Gaussian 09 GINC-KIMIK2131 CBGUSER 000044342 EM64L-G09RevD.01 11-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 254.22069999999985 0 1 AuxInfo=1/0/N:21,16,12,20,19,18,17,15,14,13,10,11,9,4,7,6,5,2,8,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2/rA:38N2C3C3C3C3C3C3C3C3C3C3CC3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s3;s4;s5;s1s6;s7;s2s9;s8;s4;s6;s5;s7;s9;s11;s13s17;s14;s15s19;s11;s10;s12;s12;s12;s13;s14;s15;s16;s16;s16;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18949.inp" -scrdir="/scratch/" chk=000044342.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000044342 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 2 3 4 4 5 5 6 6 7 7 8 9 9 10 11 11 12 12 12 13 13 14 14 15 15 16 16 16 17 17 18 19 19 20 21 21 21 3 8 3 4 10 5 6 12 7 14 8 13 9 15 11 10 16 22 17 21 23 24 25 18 26 19 27 20 28 29 30 31 18 32 33 20 34 35 36 37 38 1.3531 1.3468 1.4068 1.3993 1.4003 1.4126 1.3966 1.5042 1.4189 1.4115 1.4016 1.4061 1.3962 1.4049 1.3923 1.3895 1.4976 1.0851 1.3971 1.4975 1.0914 1.0945 1.0946 1.3916 1.0837 1.3966 1.0887 1.393 1.0869 1.0959 1.0952 1.0952 1.3889 1.0867 1.0858 1.3887 1.0862 1.0859 1.0954 1.0952 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 1 1 2 2 2 6 3 3 7 4 4 8 5 5 9 1 1 6 7 7 10 2 2 9 8 8 17 4 4 4 23 23 24 6 6 18 5 5 19 7 7 20 9 9 9 29 29 30 11 11 18 13 13 17 14 14 20 15 15 19 11 11 11 36 36 37 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 8 4 10 10 2 5 5 6 12 12 7 14 14 8 13 13 9 15 15 6 11 11 10 16 16 9 22 22 17 21 21 23 24 25 24 25 25 18 26 26 19 27 27 20 28 28 29 30 31 30 31 31 18 32 32 17 33 33 20 34 34 19 35 35 36 37 38 37 38 38 121.1789 118.5294 120.8074 120.6632 120.2621 121.3325 118.4054 120.7396 119.9377 119.3226 120.5146 121.8334 117.652 117.535 121.9511 120.514 119.5808 120.122 120.2972 121.7549 120.1665 118.0786 120.2199 122.4663 117.3137 120.472 122.1627 117.3428 121.6449 120.3146 118.0405 114.4845 112.1376 110.2182 101.5487 108.7341 109.3294 120.3441 123.8531 115.7798 121.6011 120.7162 117.6827 120.8226 122.0799 117.0975 112.2165 110.6037 110.5899 106.7624 106.8141 109.7065 119.9387 120.9833 119.0779 119.4797 120.2875 120.2314 120.0158 119.923 120.0613 119.7865 120.0944 120.119 112.0496 110.3446 110.3485 107.3805 107.3687 109.2356 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 3 3 4 4 10 10 3 3 10 10 3 3 4 4 1 1 2 2 2 2 12 12 2 2 2 6 6 6 3 3 14 14 3 3 7 7 4 4 13 13 4 4 8 8 5 5 15 15 5 5 9 9 1 1 6 6 7 7 16 16 7 7 7 10 10 10 8 8 21 21 8 8 8 17 17 17 6 6 26 26 5 5 27 27 7 7 28 28 11 11 32 32 14 14 34 34 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 3 3 8 8 3 3 3 3 4 4 4 4 10 10 10 10 5 5 5 5 6 6 6 6 12 12 12 12 12 12 7 7 7 7 14 14 14 14 8 8 8 8 13 13 13 13 9 9 9 9 15 15 15 15 11 11 11 11 10 10 10 10 16 16 16 16 16 16 17 17 17 17 21 21 21 21 21 21 18 18 18 18 19 19 19 19 20 20 20 20 18 18 18 18 20 20 20 20 2 5 6 11 1 5 1 5 6 12 6 12 9 22 9 22 7 14 7 14 8 13 8 13 23 24 25 23 24 25 9 15 9 15 19 27 19 27 1 11 1 11 18 26 18 26 10 16 10 16 20 28 20 28 17 21 17 21 2 22 2 22 29 30 31 29 30 31 18 32 18 32 36 37 38 36 37 38 17 33 17 33 20 34 20 34 19 35 19 35 13 33 13 33 15 35 15 35 -0.0256 179.9659 0.002 -179.9752 0.0195 -179.9722 -179.99 0.0183 0.0096 179.9789 -179.9809 -0.0117 -0.0238 178.2062 179.9666 -1.8035 -179.9912 -0.0142 0.0004 179.9774 -0.0317 179.9762 179.9988 0.0068 -153.3495 -38.3406 83.7076 26.6203 141.6291 -96.3227 -0.014 179.9715 -179.9919 -0.0064 -179.9709 0.025 0.0067 -179.9975 0.0265 -179.9958 -179.9813 -0.0036 -179.9846 1.8361 0.0235 -178.1557 0.0088 -179.9136 -179.9766 0.101 -0.0041 179.9936 179.9813 -0.021 179.967 -0.0431 -0.0111 179.9788 0.0098 -178.3033 179.9362 1.623 -179.8266 -60.7245 61.0152 0.2488 119.3509 -118.9093 0.006 179.9111 -179.9841 -0.079 179.9783 -60.4234 60.3923 -0.0314 119.5669 -119.6174 -0.0286 -179.6078 178.2923 -1.287 0.0036 -179.9993 -179.9924 0.0047 0.0146 179.9942 -179.9832 -0.0036 0.014 179.5935 -179.8929 -0.3134 -0.0143 -179.9939 179.9887 0.0091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 219 228 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 66195 LenC2= 11512 LenP2D= 37431. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.44D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 219 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00063 0.00768 0.00799 0.01599 0.01616 0.01627 0.01795 0.01926 0.01937 0.01997 0.02043 0.02049 0.02071 0.02082 0.02086 0.02101 0.02118 0.02125 0.02139 0.02149 0.02177 0.02180 0.02184 0.02189 0.02207 0.02213 0.02219 0.02259 0.02318 0.06735 0.07136 0.07181 0.07193 0.07250 0.07319 0.14118 0.15575 0.15849 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16006 0.16031 0.16061 0.16138 0.16253 0.16456 0.21898 0.22074 0.22302 0.22941 0.23763 0.23975 0.24648 0.24704 0.24829 0.24992 0.25003 0.25033 0.25238 0.25885 0.32323 0.32534 0.32787 0.33663 0.33967 0.34155 0.34180 0.34220 0.34222 0.34268 0.34300 0.34488 0.34887 0.34992 0.35192 0.35241 0.35274 0.35301 0.35391 0.35717 0.35929 0.36573 0.38305 0.38977 0.40937 0.41355 0.42682 0.43224 0.44040 0.44771 0.45338 0.45549 0.45641 0.46091 0.46401 0.46981 0.47071 0.48591 0.52889 0.54095 0.56386 0.64139 RFO step: Lambda=-3.73212546D-07. 1 2 3 0.00134307 0.00000108 0.00000000 0.00000088 0.00000041 0.00000041 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 2.56739 2.59379 2.74180 2.69478 2.73763 2.77457 2.71238 2.86869 2.71747 2.69055 2.76093 2.72009 2.76552 2.70008 2.74040 2.61650 2.86615 2.06908 2.63898 2.85946 2.07632 2.09040 2.09075 2.63080 2.06694 2.65067 2.06667 2.65153 2.06822 2.08344 2.09181 2.09166 2.70688 2.07177 2.07077 2.68820 2.07024 2.07076 2.08557 2.08775 2.08768 2.07528 2.07752 2.06774 2.13793 2.14266 2.06048 2.08004 2.06877 2.08207 2.13235 2.09571 2.10079 2.08668 2.06318 2.16031 2.05970 2.08923 2.06953 2.12442 2.13896 2.04318 2.10104 2.08500 2.09650 2.10168 2.14864 2.06877 2.06578 2.07274 2.08625 2.12420 1.97056 1.93607 1.93686 1.87405 1.87356 1.86816 2.10765 2.09838 2.07716 2.10909 2.05120 2.12290 2.11359 2.08584 2.08376 1.93686 1.94747 1.94762 1.88087 1.88098 1.86659 2.11737 2.08354 2.08227 2.10787 2.09239 2.08293 2.09292 2.09668 2.09359 2.09457 2.09464 2.09397 1.93742 1.93545 1.93548 1.90142 1.90167 1.84994 0.00056 3.14125 -0.00062 3.14078 0.00028 -3.14041 -3.14108 0.00142 -0.00104 3.13982 3.14031 -0.00202 -0.00087 3.13999 3.14096 -0.00136 -3.14151 0.00003 -0.00079 3.14075 0.00098 -3.14028 -3.13986 0.00206 -3.14078 -1.03634 1.03803 0.00005 2.10449 -2.10432 -0.00044 3.14114 3.14121 -0.00040 -3.14134 0.00036 0.00020 -3.14129 -0.00015 -3.14155 3.14113 -0.00027 3.14142 0.00023 0.00016 -3.14103 0.00102 -3.14068 -3.14056 0.00093 0.00030 -3.14122 -3.14131 0.00036 -3.14127 0.00030 0.00014 -3.14148 -0.00036 -3.14122 3.14134 0.00048 3.13847 -1.04679 1.04030 -0.00322 2.09470 -2.10139 0.00012 -3.14142 -3.14146 0.00020 3.13933 -1.02763 1.02275 -0.00229 2.11395 -2.11886 0.00008 -3.14132 3.14128 -0.00012 0.00011 -3.14153 -3.14159 -0.00004 0.00001 -3.14153 3.14153 -0.00001 -0.00023 3.14117 3.14130 -0.00048 -0.00022 3.14132 3.14142 -0.00022 -0.00005 -0.00001 0.00001 -0.00010 0.00000 -0.00001 -0.00005 -0.00005 -0.00006 0.00001 -0.00015 -0.00007 -0.00004 -0.00002 -0.00005 0.00003 -0.00002 0.00002 0.00001 -0.00001 0.00006 0.00005 -0.00005 0.00002 0.00003 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00004 0.00000 0.00004 0.00001 0.00000 -0.00001 0.00002 0.00018 -0.00020 0.00001 -0.00002 0.00000 0.00003 -0.00010 0.00007 0.00000 0.00003 -0.00003 -0.00002 0.00002 0.00000 0.00001 -0.00004 0.00003 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00010 0.00003 -0.00004 0.00003 0.00007 0.00002 -0.00004 0.00000 0.00004 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00001 0.00002 0.00001 0.00002 0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00007 -0.00005 0.00004 0.00001 -0.00003 0.00004 -0.00002 0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00005 -0.00004 0.00002 0.00001 -0.00003 -0.00003 0.00006 -0.00001 0.00000 -0.00003 0.00002 -0.00043 0.00091 0.00023 0.00070 0.00035 -0.00100 0.00034 -0.00102 -0.00006 0.00045 -0.00004 0.00047 0.00051 0.00052 0.00049 0.00051 -0.00050 -0.00059 0.00079 0.00070 -0.00013 -0.00027 -0.00066 -0.00080 0.00184 0.00151 0.00177 0.00237 0.00204 0.00230 -0.00004 -0.00001 0.00006 0.00008 0.00014 -0.00013 0.00005 -0.00023 0.00005 -0.00044 0.00018 -0.00031 0.00020 0.00024 0.00005 0.00010 -0.00049 -0.00024 -0.00052 -0.00027 -0.00014 -0.00012 -0.00011 -0.00009 -0.00012 -0.00032 0.00035 0.00014 0.00025 0.00024 0.00000 -0.00001 0.00094 0.00098 0.00100 0.00119 0.00123 0.00125 -0.00014 -0.00032 0.00007 -0.00010 0.00031 0.00033 0.00038 0.00010 0.00012 0.00017 0.00015 -0.00002 0.00011 -0.00006 -0.00013 -0.00014 0.00016 0.00015 0.00007 0.00000 0.00005 -0.00002 -0.00011 0.00006 0.00007 0.00024 0.00007 0.00014 0.00008 0.00015 -0.00012 -0.00004 -0.00001 -0.00035 -0.00004 -0.00006 -0.00003 -0.00011 -0.00017 0.00004 -0.00041 -0.00014 -0.00011 -0.00006 -0.00017 0.00003 -0.00007 0.00007 0.00001 -0.00006 0.00012 0.00006 -0.00013 0.00005 0.00003 0.00000 -0.00001 0.00002 0.00001 0.00003 -0.00005 0.00003 -0.00006 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00002 0.00001 0.00000 0.00002 -0.00013 0.00004 0.00009 0.00004 0.00002 -0.00005 0.00009 0.00062 -0.00071 0.00006 -0.00007 0.00001 0.00006 -0.00026 0.00020 0.00000 0.00008 -0.00008 -0.00008 0.00008 -0.00001 0.00004 -0.00013 0.00009 -0.00008 0.00008 0.00000 -0.00002 0.00000 0.00001 -0.00068 0.00037 -0.00028 -0.00001 0.00044 0.00021 -0.00014 -0.00001 0.00014 -0.00005 0.00000 0.00005 -0.00007 0.00007 0.00000 -0.00001 0.00000 -0.00005 0.00004 -0.00003 0.00005 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00006 -0.00006 0.00003 0.00001 -0.00004 -0.00002 0.00004 -0.00002 0.00000 -0.00004 0.00004 -0.00049 0.00070 0.00044 0.00079 0.00004 -0.00117 -0.00008 -0.00129 0.00047 0.00109 0.00059 0.00121 0.00070 0.00099 0.00058 0.00087 -0.00025 -0.00026 0.00090 0.00089 -0.00052 -0.00073 -0.00115 -0.00136 0.00143 0.00122 0.00154 0.00207 0.00185 0.00218 0.00011 0.00015 0.00011 0.00016 -0.00002 -0.00022 -0.00003 -0.00023 0.00007 -0.00030 0.00027 -0.00010 0.00017 -0.00001 -0.00004 -0.00022 -0.00072 -0.00052 -0.00077 -0.00057 -0.00016 -0.00018 -0.00012 -0.00013 -0.00016 -0.00031 0.00019 0.00003 0.00032 0.00002 0.00012 -0.00018 0.00143 0.00147 0.00151 0.00163 0.00167 0.00171 -0.00015 -0.00029 0.00001 -0.00012 0.00034 0.00035 0.00041 0.00018 0.00019 0.00025 0.00008 -0.00013 0.00026 0.00004 -0.00010 -0.00009 0.00010 0.00011 0.00003 -0.00003 0.00005 -0.00002 0.00001 0.00023 0.00015 0.00036 0.00010 0.00017 0.00009 0.00015 2.56726 2.59376 2.74179 2.69442 2.73759 2.77451 2.71235 2.86858 2.71730 2.69059 2.76052 2.71995 2.76541 2.70001 2.74024 2.61653 2.86608 2.06914 2.63899 2.85940 2.07644 2.09046 2.09062 2.63085 2.06697 2.65067 2.06667 2.65155 2.06823 2.08347 2.09176 2.09169 2.70682 2.07176 2.07077 2.68818 2.07024 2.07077 2.08560 2.08775 2.08768 2.07530 2.07739 2.06778 2.13802 2.14269 2.06050 2.07999 2.06886 2.08269 2.13164 2.09577 2.10072 2.08670 2.06324 2.16004 2.05990 2.08923 2.06962 2.12434 2.13888 2.04327 2.10103 2.08504 2.09637 2.10177 2.14856 2.06885 2.06578 2.07273 2.08625 2.12421 1.96988 1.93644 1.93658 1.87404 1.87400 1.86837 2.10751 2.09837 2.07730 2.10903 2.05120 2.12295 2.11351 2.08591 2.08376 1.93686 1.94747 1.94758 1.88090 1.88095 1.86664 2.11736 2.08356 2.08227 2.10784 2.09241 2.08293 2.09292 2.09674 2.09353 2.09459 2.09466 2.09393 1.93740 1.93549 1.93546 1.90141 1.90163 1.84998 0.00007 -3.14123 -0.00018 3.14158 0.00031 -3.14158 -3.14116 0.00013 -0.00057 3.14091 3.14090 -0.00081 -0.00017 3.14098 3.14154 -0.00049 3.14142 -0.00023 0.00012 -3.14154 0.00046 -3.14101 -3.14102 0.00070 -3.13935 -1.03513 1.03957 0.00213 2.10635 -2.10214 -0.00033 3.14129 3.14132 -0.00024 -3.14136 0.00014 0.00017 -3.14151 -0.00008 3.14134 3.14139 -0.00037 -3.14159 0.00022 0.00012 -3.14125 0.00029 -3.14120 -3.14133 0.00036 0.00013 -3.14140 -3.14143 0.00023 -3.14143 -0.00002 0.00033 -3.14145 -0.00004 -3.14120 3.14146 0.00030 3.13990 -1.04532 1.04181 -0.00159 2.09637 -2.09969 -0.00003 3.14148 -3.14144 0.00008 3.13967 -1.02728 1.02317 -0.00211 2.11413 -2.11861 0.00017 -3.14145 3.14154 -0.00007 0.00001 3.14157 -3.14149 0.00007 0.00004 -3.14156 3.14157 -0.00003 -0.00022 3.14140 3.14145 -0.00012 -0.00012 3.14149 3.14151 -0.00007 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000202 0.000031 0.007882 0.001343 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.648016e-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 1 1 2 2 2 3 4 4 5 5 6 6 7 7 8 9 9 10 11 11 12 12 12 13 13 14 14 15 15 16 16 16 17 17 18 19 19 20 21 21 21 3 8 3 4 10 5 6 12 7 14 8 13 9 15 11 10 16 22 17 21 23 24 25 18 26 19 27 20 28 29 30 31 18 32 33 20 34 35 36 37 38 1.3586 1.3726 1.4509 1.426 1.4487 1.4682 1.4353 1.518 1.438 1.4238 1.461 1.4394 1.4635 1.4288 1.4502 1.3846 1.5167 1.0949 1.3965 1.5132 1.0987 1.1062 1.1064 1.3922 1.0938 1.4027 1.0936 1.4031 1.0945 1.1025 1.1069 1.1069 1.4324 1.0963 1.0958 1.4225 1.0955 1.0958 1.1036 1.1048 1.1048 -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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 3 3 3 4 1 1 2 2 2 6 3 3 7 4 4 8 5 5 9 1 1 6 7 7 10 2 2 9 8 8 17 4 4 4 23 23 24 6 6 18 5 5 19 7 7 20 9 9 9 29 29 30 11 11 18 13 13 17 14 14 20 15 15 19 11 11 11 36 36 37 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 8 4 10 10 2 5 5 6 12 12 7 14 14 8 13 13 9 15 15 6 11 11 10 16 16 9 22 22 17 21 21 23 24 25 24 25 25 18 26 26 19 27 27 20 28 28 29 30 31 30 31 31 18 32 32 17 33 33 20 34 34 19 35 35 36 37 38 37 38 38 118.9051 119.033 118.4727 122.4943 122.7652 118.057 119.1778 118.5316 119.2936 122.1747 120.0754 120.3666 119.5581 118.2116 123.7764 118.012 119.7043 118.5754 121.7203 122.5535 117.0658 120.3807 119.4619 120.1204 120.4177 123.1079 118.5316 118.3604 118.7594 119.5331 121.7075 112.9046 110.9288 110.974 107.3751 107.3472 107.0377 120.7593 120.2282 119.0125 120.8417 117.5251 121.6331 121.0996 119.51 119.3905 110.974 111.5819 111.5906 107.7657 107.7724 106.9475 121.3166 119.3782 119.3052 120.7719 119.8849 119.3432 119.9154 120.131 119.9537 120.0099 120.0142 119.9759 111.006 110.8931 110.8949 108.9433 108.9577 105.9935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 3 3 4 4 10 10 3 3 10 10 3 3 4 4 1 1 2 2 2 2 12 12 2 2 2 6 6 6 3 3 14 14 3 3 7 7 4 4 13 13 4 4 8 8 5 5 15 15 5 5 9 9 1 1 6 6 7 7 16 16 7 7 7 10 10 10 8 8 21 21 8 8 8 17 17 17 6 6 26 26 5 5 27 27 7 7 28 28 11 11 32 32 14 14 34 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 3 3 8 8 3 3 3 3 4 4 4 4 10 10 10 10 5 5 5 5 6 6 6 6 12 12 12 12 12 12 7 7 7 7 14 14 14 14 8 8 8 8 13 13 13 13 9 9 9 9 15 15 15 15 11 11 11 11 10 10 10 10 16 16 16 16 16 16 17 17 17 17 21 21 21 21 21 21 18 18 18 18 19 19 19 19 20 20 20 20 18 18 18 18 20 20 20 2 5 6 11 1 5 1 5 6 12 6 12 9 22 9 22 7 14 7 14 8 13 8 13 23 24 25 23 24 25 9 15 9 15 19 27 19 27 1 11 1 11 18 26 18 26 10 16 10 16 20 28 20 28 17 21 17 21 2 22 2 22 29 30 31 29 30 31 18 32 18 32 36 37 38 36 37 38 17 33 17 33 20 34 20 34 19 35 19 35 13 33 13 33 15 35 15 0.0322 -180.0194 -0.0356 179.9536 0.0158 -179.932 -179.9708 0.0814 -0.0596 179.8985 179.9264 -0.1155 -0.05 179.9082 179.9639 -0.0779 180.0047 0.0016 -0.045 -180.0481 0.056 -179.9251 -179.9009 0.1181 -179.9534 -59.3781 59.4748 0.0031 120.5785 -120.5687 -0.0251 179.9741 179.978 -0.0228 -179.9854 0.0207 0.0115 -179.9824 -0.0088 180.0023 179.9733 -0.0155 -180.0097 0.0131 0.0092 -179.968 0.0582 -179.9477 -179.941 0.0531 0.017 -179.9787 -179.9839 0.0205 -179.9817 0.0171 0.0077 -179.9935 -0.0204 -179.9787 179.9855 0.0272 179.8212 -59.9768 59.6049 -0.1848 120.0172 -120.401 0.0066 180.0102 -179.9921 0.0114 179.8702 -58.8786 58.5994 -0.1311 121.1202 -121.4018 0.0048 -179.9843 179.9823 -0.0068 0.0064 180.0038 -180.0 -0.0026 0.0006 -179.9965 179.9963 -0.0008 -0.0132 179.976 179.9833 -0.0276 -0.0125 179.9846 179.9901 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 254.22069999999985 AuxInfo=1/0/N:21,16,12,20,19,18,17,15,14,13,10,11,9,4,7,6,5,2,8,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2/rA:38N2C3C3C3C3C3C3C3C3C3C3CC3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s3;s4;s5;s1s6;s7;s2s9;s8;s4;s6;s5;s7;s9;s11;s13s17;s14;s15s19;s11;s10;s12;s12;s12;s13;s14;s15;s16;s16;s16;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.393443 0.000000 1.353123 1.406777 0.000000 2.757668 1.399276 2.411911 0.000000 2.411315 2.421835 1.412639 3.695526 0.000000 2.401168 2.430266 2.785245 1.396592 4.197780 0.000000 3.701732 2.802357 2.458533 4.201628 1.418915 5.057800 0.000000 1.346845 2.760070 2.352007 2.392683 3.649744 1.401636 4.810497 0.000000 4.178490 2.421762 2.825448 3.702700 2.432855 4.852026 1.396238 5.001402 0.000000 3.673783 1.400314 2.440843 2.432577 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6.691491 1.104788 7.327705 6.925402 7.355326 7.140648 5.961327 3.317874 8.023038 8.920647 8.871439 8.690709 3.525090 5.402719 5.579800 7.606412 1.797278 0.000000 2.785063 5.154886 4.057067 5.229706 4.684672 4.242813 6.099951 2.859212 6.870305 6.459409 2.168533 6.671787 4.885385 4.289088 6.954566 8.366747 3.275682 4.507190 5.442720 6.687006 1.104751 7.325808 6.923284 7.136186 7.354691 5.961485 3.312990 8.019034 8.919057 8.689622 8.866431 3.527619 5.404610 5.575077 7.601832 1.797409 1.764541 0.000000 0.5681954 0.2245615 0.1614401 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= 237 237 237 237 237 MxSgAt= 38 MxSgA2= 38. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 66195 LenC2= 11450 LenP2D= 37091. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.59D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 237 237 237 237 237 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -825.641002862447 -825.763114765214 -0.122111902768 -825.954037754785 -0.190922989571 -825.950917294037 0.003120460749 -825.967829786450 -0.016912492413 -825.969171785236 -0.001341998786 -825.969343542786 -0.000171757550 -825.969366883611 -0.000023340825 -825.969369135421 -0.000002251810 -825.969327458673 0.000041676748 -825.969327465086 -0.000000006413 -825.969327703350 -0.000000238264 -825.969327838340 -0.000000134990 -825.969327848599 -0.000000010259 -825.969327850097 -0.000000001498 -825.969327850181 -0.000000000084 -825.969327850185 -0.000000000004 -825.969327850214 -0.000000000029 -825.969327850 18 8.233263155433e+02 -5.002296605609e+03 1.811196754128e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274585. IVT= 200650 IEndB= 200650 NGot= 4160749568 MDV= 3713827924 LenX= 3713827924 LenY= 3713767947 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.52592989e-01 8.37833041e-01 -2.59769291e-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 7 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 1 0.021369753 -0.028742475 -0.000023557 -0.019908217 0.017600928 -0.000252642 -0.029543869 -0.010342141 0.000011920 -0.003894797 0.028576077 0.004258630 0.020974269 -0.026819335 -0.000034721 -0.003231099 0.026779395 -0.000219831 0.008004407 -0.017226775 0.000399686 0.012083609 -0.001002670 0.000074495 -0.020643737 0.052289847 0.000053880 0.034987369 0.004662395 -0.001865563 -0.033963572 -0.040445336 0.000000967 0.002087146 0.006954900 0.008335707 -0.029692944 0.001941828 -0.001660626 -0.002942234 -0.014094248 -0.000013246 0.016110651 -0.008838939 0.000034986 0.003623669 0.002547430 -0.000106482 0.008542226 -0.017716796 0.000328728 -0.002658516 0.025934284 -0.000244151 -0.013856667 -0.012848756 0.000000229 0.016929786 0.009041368 -0.000050494 -0.000007575 -0.005504537 -0.000052395 -0.003246333 0.003715545 0.000404215 -0.009214180 -0.003423660 -0.002405558 0.009145225 0.002315903 -0.001548615 0.000540925 0.005784107 -0.005807665 0.004635539 0.007261598 0.000341964 -0.007181621 0.002470579 -0.000001954 0.000552920 0.006843736 0.000011372 -0.003754272 0.003035590 -0.000015884 0.008325127 -0.000681517 0.003324607 0.008420517 -0.000627095 -0.003398145 -0.001737547 -0.006750549 0.000051341 -0.006091065 0.003083765 0.000032823 0.000296483 -0.006396697 0.000011829 0.006673210 -0.001784658 0.000005273 -0.006206739 -0.000863088 -0.000003741 0.007221734 -0.003372152 -0.001881641 0.007250418 -0.003357851 0.001904260 0.052289847 0.012502539 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -825.998220463113 -825.999139767725 -0.000919304613 -825.999138414165 0.000001353560 -825.999140554823 -0.000002140658 -825.999151601948 -0.000011047125 -825.999151518777 0.000000083171 -825.999151659153 -0.000000140376 -825.999151998748 -0.000000339595 -825.999152018163 -0.000000019415 -825.999152018500 -0.000000000337 -825.999152018627 -0.000000000127 -825.999152018606 0.000000000021 -825.999152019 12 8.216739972794e+02 -4.947058652962e+03 1.784545422078e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274585. IVT= 200650 IEndB= 200650 NGot= 4160749568 MDV= 3713827924 LenX= 3713827924 LenY= 3713767947 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 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 -13.985915 -9.939703 -9.935731 -9.930582 -9.920611 -9.919961 -9.917509 -9.916291 -9.912379 -9.912230 -9.906941 -9.906651 -9.905328 -9.904522 -9.904002 -9.903835 -9.902432 -9.900632 -9.897789 -9.896339 -9.879858 -0.863070 -0.791421 -0.769595 -0.758179 -0.732502 -0.702662 -0.692338 -0.666144 -0.662491 -0.649876 -0.621455 -0.612808 -0.578242 -0.565501 -0.552325 -0.529385 -0.504917 -0.492243 -0.473377 -0.458483 -0.448771 -0.427950 -0.412323 -0.403554 -0.392835 -0.392201 -0.386887 -0.377840 -0.373605 -0.372752 -0.368410 -0.364519 -0.354893 -0.348129 -0.344501 -0.336613 -0.336147 -0.325806 -0.324976 -0.307605 -0.305642 -0.299782 -0.296144 -0.287438 -0.277899 -0.250916 -0.238855 -0.222085 -0.200175 -0.197632 -0.183379 -0.092628 -0.066619 -0.036997 -0.022983 -0.002793 0.017886 0.063255 0.077443 0.086164 0.100174 0.106696 0.111661 0.114545 0.115532 0.124910 0.131818 0.136025 0.140851 0.147553 0.150997 0.153730 0.155015 0.164114 0.164145 0.167364 0.176052 0.185090 0.186710 0.189094 0.206684 0.212155 0.219693 0.225682 0.228343 0.237413 0.237967 0.239450 0.243134 0.250930 0.256463 0.257660 0.264768 0.278070 0.280727 0.285899 0.295956 0.297724 0.298466 0.304045 0.306046 0.310791 0.315950 0.330630 0.335473 0.343309 0.345611 0.346810 0.347853 0.362086 0.367675 0.368886 0.376068 0.378108 0.383871 0.386477 0.388248 0.396535 0.400483 0.401728 0.412907 0.414790 0.419490 0.422021 0.424159 0.425389 0.445008 0.445545 0.450466 0.460331 0.473960 0.476560 0.477511 0.489453 0.499422 0.520865 0.522253 0.545437 0.545571 0.551608 0.560451 0.575096 0.589342 0.597883 0.616780 0.626443 0.634126 0.636456 0.641539 0.659366 0.664598 0.674353 0.693784 0.723639 0.731860 0.733176 0.766384 0.770749 0.821563 0.830584 0.846251 0.867954 0.889300 0.892375 0.904277 0.921358 0.955257 0.966852 0.974810 0.993425 0.997484 1.000636 1.020673 1.036370 1.056516 1.061737 1.062478 1.076739 1.083716 1.088879 1.099103 1.115826 1.131531 1.154054 1.158760 1.183601 1.188681 1.197594 1.223320 1.230252 1.242252 1.278219 1.300341 1.308001 1.330084 1.352493 1.368405 1.383920 1.432014 1.460214 1.486742 1.555206 22.277926 22.442896 22.493117 22.543519 22.577032 22.584302 22.617206 22.620124 22.628792 22.640143 22.659722 22.677576 22.700998 22.708042 22.712356 22.762839 22.787058 22.794134 22.805709 22.829968 31.596513 22.044531 15.952191 15.952818 15.954510 15.954399 15.953164 15.952334 15.953113 15.952312 15.954522 15.955146 15.955372 15.954322 15.954040 15.952687 15.955494 15.954561 15.955220 15.953659 15.955491 15.955668 1.783637 1.492578 1.590258 1.514624 1.518015 1.586412 1.551663 1.639608 1.615403 1.517075 1.520005 1.494558 1.530567 1.534422 1.508241 1.524264 1.480736 1.426761 1.283025 1.242416 1.467488 1.193653 1.287889 1.429755 1.316771 0.905742 1.332298 0.919908 1.289808 1.316249 0.953726 1.342827 1.309617 0.995195 1.359346 1.261140 1.284324 1.296818 0.998606 1.395224 1.474326 1.027904 1.508516 1.562070 1.178247 1.127963 1.173336 1.176498 1.249363 1.912651 1.309919 1.483713 1.416461 1.462014 1.480510 1.530553 1.628423 1.677650 1.176295 1.123995 1.131440 1.202909 1.117743 1.739148 1.103917 1.104935 1.170931 0.989736 1.146485 1.099946 1.514488 1.103329 1.035363 1.255076 1.245511 1.181720 1.336026 1.082426 1.271650 1.103649 1.229023 1.348318 1.530501 1.414753 1.599654 1.205084 1.329529 1.206403 1.520036 1.341511 1.404461 1.733934 1.254809 1.472835 1.342378 1.713734 1.831077 1.347870 1.681764 1.711236 1.305024 1.597105 1.718024 1.817165 1.418566 1.907118 1.846423 1.343356 1.729642 1.945178 1.893332 1.507510 1.814218 1.970115 2.253373 1.346914 1.796705 1.898101 1.869663 1.488704 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2017-05-11T08:41:35.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 N 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 H 0.034775 0.338257 -0.311733 0.220511 0.334347 0.289509 0.275236 -0.246888 0.329261 -0.758987 0.424950 -0.831057 -0.413615 -0.433610 -0.405587 -0.870868 -0.462437 -0.277143 -0.239841 -0.265607 -0.815219 0.242095 0.241907 0.239151 0.247306 0.226062 0.283112 0.254186 0.250603 0.232965 0.232855 0.244252 0.232421 0.234816 0.232852 0.211577 0.239676 0.239909 0.00000 -9.91996 -9.91751 -9.91629 -9.91238 -9.91223 -9.90694 -9.90665 -9.90533 -9.90452 -9.90400 -9.90384 -9.90243 -9.90063 -9.89779 -9.89634 -9.87986 -0.86307 -0.79142 -0.76959 -0.75818 -0.73250 -0.70266 -0.69234 -0.66614 -0.66249 -0.64988 -0.62146 -0.61281 -0.57824 -0.56550 -0.55233 -0.52939 -0.50492 -0.49224 -0.47338 -0.45848 -0.44877 -0.42795 -0.41232 -0.40355 -0.39283 -0.39220 -0.38689 -0.37784 -0.37360 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2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 1 N 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-1176.5225 -486.0526 0.1702 2.7259 -0.7338 0 -825.999152 8.929E-9 3.741E-5 7.1905252,4.8437233,-12.0342485,0.1379989,-0.0559006,-0.0074003 C01 [X(C20H17N1)] 0.1381094 0.8254417 -0.0006516 @ 0.000040891 0.000040743 -0.000013762 -0.000091985 0.000016036 -0.000029099 -0.000053355 -0.000050446 0.000074707 0.000169485 -0.000003504 0.000006092 0.000036658 0.000075982 -0.000024141 -0.000039665 -0.000149613 -0.000013135 -0.000024208 -0.000041284 0.000018340 -0.000057504 0.000101440 -0.000038611 0.000022582 -0.000016371 0.000006522 -0.000030069 -0.000006486 -0.000020481 0.000041144 0.000016731 0.000027186 -0.000024973 0.000030805 -0.000116368 0.000072267 0.000055293 0.000007672 -0.000015514 -0.000019173 -0.000015569 -0.000016386 0.000046106 -0.000008302 0.000012274 -0.000040049 0.000027044 -0.000007357 0.000003463 0.000014727 0.000002364 -0.000038356 -0.000011361 -0.000000726 0.000000119 0.000000766 -0.000007442 -0.000002804 0.000005484 0.000018032 0.000021772 -0.000009410 0.000006308 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AuxInfo=1/0/N:21,16,12,20,19,18,17,15,14,13,10,11,9,4,7,6,5,2,8,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2/rA:38N2C3C3C3C3C3C3C3C3C3C3CC3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s3;s4;s5;s1s6;s7;s2s9;s8;s4;s6;s5;s7;s9;s11;s13s17;s14;s15s19;s11;s10;s12;s12;s12;s13;s14;s15;s16;s16;s16;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000044342 EM64L-G09RevD.01 11-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C20H17N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 254.22069999999985 0 1 AuxInfo=1/0/N:21,16,12,20,19,18,17,15,14,13,10,11,9,4,7,6,5,2,8,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2/rA:38N2C3C3C3C3C3C3C3C3C3C3CC3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s3;s4;s5;s1s6;s7;s2s9;s8;s4;s6;s5;s7;s9;s11;s13s17;s14;s15s19;s11;s10;s12;s12;s12;s13;s14;s15;s16;s16;s16;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20483.inp" -scrdir="/scratch/" chk=000044342-Freq.chk nprocshared=8 mem=31GB #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 000044342 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000220 0.000052 0.012982 0.002765 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.209619e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1514.8400719873 244 572 244 72 72 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.22069999999985 AuxInfo=1/0/N:21,16,12,20,19,18,17,15,14,13,10,11,9,4,7,6,5,2,8,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2/rA:38N2C3C3C3C3C3C3C3C3C3C3CC3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s3;s4;s5;s1s6;s7;s2s9;s8;s4;s6;s5;s7;s9;s11;s13s17;s14;s15s19;s11;s10;s12;s12;s12;s13;s14;s15;s16;s16;s16;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.466683 0.000000 1.358602 1.450899 0.000000 2.880129 1.426015 2.479285 0.000000 2.424459 2.517528 1.468242 3.816693 0.000000 2.485290 2.459464 2.815740 1.435327 4.283982 0.000000 3.737253 2.896321 2.517899 4.322285 1.438023 5.156916 0.000000 1.372577 2.807335 2.352125 2.485441 3.687112 1.461021 4.869548 0.000000 4.257024 2.491398 2.898989 3.795902 2.509029 4.950641 1.463450 5.088932 0.000000 3.756689 1.448692 2.491575 2.520286 2.857362 3.809992 2.460086 4.252854 1.384594 0.000000 2.407964 4.257182 3.658573 3.818815 4.829983 2.525984 6.132512 1.450158 6.491452 5.701479 0.000000 4.397673 2.540934 3.869715 1.518045 5.058249 2.585567 5.242700 3.902254 4.332423 2.948798 5.110519 0.000000 3.763371 3.808694 4.250925 2.535606 5.718618 1.439412 6.583753 2.486338 6.284238 5.052312 2.870528 3.045222 0.000000 2.827177 3.822210 2.509273 4.988227 1.423778 5.152443 2.472865 4.199459 3.809150 4.280989 5.009520 6.342183 6.529051 0.000000 4.889190 4.324976 3.813288 5.750847 2.464751 6.545133 1.428819 6.129327 2.526261 3.774377 7.293605 6.641252 7.979624 2.823852 0.000000 5.773715 3.876020 4.415665 5.037396 3.896830 6.310956 2.582588 6.574526 1.516701 2.518720 7.991062 5.231773 7.570894 5.055437 2.977359 0.000000 3.678188 5.095992 4.800775 4.295294 6.089971 2.861186 7.316530 2.449866 7.494279 6.531989 1.396486 5.297695 2.455697 6.380474 8.549931 8.952080 0.000000 4.210712 4.918850 5.041440 3.795785 6.465285 2.461651 7.512226 2.839127 7.408241 6.262469 2.466058 4.437115 1.392160 7.035193 8.852796 8.770403 1.432421 0.000000 4.229848 4.975641 3.798740 6.247428 2.458115 6.525374 2.852647 5.602113 4.316006 5.131132 6.372632 7.516314 7.916960 1.402673 2.447241 5.253663 7.754856 8.437281 0.000000 5.089398 5.178263 4.310298 6.568794 2.842066 7.126031 2.466048 6.435776 3.811621 4.926124 7.400058 7.644806 8.559932 2.445679 1.403132 4.380269 8.743464 9.258915 1.422536 0.000000 2.822150 5.155033 4.178784 5.045183 4.990503 3.905707 6.408561 2.560446 7.072398 6.534440 1.513158 6.447156 4.383655 4.729986 7.357470 8.588112 2.541858 3.863569 5.955660 7.173854 0.000000 4.649374 2.193808 3.478395 2.748317 3.952263 4.172044 3.448941 4.916006 2.134521 1.094908 6.355575 2.563716 5.210310 5.375854 4.656468 2.694703 7.013214 6.527694 6.198255 5.897115 7.340683 0.000000 4.948926 3.475066 4.671396 2.193174 5.969809 2.717566 6.278784 4.168759 5.423577 4.039001 5.152124 1.098742 2.609777 7.179153 7.691062 6.323359 5.042940 3.950793 8.418506 8.642759 6.598428 3.642350 0.000000 4.892293 2.849919 4.217812 2.174350 5.255740 3.315065 5.257846 4.535838 4.219044 2.912139 5.776573 1.106191 3.807952 6.584466 6.599397 4.941850 6.010906 5.171582 7.674423 7.680342 7.061940 2.343470 1.776741 0.000000 4.894629 2.851362 4.220035 2.175060 5.258545 3.315651 5.260319 4.537428 4.220201 2.912530 5.777914 1.106377 3.807098 6.587777 6.602331 4.942023 6.011379 5.171022 7.678008 7.683795 7.063853 2.341088 1.776572 1.779022 0.000000 4.674455 4.209732 4.943677 2.799052 6.398646 2.203065 7.091616 3.486708 6.576449 5.249067 3.963904 2.716113 1.093776 7.346434 8.515033 7.725854 3.440326 2.147437 8.707895 9.228019 5.477061 5.176331 1.935585 3.445691 3.443302 0.000000 2.440695 4.130646 2.687885 5.066639 2.159252 4.919680 3.448718 3.737155 4.666341 4.893717 4.274461 6.526383 6.194156 1.093637 3.917141 6.011403 5.670052 6.496846 2.184640 3.449143 3.771102 5.972784 7.239469 6.866425 6.869687 7.114490 0.000000 5.866470 4.966677 4.699207 6.375701 3.458417 7.318100 2.186298 7.047391 2.752932 4.127736 8.273869 7.074227 8.732692 3.918261 1.094452 2.596597 9.489520 9.694847 3.436233 2.161916 8.413013 4.825072 8.158214 6.932777 6.935485 9.172868 5.011591 0.000000 6.256544 4.066107 4.914932 4.989668 4.679447 6.367715 3.502607 6.866448 2.170942 2.617535 8.312793 4.857545 7.500950 5.947282 4.065043 1.102507 9.139997 8.784980 6.276562 5.467699 9.073275 2.322326 5.907249 4.471975 4.469530 7.498536 6.834899 3.686702 0.000000 6.264951 4.531389 4.933902 5.721494 4.257186 6.951805 2.902467 7.136108 2.181925 3.256518 8.523472 5.952420 8.228393 5.273089 2.961512 1.106941 9.526623 9.398674 5.294247 4.293612 9.038415 3.467755 7.034511 5.516515 5.797198 8.409912 6.270963 2.393415 1.784824 0.000000 6.264267 4.532992 4.933394 5.724289 4.255116 6.953594 2.900047 7.136423 2.181973 3.258737 8.523262 5.957528 8.230534 5.269941 2.957359 1.106861 9.527036 9.400097 5.290068 4.289020 9.037076 3.471172 7.039862 5.801889 5.523398 8.412803 6.268050 2.389070 1.784835 1.778977 0.000000 4.561904 6.165035 5.771276 5.391609 6.985793 3.957302 8.270021 3.447531 8.530583 7.607049 2.157376 6.366594 3.438204 7.122711 9.450060 10.003397 1.096334 2.188856 8.457306 9.536747 2.749719 8.107375 6.047646 7.073768 7.074263 4.328481 6.307474 10.423374 10.219743 10.560463 10.560580 0.000000 5.306047 5.907221 6.119080 4.689562 7.552136 3.454705 8.570738 3.934806 8.397316 7.198849 3.446642 5.086256 2.158498 8.129538 9.925230 9.716994 2.188834 1.095803 9.531297 10.352265 4.729676 7.363195 4.402757 5.797485 5.796217 2.468643 7.574604 10.748115 9.658939 10.357212 10.358849 2.506020 0.000000 4.873961 5.948935 4.678074 7.155576 3.450298 7.286143 3.948163 6.220669 5.411527 6.200907 6.792711 8.484866 8.630282 2.170346 3.437981 6.320883 8.189188 9.013478 1.095522 2.186324 6.139676 7.275987 9.344227 8.674780 8.678562 9.487598 2.526244 4.337420 7.357230 6.314050 6.309583 8.782081 10.095579 0.000000 6.158777 6.247544 5.406090 7.647977 3.937863 8.221817 3.457054 7.513666 4.693891 5.899550 8.436836 8.685713 9.655508 3.437135 2.169740 5.006697 9.794079 10.342687 2.186793 1.095799 8.123879 6.818857 9.699802 8.684123 8.687742 10.320989 4.357565 2.488384 6.109177 4.784650 4.779723 10.559097 11.437034 2.517030 0.000000 3.912625 6.189076 5.271123 5.948423 6.088894 4.694225 7.510176 3.483772 8.168160 7.591051 2.169083 7.277012 4.893842 5.763651 8.437678 9.684538 2.647448 4.077817 6.932542 8.196664 1.103637 8.359150 7.302627 7.917109 7.919305 5.961779 4.759906 9.500076 10.150131 10.135190 10.134207 2.389980 4.747694 7.017198 9.114965 0.000000 2.788529 5.157524 4.060287 5.231818 4.688594 4.244158 6.103608 2.861097 6.873215 6.461919 2.168538 6.674144 4.885374 4.293703 6.958655 8.369375 3.274116 4.505990 5.447387 6.691491 1.104788 7.327705 6.925402 7.355327 7.140648 5.961326 3.317874 8.023038 8.920647 8.871440 8.690709 3.525090 5.402718 5.579800 7.606412 1.797278 0.000000 2.785063 5.154886 4.057067 5.229707 4.684672 4.242813 6.099951 2.859212 6.870305 6.459409 2.168533 6.671787 4.885386 4.289087 6.954566 8.366747 3.275682 4.507191 5.442720 6.687006 1.104751 7.325809 6.923284 7.136187 7.354691 5.961485 3.312990 8.019034 8.919057 8.689622 8.866431 3.527620 5.404610 5.575077 7.601831 1.797410 1.764541 0.000000 C20H17N 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 0 254.22069999999985 AuxInfo=1/0/N:21,16,12,20,19,18,17,15,14,13,10,11,9,4,7,6,5,2,8,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2/rA:38N2C3C3C3C3C3C3C3C3C3C3CC3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s3;s4;s5;s1s6;s7;s2s9;s8;s4;s6;s5;s7;s9;s11;s13s17;s14;s15s19;s11;s10;s12;s12;s12;s13;s14;s15;s16;s16;s16;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5681954 0.2245615 0.1614401 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= 12880 NPrTT= 66195 LenC2= 11450 LenP2D= 37091. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.59D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 237 237 237 237 237 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -825.698629229284 -825.810275081080 -0.111645851796 -825.974720794088 -0.164445713008 -825.978589946508 -0.003869152419 -825.997442092318 -0.018852145810 -825.998817096039 -0.001375003721 -825.999019683214 -0.000202587174 -825.999045319878 -0.000025636664 -825.999048530104 -0.000003210226 -825.999158200014 -0.000109669910 -825.999158461051 -0.000000261036 -825.999158452540 0.000000008511 -825.999158697085 -0.000000244545 -825.999158711191 -0.000000014106 -825.999158712886 -0.000000001695 -825.999158712987 -0.000000000101 -825.999158712976 0.000000000011 -825.999158712983 -0.000000000007 -825.999158713 18 8.216741028415e+02 -4.947058988044e+03 1.784545654502e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274989. IVT= 201054 IEndB= 201054 NGot= 4160749568 MDV= 3713827520 LenX= 3713827520 LenY= 3713767543 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160748940 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454085196. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.24D-14 1.00D-09 XBig12= 1.41D+03 2.14D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.24D-14 1.00D-09 XBig12= 2.39D+02 3.04D+00. 114 vectors produced by pass 2 Test12= 1.24D-14 1.00D-09 XBig12= 1.36D+00 1.30D-01. 114 vectors produced by pass 3 Test12= 1.24D-14 1.00D-09 XBig12= 6.11D-04 1.83D-03. 80 vectors produced by pass 4 Test12= 1.24D-14 1.00D-09 XBig12= 7.33D-08 2.51D-05. 17 vectors produced by pass 5 Test12= 1.24D-14 1.00D-09 XBig12= 1.19D-11 3.01D-07. 2 vectors produced by pass 6 Test12= 1.24D-14 1.00D-09 XBig12= 5.15D-15 5.64D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 555 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 253.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 401.545 -12.268 262.239 0.026 -0.005 97.377 839.638 -43.161 566.382 0.055 -0.014 157.430 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2609.800S 2017-05-11T08:47:21.000+02:00 -13.98591 -9.93970 -9.93573 -9.93058 -9.92061 -9.91996 -9.91751 -9.91629 -9.91238 -9.91223 -9.90693 -9.90665 -9.90532 -9.90452 -9.90400 -9.90384 -9.90242 -9.90063 -9.89779 -9.89634 -9.87986 -0.86307 -0.79142 -0.76959 -0.75818 -0.73250 -0.70266 -0.69234 -0.66614 -0.66249 -0.64987 -0.62145 -0.61281 -0.57824 -0.56550 -0.55232 -0.52938 -0.50492 -0.49224 -0.47337 -0.45848 -0.44877 -0.42795 -0.41232 -0.40355 -0.39283 -0.39220 -0.38689 -0.37784 -0.37360 -0.37275 -0.36841 -0.36452 -0.35489 -0.34813 -0.34450 -0.33661 -0.33614 -0.32580 -0.32497 -0.30760 -0.30564 -0.29978 -0.29614 -0.28744 -0.27790 -0.25092 -0.23886 -0.22209 -0.20018 -0.19763 -0.18338 -0.09263 -0.06662 -0.03700 -0.02298 -0.00279 0.01789 0.06326 0.07745 0.08617 0.10019 0.10670 0.11167 0.11455 0.11554 0.12492 0.13182 0.13604 0.14085 0.14756 0.15100 0.15373 0.15502 0.16412 0.16415 0.16737 0.17606 0.18510 0.18673 0.18910 0.20670 0.21216 0.21971 0.22569 0.22835 0.23742 0.23800 0.23947 0.24315 0.25094 0.25648 0.25767 0.26480 0.27807 0.28078 0.28590 0.29596 0.29778 0.29849 0.30406 0.30610 0.31080 0.31595 0.33063 0.33550 0.34330 0.34561 0.34684 0.34786 0.36211 0.36768 0.36889 0.37607 0.37812 0.38388 0.38648 0.38826 0.39656 0.40053 0.40174 0.41291 0.41479 0.41949 0.42204 0.42418 0.42540 0.44500 0.44553 0.45048 0.46034 0.47396 0.47656 0.47753 0.48944 0.49942 0.52086 0.52225 0.54544 0.54557 0.55161 0.56045 0.57509 0.58934 0.59788 0.61678 0.62644 0.63412 0.63644 0.64154 0.65935 0.66459 0.67434 0.69378 0.72362 0.73186 0.73319 0.76637 0.77074 0.82155 0.83059 0.84625 0.86795 0.88929 0.89237 0.90427 0.92137 0.95525 0.96685 0.97482 0.99344 0.99749 1.00067 1.02067 1.03639 1.05654 1.06174 1.06249 1.07677 1.08372 1.08888 1.09911 1.11586 1.13155 1.15406 1.15878 1.18361 1.18872 1.19760 1.22332 1.23026 1.24225 1.27824 1.30036 1.30800 1.33009 1.35251 1.36841 1.38392 1.43202 1.46021 1.48674 1.55521 22.27793 22.44290 22.49312 22.54352 22.57704 22.58430 22.61721 22.62013 22.62879 22.64015 22.65972 22.67758 22.70100 22.70805 22.71236 22.76284 22.78706 22.79414 22.80571 22.82997 31.59652 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.004747 0.324681 -0.320721 0.217467 0.278614 0.305896 0.276515 -0.249322 0.343814 -0.708872 0.423569 -0.818839 -0.424159 -0.413884 -0.394863 -0.860295 -0.449566 -0.259744 -0.241508 -0.258307 -0.804447 0.245941 0.238861 0.242222 0.242003 0.218297 0.288192 0.246976 0.242498 0.233064 0.232991 0.235933 0.224139 0.229985 0.226063 0.208445 0.241513 0.241596 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 N C C C C C C C C C C C C C C C C C C C C -0.004747 0.324681 -0.320721 0.217467 0.278614 0.305896 0.276515 -0.249322 0.343814 -0.462932 0.423569 -0.095754 -0.205861 -0.125692 -0.147886 -0.151743 -0.213633 -0.035605 -0.011524 -0.032244 -0.112893 0.00000 1.65288607e-01 8.20328955e-01 1.15632975e-04 4.01545436e+02 -1.22677714e+01 2.62238706e+02 2.57188767e-02 -4.67892545e-03 9.73768328e+01 -6.6457 -4.2668 -0.0007 -0.0006 0.0006 6.4362 45.4714 58.0007 92.9130 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 45.4277 57.9978 92.8989 114.8742 128.1489 138.3584 138.8210 179.4176 195.0998 216.0429 227.7448 252.5922 268.6126 321.4267 324.7397 348.1981 367.2683 384.3348 424.6830 471.0527 477.1671 486.6935 517.8141 531.1452 537.5370 550.0078 558.8266 600.7838 613.3256 615.0097 635.2948 698.0317 721.4085 754.3841 765.4564 778.9063 804.8071 809.4800 840.4900 845.4029 891.4196 898.8420 901.4966 903.9920 951.1545 974.0896 975.8902 992.4675 1005.0864 1007.7546 1030.3185 1034.1716 1049.0595 1049.5807 1057.5852 1072.0603 1100.6521 1115.6615 1150.7169 1173.9537 1185.7420 1229.6195 1243.3005 1252.9315 1268.5969 1303.4767 1307.6405 1347.6452 1369.8042 1392.8121 1397.1195 1399.0616 1401.0627 1404.4284 1420.1776 1443.1579 1450.8199 1450.9566 1456.2674 1470.9504 1474.0752 1476.0537 1478.6234 1490.8635 1494.8280 1544.6536 1555.2357 1569.0695 1610.5731 1615.8249 1629.6711 2971.8333 2983.8607 2987.1275 3045.5660 3052.5571 3069.5487 3087.2073 3090.8257 3120.3855 3123.7157 3127.2367 3140.3179 3140.9599 3144.5945 3160.3530 3162.4365 3171.2913 3.5696 3.5234 2.1116 1.3858 1.0955 2.9764 4.2959 3.1448 2.9534 2.1052 1.5860 3.5895 3.1881 3.7854 4.6425 4.0134 4.1315 3.9635 3.1026 4.9461 3.8148 4.9481 5.7170 4.9053 3.7631 5.4029 3.3360 3.6131 2.9427 6.0057 4.8896 4.8555 3.6598 6.1555 1.4884 1.3771 4.4867 3.1300 2.3998 5.3459 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