161170 4.043968 5.190637 3.410600 4.021054 1.104965 2.687652 7.744965 7.448648 8.127116 8.858240 8.707744 9.622190 9.966433 10.940480 10.242804 10.600280 11.468546 7.112180 4.212445 3.738980 5.569183 3.420541 6.650742 1.788887 1.802093 0.000000 5.167999 2.180146 7.860295 8.752493 8.879162 10.036625 10.146300 10.841377 6.661829 5.303540 7.100235 4.290446 6.399315 2.809863 4.997531 2.796359 1.120403 7.663441 8.280370 9.140722 9.265666 8.507072 9.881069 10.735700 10.911045 9.993663 11.230649 11.767926 8.191163 2.896637 2.807787 7.088346 4.640856 6.113303 3.810351 2.661396 3.137163 0.000000 5.275334 2.121776 7.694890 8.767305 8.460220 10.100231 9.835094 10.682619 6.387549 5.137908 6.630085 3.970289 5.788474 2.692773 4.408931 3.401656 1.104808 7.646928 8.498436 9.036982 8.725022 7.951316 10.068840 10.882457 10.460045 9.788282 10.972981 11.657038 7.691377 2.300560 3.278753 6.368679 3.914445 6.247570 4.226892 3.801916 3.676368 1.800399 0.000000 6.153678 2.118510 8.458091 9.291978 9.409179 10.705730 10.806864 11.458281 7.073798 5.882946 7.157296 4.589237 6.156652 3.409342 4.781824 2.673568 1.105240 8.487813 8.860422 9.476536 9.594644 9.069080 10.724361 11.354255 11.517853 10.826156 11.685808 12.462213 8.195533 3.568417 3.882212 6.594404 4.064820 7.139533 3.671345 3.099209 2.436584 1.797375 1.788211 0.000000 C15H23NO 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 0 210.1665999999999 AuxInfo=1/0/N:16,17,8,6,7,13,4,5,15,11,14,3,12,9,10,2,1/E:(1,2)(4,5)(7,8)/CRV:6.3,9.3,10.3,13.3,14.3,15.3/rA:40ONCCCCCCC3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s1s9;s9;s10;s11;s2s12;s12s13;s2;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s14;s14;s13;s15;s1;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2093746 0.1951726 0.1877712 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= 11026 NPrTT= 55041 LenC2= 9787 LenP2D= 31512. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 4.70D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 211 211 211 211 211 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -714.041536178356 -714.140246375957 -0.098710197601 -714.369313178767 -0.229066802810 -714.374544195462 -0.005231016695 -714.386225181913 -0.011680986451 -714.387167400470 -0.000942218557 -714.387197969167 -0.000030568697 -714.387203804799 -0.000005835632 -714.387483595662 -0.000279790863 -714.387483800420 -0.000000204758 -714.387484140348 -0.000000339928 -714.387484399480 -0.000000259132 -714.387484420636 -0.000000021156 -714.387484421242 -0.000000000606 -714.387484421379 -0.000000000138 -714.387484421384 -0.000000000004 -714.387484421 16 7.105954291669e+02 -4.082108954559e+03 1.446505145531e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905368. IVT= 161554 IEndB= 161554 NGot= 402653184 MDV= 127856865 LenX= 127856865 LenY= 127809768 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279755461. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 9.73D-15 1.00D-09 XBig12= 2.77D+02 9.28D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 9.73D-15 1.00D-09 XBig12= 6.69D+01 1.97D+00. 120 vectors produced by pass 2 Test12= 9.73D-15 1.00D-09 XBig12= 1.51D-01 3.07D-02. 120 vectors produced by pass 3 Test12= 9.73D-15 1.00D-09 XBig12= 5.35D-05 4.82D-04. 59 vectors produced by pass 4 Test12= 9.73D-15 1.00D-09 XBig12= 4.80D-09 1.04D-05. 4 vectors produced by pass 5 Test12= 9.73D-15 1.00D-09 XBig12= 4.38D-13 7.45D-08. 1 vectors produced by pass 6 Test12= 9.73D-15 1.00D-09 XBig12= 5.80D-16 1.79D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 544 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 229.003 -0.743 160.258 3.131 -0.016 124.543 332.846 1.358 329.022 8.628 -1.743 195.629 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2680.400S Fri Dec 1 18:22:47 2017 -18.78322 -13.98158 -9.95422 -9.91512 -9.91065 -9.90560 -9.90323 -9.89940 -9.89885 -9.89417 -9.89321 -9.89315 -9.89231 -9.89226 -9.89104 -9.88904 -9.88658 -0.95994 -0.82794 -0.77263 -0.75078 -0.69968 -0.67415 -0.66868 -0.64449 -0.62694 -0.61434 -0.56978 -0.54695 -0.53713 -0.53217 -0.50744 -0.48733 -0.47575 -0.43342 -0.42555 -0.41199 -0.41020 -0.39558 -0.39044 -0.38969 -0.38752 -0.37432 -0.35861 -0.35283 -0.34138 -0.33828 -0.33276 -0.33224 -0.32661 -0.31883 -0.31287 -0.30867 -0.30470 -0.30027 -0.29366 -0.28445 -0.27863 -0.27491 -0.26220 -0.26011 -0.20388 -0.18468 -0.15302 -0.02684 -0.01428 0.02761 0.08204 0.08795 0.09398 0.09844 0.10322 0.10736 0.11089 0.11902 0.11924 0.12689 0.12809 0.14249 0.14761 0.14913 0.15197 0.16540 0.16765 0.17282 0.17619 0.18081 0.18304 0.18479 0.19141 0.19683 0.20081 0.20246 0.20900 0.21058 0.21468 0.21667 0.21992 0.22273 0.22764 0.22871 0.24588 0.25399 0.26040 0.27122 0.27563 0.28236 0.28983 0.29817 0.30226 0.30491 0.31368 0.31879 0.32685 0.33575 0.33992 0.34997 0.36143 0.36728 0.37373 0.37597 0.37998 0.38351 0.38580 0.39703 0.40143 0.41056 0.42307 0.43419 0.44031 0.44910 0.45730 0.45894 0.46928 0.47581 0.48017 0.50061 0.50293 0.51171 0.52700 0.54483 0.55588 0.57080 0.58122 0.59939 0.62676 0.64720 0.66054 0.66916 0.69260 0.71506 0.71679 0.74013 0.76048 0.78016 0.79448 0.82570 0.82868 0.85269 0.87574 0.91547 0.92755 0.93501 0.94366 0.95857 0.96145 0.97213 0.98336 0.99779 1.00379 1.01160 1.03182 1.04128 1.05909 1.06985 1.11038 1.11106 1.11557 1.13073 1.14289 1.15557 1.16550 1.17382 1.17806 1.19100 1.21041 1.22278 1.23033 1.23883 1.27728 1.29361 1.31378 1.37415 1.39274 1.43605 1.47385 1.48860 1.51825 1.73907 22.34709 22.50770 22.54463 22.57331 22.59735 22.60167 22.60942 22.64434 22.65686 22.67048 22.68149 22.69307 22.71347 22.73655 22.81099 31.53493 41.53141 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O N 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 H H H H -0.422587 -0.105527 -0.177502 -0.436385 -0.436570 -0.400644 -0.399891 -0.382949 0.447386 -0.179872 -0.405714 0.311717 -0.282681 -0.471435 -0.373359 -0.631427 -0.617383 0.130684 0.218754 0.202979 0.203277 0.219197 0.190558 0.203887 0.203978 0.190087 0.190526 0.201589 0.227017 0.224303 0.228223 0.220660 0.280070 0.339654 0.249068 0.188201 0.219547 0.186577 0.226317 0.219669 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 O N C C C C C C C C C C C C C C C -0.082932 -0.105527 -0.046818 -0.014651 -0.014096 -0.006200 -0.005826 0.009166 0.447386 -0.179872 -0.178697 0.311717 -0.062021 -0.018909 -0.093290 0.025390 0.015179 0.00000 7.16920446e-01 -2.76621407e-01 2.02542116e-01 2.29002596e+02 -7.43457255e-01 1.60258078e+02 3.13058274e+00 -1.64984864e-02 1.24543341e+02 -5.9623 0.0002 0.0005 0.0008 5.1128 13.5185 28.0666 36.8772 68.4416 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.9499 36.4101 68.4262 75.0803 86.4272 120.2790 167.3702 197.1072 221.8726 228.7833 238.3599 246.7582 252.9678 276.9261 324.3583 337.2788 340.3704 356.1560 374.1107 423.8563 433.0140 448.7508 480.3540 533.0373 536.3456 545.9423 562.5731 620.0485 739.9088 751.9285 780.7838 786.7541 791.5117 806.9823 827.7230 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