Gaussian 09 GINC-KIMIK2031 CBGUSER 000294655 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 336.21369999999973 0 1 AuxInfo=1/0/N:23,26,21,22,24,25,17,18,19,20,9,12,15,14,16,8,11,10,13,7,6,4,3,5,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,17.3,18.3,19.3,22.1,23.1,24.1/rA:46OOO1O1O1NNCCC3C3CC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s3s7s8;s1s4s9;s1;s2s5s6;s12;s2;s15;s14;s14;s16;s16;s17;s18;s21s22;s19;s20;s24s25;s8;s9;s9;s6;s12;s12;s15;s15;s17;s18;s7;s7;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17001.inp" -scrdir="/scratch/" chk=000294655.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000294655 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 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 12 12 12 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 24 25 25 26 11 12 13 15 10 11 13 8 13 30 10 37 38 9 10 27 11 28 29 14 31 32 17 18 16 33 34 19 20 21 35 22 36 24 39 25 40 23 41 23 42 43 26 44 26 45 46 1.3662 1.4626 1.3807 1.4664 1.2202 1.2123 1.2182 1.4745 1.3877 1.0272 1.3805 1.0102 1.0197 1.5443 1.5481 1.1313 1.5035 1.1192 1.1106 1.5038 1.1082 1.1068 1.4006 1.4035 1.5014 1.1071 1.1069 1.4018 1.4031 1.3981 1.0952 1.3969 1.0879 1.3981 1.0889 1.3966 1.0944 1.3978 1.0902 1.3994 1.0887 1.0882 1.3984 1.0887 1.3992 1.0889 1.0887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A77 11 13 8 8 13 10 10 37 6 6 6 9 9 10 8 8 8 11 11 28 3 3 7 1 1 4 1 1 1 14 14 31 2 2 5 12 12 17 2 2 2 16 16 33 15 15 19 14 14 21 14 14 22 16 16 24 16 16 25 17 17 23 18 18 23 21 21 22 19 19 26 20 20 26 24 24 25 1 2 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 12 15 13 30 30 37 38 38 9 10 27 10 27 27 11 28 29 28 29 29 7 8 8 4 9 9 14 31 32 31 32 32 5 6 6 17 18 18 16 33 34 33 34 34 19 20 20 21 35 35 22 36 36 24 39 39 25 40 40 23 41 41 23 42 42 22 43 43 26 44 44 26 45 45 25 46 46 118.1937 116.1978 119.2542 118.3424 122.1098 119.5639 122.9785 116.5859 110.5425 107.8728 108.738 110.3657 109.5656 109.7208 109.861 110.0394 112.0181 110.0024 110.3724 104.4276 122.1383 122.2603 115.5884 123.2516 108.7759 127.972 110.1812 101.2273 109.1058 112.1617 112.7287 110.8108 124.6898 108.6187 126.6914 121.3732 118.6092 120.0132 109.76 100.3838 109.0418 113.7897 112.8155 110.2785 120.2824 119.8137 119.9039 119.8413 120.5877 119.5708 119.8266 120.406 119.7671 119.9096 120.2452 119.8445 119.9665 119.677 120.3524 120.2408 119.441 120.3181 120.207 119.835 119.9577 119.87 120.1028 120.0271 120.1306 119.8593 120.01 120.0963 119.859 120.0447 119.9902 120.0075 120.0022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 11 11 11 15 15 13 13 13 13 13 13 30 30 30 8 8 30 30 37 37 38 38 6 6 6 10 10 10 27 27 27 6 6 9 9 27 27 8 8 28 28 29 29 1 1 31 31 32 32 12 12 18 18 12 12 17 17 2 2 33 33 34 34 15 15 20 20 15 15 19 19 14 14 35 35 14 14 36 36 16 16 39 39 16 16 40 40 17 17 41 41 18 18 42 42 19 19 44 44 20 20 45 45 1 1 1 1 1 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 11 11 12 12 12 13 13 15 15 15 8 8 8 8 8 8 13 13 13 13 10 10 10 10 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 17 17 17 17 18 18 18 18 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 4 9 14 31 32 5 6 16 33 34 9 10 27 9 10 27 2 5 2 5 3 8 3 8 11 28 29 11 28 29 11 28 29 3 7 3 7 3 7 1 4 1 4 1 4 17 18 17 18 17 18 21 35 21 35 22 36 22 36 19 20 19 20 19 20 24 39 24 39 25 40 25 40 23 41 23 41 23 42 23 42 26 44 26 44 26 45 26 45 22 43 22 43 21 43 21 43 25 46 25 46 24 46 24 46 10.1896 -169.5746 86.2832 -154.8551 -37.9773 -6.3296 173.7311 -83.3518 156.5435 40.6948 84.9131 -154.3347 -35.4023 -101.1764 19.5758 138.5082 175.9172 -4.0206 2.2456 -177.6922 -3.2669 178.0194 -172.2069 9.0794 -145.3533 -24.0957 91.5993 95.3912 -143.3512 -27.6562 -25.5345 95.7231 -148.5819 -10.613 168.099 110.2498 -71.0383 -128.9171 49.7948 125.6371 -54.1128 4.3573 -175.3925 -110.3523 69.8978 13.7397 -167.0226 -98.2039 81.0337 135.8839 -44.8785 179.4565 -0.7288 0.2294 -179.9558 -179.1801 1.0187 0.0682 -179.733 -95.4564 84.6125 16.1154 -163.8157 142.7257 -37.2054 -179.3276 0.9749 0.6034 -179.094 179.4099 -1.3168 -0.5215 178.7518 -0.352 179.567 179.8313 -0.2496 -0.245 179.9552 179.5575 -0.2423 -0.2521 179.886 179.4465 -0.4153 0.0875 -179.9424 -179.1809 0.7892 0.1761 -179.915 -179.7423 0.1667 0.1237 -179.7854 179.9231 0.0141 -0.1824 179.9342 179.6792 -0.2041 0.2649 -179.8518 -179.7052 0.1781 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 239 276 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 46 46 46 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= 19306 NPrTT= 99396 LenC2= 16100 LenP2D= 49026. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 9.25D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00062 0.00328 0.00540 0.00694 0.00723 0.00968 0.00982 0.01238 0.01253 0.01533 0.01580 0.01785 0.01940 0.02059 0.02064 0.02079 0.02088 0.02090 0.02103 0.02104 0.02105 0.02108 0.02110 0.02112 0.02112 0.02115 0.02118 0.02120 0.02147 0.02338 0.03049 0.03672 0.03993 0.04428 0.04851 0.05171 0.05643 0.05882 0.06118 0.06755 0.06927 0.06998 0.07218 0.07290 0.08836 0.11760 0.12018 0.13144 0.14016 0.14225 0.15283 0.15728 0.15956 0.15997 0.15999 0.16000 0.16000 0.16001 0.16001 0.16007 0.16009 0.16017 0.16145 0.18662 0.18999 0.21432 0.21992 0.21997 0.21999 0.22022 0.22632 0.23263 0.23385 0.23546 0.23867 0.23946 0.24653 0.25004 0.25037 0.25114 0.25516 0.26255 0.26999 0.27269 0.28172 0.30180 0.30826 0.31701 0.32283 0.32513 0.32586 0.32807 0.32890 0.32954 0.33010 0.33136 0.34382 0.34419 0.34797 0.34937 0.34941 0.34965 0.34965 0.34976 0.35029 0.35046 0.35498 0.36698 0.37673 0.41658 0.41681 0.41711 0.41861 0.43149 0.44357 0.45213 0.45363 0.45550 0.45719 0.45798 0.45851 0.45995 0.46061 0.46358 0.46607 0.48440 0.48718 0.52643 0.55243 0.75214 0.95881 0.98348 RFO step: Lambda=-5.71456201D-08. 1 2 3 0.00173355 0.00000103 0.00000000 0.00000051 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 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 A77 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 2.60892 2.82375 2.65009 2.84070 2.40194 2.38475 2.39461 2.75387 2.58820 1.94303 2.58605 1.92694 1.95253 2.97648 2.93864 2.09475 2.86484 2.07745 2.08892 2.87560 2.08441 2.08724 2.67867 2.67726 2.86047 2.08116 2.08544 2.67959 2.68238 2.67160 2.07061 2.66932 2.07393 2.66955 2.07308 2.66906 2.07098 2.67173 2.07023 2.67274 2.07070 2.07066 2.67301 2.07067 2.67405 2.07077 2.07106 2.04470 2.01549 2.11011 2.03052 2.13006 2.06748 2.10293 2.11245 1.94933 1.86156 1.90806 1.96279 1.88392 1.89730 1.93368 1.90062 1.92056 1.89578 1.91672 1.89582 2.16990 2.10930 2.00397 2.15038 1.94750 2.18442 1.94076 1.79225 1.90709 1.95697 1.94177 1.91931 2.17605 1.92427 2.18286 2.12348 2.07336 2.08602 1.94863 1.79386 1.88142 1.95294 1.94980 1.93020 2.10121 2.10235 2.07962 2.09185 2.10578 2.08538 2.10225 2.09214 2.08876 2.10443 2.08581 2.09294 2.10010 2.07768 2.10533 2.10404 2.08107 2.09807 2.09468 2.09124 2.09719 2.08742 2.09848 2.09725 2.09371 2.09436 2.09512 2.09741 2.09181 2.09395 2.09109 2.09543 2.09666 0.15254 -2.94594 1.39526 -2.79191 -0.75488 -0.07454 3.07194 -1.57089 2.61625 0.57689 1.26619 -2.86603 -0.81757 -2.04128 0.10968 2.15814 3.05666 -0.08002 0.09054 -3.04614 0.00692 -3.14041 -3.10732 0.02853 -2.54562 -0.46161 1.61457 1.64518 -2.55399 -0.47781 -0.44765 1.63636 -2.57064 -0.03810 3.10902 2.10446 -1.03160 -2.09366 1.05345 2.22123 -0.87624 0.13431 -2.96316 -1.93670 1.24900 0.40177 -2.76724 -1.59367 1.52050 2.53191 -0.63711 3.11052 -0.05095 -0.00346 3.11826 -3.10132 0.04901 0.01345 -3.11940 -1.59524 1.54702 0.40463 -2.73630 2.57959 -0.56134 3.13868 0.00103 -0.00356 -3.14121 -3.13831 -0.01029 0.00394 3.13196 -0.00842 3.13067 -3.13037 0.00872 -0.01158 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0.00000 -0.00004 -0.00007 0.00004 0.00002 0.00005 0.00001 -0.00002 -0.00001 0.00008 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00003 0.00004 0.00000 0.00001 -0.00002 0.00004 0.00003 0.00001 0.00000 0.00001 0.00004 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00003 0.00001 0.00001 -0.00002 0.00001 0.00004 0.00001 0.00001 0.00008 0.00021 0.00005 -0.00006 0.00006 -0.00002 0.00003 -0.00002 0.00004 0.00009 0.00003 -0.00005 0.00000 -0.00012 -0.00015 0.00003 -0.00003 0.00008 0.00003 0.00005 0.00000 0.00007 -0.00007 0.00015 -0.00006 -0.00009 -0.00022 0.00007 0.00006 0.00005 -0.00001 0.00005 0.00009 -0.00005 -0.00004 -0.00002 0.00000 0.00002 0.00004 0.00007 0.00002 -0.00009 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00004 0.00005 -0.00002 0.00000 0.00001 0.00000 0.00003 -0.00003 -0.00001 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00012 0.00015 0.00084 0.00084 0.00096 0.00093 0.00089 -0.00086 -0.00082 -0.00084 -0.00003 0.00000 -0.00008 0.00034 0.00037 0.00029 0.00067 0.00063 0.00029 0.00025 -0.00002 0.00002 0.00019 0.00023 0.00037 0.00039 0.00045 0.00025 0.00027 0.00033 0.00043 0.00045 0.00051 0.00008 0.00005 0.00017 0.00014 0.00006 0.00002 -0.00083 -0.00080 -0.00082 -0.00080 -0.00095 -0.00092 -0.00082 -0.00071 -0.00081 -0.00070 -0.00090 -0.00079 0.00004 0.00000 -0.00007 -0.00011 -0.00004 -0.00008 0.00007 0.00002 -0.00146 -0.00140 -0.00140 -0.00135 -0.00150 -0.00145 0.00001 0.00000 -0.00005 -0.00005 0.00000 0.00007 0.00005 0.00013 0.00003 0.00003 0.00006 0.00007 -0.00002 -0.00002 0.00002 0.00002 0.00000 0.00002 0.00001 0.00002 -0.00002 0.00001 -0.00009 -0.00007 0.00002 -0.00003 0.00002 -0.00003 -0.00002 0.00003 -0.00002 0.00003 0.00003 0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00005 -0.00003 2.60881 2.82372 2.65001 2.84067 2.40190 2.38475 2.39457 2.75380 2.58824 1.94305 2.58610 1.92695 1.95250 2.97648 2.93872 2.09474 2.86483 2.07745 2.08892 2.87558 2.08440 2.08725 2.67865 2.67728 2.86050 2.08115 2.08545 2.67957 2.68242 2.67163 2.07062 2.66933 2.07394 2.66960 2.07309 2.66905 2.07098 2.67174 2.07024 2.67277 2.07070 2.07066 2.67300 2.07068 2.67409 2.07078 2.07106 2.04478 2.01569 2.11016 2.03046 2.13012 2.06746 2.10296 2.11243 1.94938 1.86165 1.90809 1.96274 1.88392 1.89718 1.93353 1.90065 1.92053 1.89586 1.91675 1.89586 2.16990 2.10937 2.00390 2.15053 1.94744 2.18432 1.94054 1.79232 1.90715 1.95702 1.94176 1.91936 2.17614 1.92422 2.18282 2.12346 2.07336 2.08604 1.94866 1.79393 1.88145 1.95285 1.94979 1.93019 2.10121 2.10235 2.07963 2.09184 2.10574 2.08543 2.10223 2.09215 2.08877 2.10443 2.08584 2.09291 2.10009 2.07765 2.10537 2.10404 2.08108 2.09807 2.09469 2.09124 2.09719 2.08742 2.09849 2.09725 2.09371 2.09435 2.09512 2.09743 2.09181 2.09394 2.09108 2.09543 2.09666 0.15266 -2.94580 1.39610 -2.79106 -0.75392 -0.07361 3.07283 -1.57175 2.61543 0.57605 1.26616 -2.86603 -0.81764 -2.04095 0.11005 2.15844 3.05733 -0.07939 0.09083 -3.04589 0.00690 -3.14040 -3.10713 0.02876 -2.54525 -0.46122 1.61502 1.64543 -2.55372 -0.47748 -0.44722 1.63681 -2.57013 -0.03801 3.10907 2.10464 -1.03147 -2.09360 1.05348 2.22040 -0.87705 0.13349 -2.96396 -1.93765 1.24808 0.40095 -2.76796 -1.59448 1.51980 2.53100 -0.63790 3.11056 -0.05095 -0.00353 3.11815 -3.10136 0.04893 0.01352 -3.11938 -1.59669 1.54561 0.40323 -2.73765 2.57809 -0.56278 3.13869 0.00103 -0.00361 -3.14126 -3.13831 -0.01022 0.00399 3.13208 -0.00840 3.13070 -3.13031 0.00879 -0.01160 -3.14058 3.12131 -0.00766 0.00200 3.14059 3.13964 -0.00495 -0.00278 -3.14052 -3.13066 0.01479 0.01035 -3.13996 -3.12872 0.00416 -0.00035 -3.13324 3.12858 -0.00431 -0.00073 3.13849 -3.13933 -0.00010 0.00113 -3.13810 3.13887 -0.00036 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000011 0.007087 0.001733 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.209394e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 12 12 12 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 24 25 25 26 11 12 13 15 10 11 13 8 13 30 10 37 38 9 10 27 11 28 29 14 31 32 17 18 16 33 34 19 20 21 35 22 36 24 39 25 40 23 41 23 42 43 26 44 26 45 46 1.3806 1.4943 1.4024 1.5032 1.2711 1.262 1.2672 1.4573 1.3696 1.0282 1.3685 1.0197 1.0332 1.5751 1.5551 1.1085 1.516 1.0993 1.1054 1.5217 1.103 1.1045 1.4175 1.4167 1.5137 1.1013 1.1036 1.418 1.4195 1.4137 1.0957 1.4125 1.0975 1.4127 1.097 1.4124 1.0959 1.4138 1.0955 1.4144 1.0958 1.0957 1.4145 1.0958 1.415 1.0958 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A77 11 13 8 8 13 10 10 37 6 6 6 9 9 10 8 8 8 11 11 28 3 3 7 1 1 4 1 1 1 14 14 31 2 2 5 12 12 17 2 2 2 16 16 33 15 15 19 14 14 21 14 14 22 16 16 24 16 16 25 17 17 23 18 18 23 21 21 22 19 19 26 20 20 26 24 24 25 1 2 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 12 15 13 30 30 37 38 38 9 10 27 10 27 27 11 28 29 28 29 29 7 8 8 4 9 9 14 31 32 31 32 32 5 6 6 17 18 18 16 33 34 33 34 34 19 20 20 21 35 35 22 36 36 24 39 39 25 40 40 23 41 41 23 42 42 22 43 43 26 44 44 26 45 45 25 46 46 117.1528 115.4788 120.9004 116.3401 122.0432 118.4576 120.489 121.0345 111.6886 106.6594 109.324 112.4595 107.9408 108.7074 110.7916 108.8978 110.0401 108.6204 109.82 108.6223 124.3261 120.8541 114.8189 123.2079 111.5835 125.158 111.1974 102.6881 109.268 112.1262 111.2553 109.9682 124.6785 110.2524 125.0684 121.6662 118.795 119.5204 111.6482 102.7808 107.7976 111.8951 111.7154 110.5925 120.3906 120.4557 119.1537 119.8543 120.6525 119.4835 120.4499 119.871 119.6772 120.575 119.5082 119.9164 120.3266 119.0421 120.6266 120.5524 119.2367 120.2108 120.0165 119.8193 120.1603 119.6003 120.2341 120.1637 119.9605 119.9978 120.0414 120.173 119.8521 119.9745 119.8108 120.0593 120.1298 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 11 11 11 15 15 13 13 13 13 13 13 30 30 30 8 8 30 30 37 37 38 38 6 6 6 10 10 10 27 27 27 6 6 9 9 27 27 8 8 28 28 29 29 1 1 31 31 32 32 12 12 18 18 12 12 17 17 2 2 33 33 34 34 15 15 20 20 15 15 19 19 14 14 35 35 14 14 36 36 16 16 39 39 16 16 40 40 17 17 41 41 18 18 42 42 19 19 44 44 20 20 45 1 1 1 1 1 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 11 11 12 12 12 13 13 15 15 15 8 8 8 8 8 8 13 13 13 13 10 10 10 10 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 17 17 17 17 18 18 18 18 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 4 9 14 31 32 5 6 16 33 34 9 10 27 9 10 27 2 5 2 5 3 8 3 8 11 28 29 11 28 29 11 28 29 3 7 3 7 3 7 1 4 1 4 1 4 17 18 17 18 17 18 21 35 21 35 22 36 22 36 19 20 19 20 19 20 24 39 24 39 25 40 25 40 23 41 23 41 23 42 23 42 26 44 26 44 26 45 26 45 22 43 22 43 21 43 21 43 25 46 25 46 24 46 24 8.7399 -168.7902 79.9425 -159.9644 -43.2515 -4.271 176.009 -90.0051 149.9 33.0534 72.5473 -164.2116 -46.8432 -116.957 6.2842 123.6526 175.1339 -4.5847 5.1878 -174.5308 0.3966 -179.9325 -178.0363 1.6346 -145.8533 -26.4483 92.5081 94.2619 -146.3331 -27.3767 -25.6484 93.7566 -147.287 -2.1828 178.1338 120.5769 -59.1065 -119.9581 60.3585 127.2672 -50.2051 7.6956 -169.7767 -110.965 71.5627 23.0199 -158.5513 -91.3104 87.1185 145.0676 -36.5036 178.2197 -2.9192 -0.198 178.6631 -177.6928 2.8082 0.7705 -178.7286 -91.4003 88.6375 23.1837 -156.7785 147.7999 -32.1623 179.8333 0.0592 -0.204 -179.9782 -179.8118 -0.5895 0.2255 179.4478 -0.4827 179.3741 -179.3572 0.4996 -0.6635 -179.9404 178.8366 -0.4403 0.1144 179.9418 179.8876 -0.2849 -0.1582 -179.9391 -179.3681 0.8511 0.5918 -179.9045 -179.2636 0.2401 -0.0189 -179.5229 179.2555 -0.2485 -0.0439 179.8219 -179.8713 -0.0055 0.066 -179.7997 179.8466 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.21369999999973 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AuxInfo=1/0/N:23,26,21,22,24,25,17,18,19,20,9,12,15,14,16,8,11,10,13,7,6,4,3,5,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,17.3,18.3,19.3,22.1,23.1,24.1/rA:46OOO1O1O1NNCCC3C3CC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s3s7s8;s1s4s9;s1;s2s5s6;s12;s2;s15;s14;s14;s16;s16;s17;s18;s21s22;s19;s20;s24s25;s8;s9;s9;s6;s12;s12;s15;s15;s17;s18;s7;s7;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.915763 0.000000 5.837657 4.546694 0.000000 2.325273 6.420740 4.709353 0.000000 3.913169 2.365276 4.888754 4.759916 0.000000 4.497056 2.274251 2.642777 4.424991 2.340065 0.000000 4.687534 5.915941 2.334527 2.861888 5.267609 3.666986 0.000000 3.574562 3.653896 2.461944 3.022922 2.855497 1.457284 2.465252 0.000000 2.396686 4.410472 3.579659 2.468624 3.205454 2.510203 3.043765 1.575086 0.000000 4.696572 4.632921 1.271053 3.444685 4.334873 2.416864 1.368477 1.555061 2.602032 0.000000 1.380579 5.575575 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9.078346 2.448564 0.000000 7.883149 3.360251 7.471452 9.057516 4.782422 5.304500 8.906315 6.603629 6.790442 7.635923 7.964661 9.091598 4.381170 9.136041 2.544328 1.417978 8.068476 10.459912 0.000000 5.935435 3.337589 7.250705 7.498212 3.340950 4.709553 8.070679 5.642571 5.473956 6.998365 6.332200 6.989944 3.575532 7.031845 2.546424 1.419455 6.022282 8.352679 2.446744 0.000000 4.260452 6.350427 7.550783 4.899017 4.154168 5.816670 6.704622 5.326037 5.401671 6.550310 4.682559 3.857761 5.256767 2.450124 6.428167 7.115380 1.413750 2.819335 8.532382 6.594352 0.000000 4.922801 8.545344 8.822482 5.134787 6.292298 7.584082 7.382786 6.714238 6.559996 7.667303 5.367617 3.836373 7.316639 2.455771 8.782016 9.407227 2.831136 1.412545 10.819266 8.770649 2.444322 0.000000 5.121913 7.700261 8.515955 5.476083 5.535217 7.039490 7.409702 6.396565 6.462896 7.463923 5.524879 4.358971 6.591025 2.838096 7.800981 8.520356 2.455534 2.448369 9.937096 7.986602 1.413819 1.414353 0.000000 8.371089 4.599850 8.438984 9.758837 5.739318 6.309972 9.783634 7.511427 7.444828 8.562184 8.591108 9.576078 5.449674 9.766860 3.844962 2.458482 8.796130 11.119915 1.412666 2.828145 9.365534 11.571937 10.767566 0.000000 6.567142 4.581526 8.242789 8.329749 4.605138 5.816885 9.027902 6.680292 6.265099 7.997165 7.101814 7.607005 4.823706 7.831645 3.844429 2.456491 6.964677 9.163518 2.823462 1.412405 7.639676 9.681829 8.996913 2.448117 0.000000 7.782967 5.102325 8.792982 9.430225 5.668052 6.533974 9.841024 7.547077 7.212072 8.727523 8.205061 8.905721 5.635556 9.183477 4.354043 2.840352 8.311980 10.533058 2.447909 2.450777 8.972912 11.057461 10.346965 1.414497 1.415046 0.000000 3.473217 3.960833 3.162815 2.802871 2.717048 2.102744 2.744173 1.108494 2.187531 2.180075 2.539987 4.390165 2.679866 4.254012 5.050419 5.890256 3.721635 5.276106 7.038180 5.897381 4.403721 5.784380 5.408821 8.017895 7.035794 8.018690 0.000000 2.392216 3.940096 4.265015 3.315521 2.664589 2.548106 4.100283 2.193419 1.099342 3.465810 2.138018 3.861718 2.767515 4.458482 4.805294 4.902546 4.129136 5.821228 5.936275 4.464318 5.312242 6.714385 6.502647 6.503472 5.192244 6.178015 2.739044 0.000000 3.072215 4.992996 3.462487 2.884185 4.163064 3.040957 2.964551 2.212717 1.105411 2.642978 2.157925 4.439145 3.912380 5.266837 6.149166 6.328569 5.274261 6.463004 7.183999 6.068187 6.472105 7.476759 7.483954 7.736951 6.711585 7.522993 3.049940 1.790697 0.000000 5.409653 2.443239 2.131023 5.125604 3.259050 1.028208 3.794578 2.123807 3.231383 2.430191 4.553015 6.707129 2.104135 6.827348 3.942088 4.694310 6.121173 8.007070 5.383954 5.240113 6.775256 8.521793 7.970733 6.418604 6.296865 6.823655 2.865551 3.359906 3.482839 0.000000 2.042919 7.600108 7.851143 3.769734 5.404638 6.443401 6.503652 5.567839 4.435793 6.674374 3.278949 1.103020 6.316788 2.190116 7.962866 7.970597 3.121744 3.052882 9.203762 6.976170 4.373993 4.325094 4.863894 9.541607 7.413676 8.727393 5.294511 4.299752 5.019493 7.395830 0.000000 2.131207 7.854084 7.106879 2.501843 5.752549 6.265273 5.358580 5.080067 4.108422 5.854539 2.631435 1.104519 6.471695 2.180403 8.495963 8.740960 3.414729 2.707404 9.979758 7.963799 4.588498 4.095118 4.866426 10.475998 8.575184 9.834808 4.738384 4.430087 4.585214 7.133676 1.807960 0.000000 7.573917 2.050619 6.423155 8.283538 3.744684 4.296497 7.880677 5.633841 6.371302 6.603570 7.424123 8.646843 3.260671 8.322930 1.101301 2.178861 7.078184 9.494017 2.687205 3.439406 7.209179 9.591781 8.538033 4.084827 4.613267 4.872592 5.763256 5.784710 7.002201 4.377744 9.022802 9.491552 0.000000 6.204897 2.119358 6.357748 7.138661 2.396379 3.871038 7.304654 4.918053 5.469526 6.181856 6.254756 7.122495 2.539506 6.689232 1.103567 2.178362 5.398084 7.837153 3.411114 2.720633 5.509211 7.913328 6.860685 4.594693 4.106154 4.872793 4.824700 4.815745 6.296324 4.369204 7.458668 8.034871 1.812638 0.000000 2.515432 4.961863 6.263323 3.781784 2.598123 4.271120 5.604028 3.830529 3.547407 5.264086 3.078485 2.797836 3.735787 2.189425 5.203837 5.633002 1.095719 3.447207 7.016814 4.983801 2.173502 3.926693 3.442772 7.732032 5.946164 7.270332 3.236699 3.242942 4.610850 5.295715 3.271837 3.751257 6.167456 4.514363 0.000000 4.125510 9.095329 8.717116 4.275789 6.814543 7.760443 6.934811 6.649546 6.086899 7.463041 4.641289 2.723775 7.742568 2.181831 9.528302 9.956968 3.443745 1.097475 11.314567 9.186299 3.916681 2.175963 3.440631 11.918412 9.918386 11.279919 5.943663 6.354690 6.779909 8.682940 3.140858 2.507123 10.453461 8.821749 4.357179 0.000000 5.627932 6.683082 2.575689 3.679711 6.227156 4.473499 1.019692 3.407649 3.991204 2.059700 4.248051 6.429438 5.736888 6.773864 8.093361 8.834951 6.863693 7.459785 9.672864 8.981863 7.622073 8.172528 8.249787 10.555922 9.925062 10.674244 3.703994 5.044532 3.744587 4.419911 7.388865 6.132972 8.626212 8.176924 6.609463 7.667663 0.000000 3.961990 6.233638 3.251460 1.906569 5.185721 4.000355 1.033233 2.598434 2.810423 2.091675 2.605386 4.657103 5.032505 5.013957 7.486227 8.153648 5.217702 5.732618 9.168519 8.063297 6.084008 6.540351 6.700391 9.998480 8.994016 9.920523 2.636508 3.895256 2.880044 4.361438 5.642991 4.384519 8.187422 7.391467 5.044361 5.949978 1.787091 0.000000 8.591324 3.437052 7.441965 9.551182 5.273285 5.495858 9.096178 6.891186 7.283566 7.770661 8.530000 9.826872 4.679635 9.815730 2.746600 2.178649 8.708285 11.116424 1.097029 3.440452 9.094011 11.419332 10.485779 2.178283 3.920489 3.441661 7.336676 6.537290 7.644079 5.396568 10.027323 10.676837 2.461124 3.728868 7.675654 11.992280 9.793109 9.463559 0.000000 5.094875 3.385237 7.030782 6.728215 2.636971 4.416991 7.574579 5.144514 4.927161 6.607048 5.587747 6.041898 3.229765 5.991275 2.740762 2.173988 4.959656 7.289655 3.435954 1.095915 5.532780 7.687747 6.916716 3.923980 2.184724 3.447570 5.244580 3.933467 5.661889 5.125889 6.043422 7.049531 3.765835 2.519299 3.943861 8.141975 8.533176 7.455308 4.340067 0.000000 4.887048 5.814639 7.544734 5.562995 3.806878 5.635619 7.022828 5.407657 5.684329 6.676943 5.234403 4.735116 4.893630 3.438262 5.733379 6.516582 2.170661 3.914780 7.921148 6.122811 1.095520 3.439787 2.181232 8.827315 7.255073 8.537440 4.501976 5.493699 6.786240 6.551950 5.215981 5.533268 6.427698 4.742332 2.488120 5.012068 7.944241 6.537896 8.424129 5.107822 0.000000 5.891985 9.591164 9.694341 5.929977 7.364784 8.597090 8.144167 7.680520 7.548187 8.535051 6.297524 4.704960 8.368821 3.446087 9.827514 10.480976 3.926871 2.176083 11.895241 9.848616 3.439592 1.095765 2.181375 12.654278 10.751132 12.132357 6.730639 7.758604 8.426178 9.511760 5.143820 4.796112 10.608704 8.939233 5.022407 2.500818 8.865082 7.280324 12.483880 8.762953 4.349277 0.000000 6.186767 8.221290 9.196328 6.451897 6.190517 7.731142 8.190064 7.183954 7.398913 8.210495 6.536065 5.454655 7.218361 3.933837 8.225133 9.031677 3.447985 3.442104 10.436894 8.580072 2.181668 2.181395 1.095744 11.320855 9.634046 10.960300 6.152259 7.431616 8.438791 8.622098 5.937619 5.941410 8.864403 7.228709 4.345328 4.345960 8.994200 7.537105 10.930762 7.533380 2.516813 2.515472 0.000000 9.375273 5.416240 9.096772 10.708412 6.758439 7.138192 10.577649 8.381894 8.343167 9.330174 9.549224 10.612243 6.368058 10.839865 4.721106 3.449633 9.879273 12.199955 2.178101 3.923892 10.447150 12.660513 11.850747 1.095750 3.441928 2.180217 8.945657 7.434847 8.550462 7.129302 10.572728 11.489941 4.780321 5.541636 8.810642 12.988587 11.298792 10.854997 2.507639 5.019721 9.893184 13.743781 12.392761 0.000000 6.328151 5.389592 8.772564 8.293094 4.984957 6.351986 9.309037 7.023020 6.394927 8.393662 7.049278 7.248347 5.398381 7.551740 4.721205 3.447711 6.807826 8.853007 3.919263 2.176343 7.551989 9.431740 8.848818 3.441437 1.095805 2.180037 7.333765 5.296191 6.841818 6.934883 6.907346 8.228966 5.569920 4.813428 5.852693 9.547308 10.234147 9.163443 5.016291 2.516210 7.278792 10.478423 9.529953 4.348015 0.000000 8.427656 6.163985 9.674015 10.172201 6.650870 7.487648 10.671879 8.438681 7.971940 9.598486 8.926051 9.519398 6.649281 9.892976 5.449998 3.936306 9.104487 11.237150 3.441337 3.443861 9.816181 11.815847 11.165565 2.180579 2.181830 1.095955 8.947018 6.924523 8.204519 7.768802 9.239467 10.435171 5.948434 5.948656 8.082557 11.933160 11.494613 10.727322 4.347233 4.354524 9.430634 12.880935 11.803161 2.512019 2.512653 0.000000 0.2386677 0.1130010 0.0908586 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= 287 287 287 287 287 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 19306 NPrTT= 99396 LenC2= 15753 LenP2D= 47739. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 1.06D-03 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 287 287 287 287 287 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1219.64289737635 -1219.56586307822 0.077034298126 -1219.97489243739 -0.409029359172 -1220.03261478753 -0.057722350133 -1220.13629424947 -0.103679461943 -1220.14032258890 -0.004028339435 -1220.14107492877 -0.000752339863 -1220.14119966532 -0.000124736554 -1220.14121693785 -0.000017272530 -1220.14126105074 -0.000044112888 -1220.14126799157 -0.000006940832 -1220.14126501724 0.000002974334 -1220.14126863740 -0.000003620166 -1220.14126875094 -0.000000113537 -1220.14126875288 -0.000000001943 -1220.14126875299 -0.000000000104 -1220.14126875300 -0.000000000015 -1220.14126875 17 1.215533469506e+03 -7.400732412349e+03 2.689787739484e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292242 IEndB= 292242 NGot= 939524096 MDV= 939338795 LenX= 939338795 LenY= 939248354 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.27277060e-01 7.27884956e-01 6.99852304e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.013903585 -0.002708334 0.008642157 0.008979524 -0.014412631 -0.002500469 -0.003354598 -0.068387644 -0.012292583 0.059427018 0.023463168 -0.024916048 -0.010814495 0.062416434 0.000206087 0.003016916 0.012694267 -0.001404595 -0.004099848 0.006811479 0.003794805 -0.006652308 -0.002555831 -0.014162441 -0.010268686 -0.006633913 0.014911406 0.008692734 0.059836966 0.003837010 -0.046494929 -0.026110060 0.023886683 -0.000772303 0.001693869 0.013631519 0.030966003 -0.058952881 0.005178711 0.005202337 0.001883475 0.005276013 -0.005116813 -0.004633837 -0.011323643 0.000055759 -0.000129336 -0.012207183 -0.003186204 -0.012450823 0.002699731 0.002414213 0.002228222 0.002595725 -0.001025969 -0.005213151 -0.002086289 0.003909166 0.011299228 -0.001519703 -0.006259235 -0.005246688 -0.006812663 0.001773671 0.010369557 -0.001480753 -0.004169619 0.004508613 -0.008488173 -0.004924056 -0.009233778 0.003141830 0.000618285 0.007844169 0.005872900 -0.005620845 0.000735272 0.009171157 0.000147123 -0.012356579 0.008339533 0.009834918 0.004984247 -0.006514368 0.002546170 0.001492148 -0.004271236 -0.000046962 0.003038321 -0.002401978 0.003710189 0.004923535 -0.001747125 -0.001790913 0.002576985 -0.000048345 -0.006184251 0.004678757 0.002261833 -0.000768517 -0.000937181 0.001506106 -0.000138897 0.001137889 -0.001257332 0.004001613 0.002755336 0.004023440 0.005460742 -0.008657555 -0.002602261 -0.006274047 0.005806938 0.002679340 0.000070937 -0.003744051 -0.003683287 -0.000756441 -0.000119589 -0.000946996 -0.001797164 -0.002200581 -0.002028560 0.001129681 0.004752641 -0.001003209 -0.001846899 0.002418991 -0.004299404 -0.002784312 -0.003719897 0.001662659 -0.000099840 0.003891377 0.002515350 -0.002805261 0.000162454 0.004164648 0.068387644 0.014521269 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1220.16251053938 -1220.16252125723 -0.000010717848 -1220.16272820081 -0.000206943578 -1220.16273048460 -0.000002283788 -1220.16272423351 0.000006251083 -1220.16273435783 -0.000010124316 -1220.16273476780 -0.000000409972 -1220.16273477338 -0.000000005576 -1220.16273477379 -0.000000000417 -1220.16273477393 -0.000000000132 -1220.16273477396 -0.000000000035 -1220.16273477 11 1.214316398870e+03 -7.302026377243e+03 2.641223298350e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292242 IEndB= 292242 NGot= 939524096 MDV= 939338795 LenX= 939338795 LenY= 939248354 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.826355 -18.797064 -18.784697 -18.747050 -18.746875 -14.028668 -14.022423 -10.051981 -10.044795 -10.016277 -9.971637 -9.971326 -9.955232 -9.931160 -9.923627 -9.916886 -9.911368 -9.910277 -9.910008 -9.909422 -9.909084 -9.908111 -9.908093 -9.906659 -9.905321 -9.903384 -1.030812 -1.003944 -0.959158 -0.952382 -0.922924 -0.858948 -0.835479 -0.782121 -0.779614 -0.738353 -0.711873 -0.700275 -0.676348 -0.676153 -0.661545 -0.634745 -0.617122 -0.558803 -0.556390 -0.548920 -0.545193 -0.535774 -0.530280 -0.510365 -0.504377 -0.483983 -0.473000 -0.468193 -0.460473 -0.444685 -0.440081 -0.430871 -0.421835 -0.419684 -0.411438 -0.408774 -0.401119 -0.398232 -0.393708 -0.389811 -0.383957 -0.379404 -0.375921 -0.373183 -0.365311 -0.362301 -0.349150 -0.343263 -0.334588 -0.327188 -0.325757 -0.318406 -0.311816 -0.309005 -0.308060 -0.298341 -0.294620 -0.277900 -0.256335 -0.248271 -0.240228 -0.234620 -0.228252 -0.227970 -0.227182 -0.224768 -0.221125 -0.217489 -0.071631 -0.049515 -0.042967 -0.040482 -0.039788 -0.033985 -0.008103 0.039499 0.053151 0.069812 0.077764 0.086035 0.087816 0.091009 0.095153 0.098841 0.103902 0.107063 0.122648 0.127093 0.129497 0.131468 0.134980 0.137162 0.140158 0.145108 0.146732 0.150982 0.154075 0.155728 0.163524 0.166451 0.176724 0.180654 0.184620 0.191690 0.198630 0.208806 0.214957 0.220344 0.223210 0.228112 0.230989 0.233575 0.250636 0.255824 0.262136 0.265631 0.268291 0.271877 0.276312 0.280778 0.285724 0.290010 0.296514 0.299615 0.305446 0.309144 0.314695 0.319868 0.324113 0.331873 0.338400 0.342671 0.343666 0.348757 0.353353 0.355701 0.358657 0.365621 0.367757 0.369609 0.377412 0.381765 0.386829 0.389001 0.392829 0.396366 0.401170 0.402617 0.408257 0.410192 0.418706 0.423429 0.427172 0.430552 0.432703 0.439137 0.443636 0.445656 0.449208 0.460761 0.471947 0.476343 0.486799 0.494258 0.495938 0.498359 0.501851 0.510601 0.526341 0.529035 0.552605 0.571757 0.596258 0.600441 0.605357 0.611672 0.618014 0.624054 0.632337 0.640405 0.647750 0.654311 0.659109 0.675509 0.678922 0.713036 0.718907 0.723488 0.735000 0.749046 0.753924 0.777709 0.785451 0.797529 0.813952 0.817356 0.830864 0.836214 0.851039 0.863468 0.879267 0.882824 0.891052 0.901851 0.908679 0.912874 0.931727 0.934044 0.942736 0.958666 0.977581 0.982372 0.985050 0.995036 1.003262 1.015271 1.032053 1.038270 1.050790 1.072488 1.076022 1.098282 1.112518 1.125437 1.127686 1.156765 1.157216 1.161509 1.182311 1.183564 1.190666 1.246490 1.255344 1.280116 1.308151 1.325827 1.338873 1.377105 1.381163 1.389302 1.472213 1.490050 1.518394 1.672033 1.676521 1.710474 1.741541 1.769935 22.296982 22.303651 22.360251 22.387416 22.446455 22.519705 22.520835 22.551445 22.556779 22.581256 22.590002 22.596615 22.630382 22.651968 22.652899 22.670854 22.681427 22.773444 22.779733 31.460469 31.503642 41.491596 41.520256 41.531573 41.541148 41.559326 29.115238 29.116050 29.116961 29.117812 29.117489 22.044528 22.045167 15.957070 15.958904 15.957854 15.957777 15.958410 15.957955 15.954903 15.955371 15.955417 15.955071 15.956107 15.956275 15.955125 15.955971 15.955939 15.956198 15.955905 15.954796 15.954440 2.486658 2.400423 2.470972 2.800029 2.745521 2.089980 2.124193 1.506019 1.502181 1.594086 1.612160 1.633418 1.608299 1.607736 1.720973 1.689450 1.674297 1.751416 1.600433 1.428462 1.556436 1.478703 1.562920 1.597874 1.468880 1.588551 1.414497 1.110396 1.117734 1.680424 1.466815 1.659923 1.484332 1.408448 1.380775 1.548826 1.470071 1.743954 1.499970 1.752612 1.700855 1.431508 1.235622 1.232107 1.438152 1.615055 1.747246 1.822074 1.560388 1.255544 1.506257 1.283988 1.475251 1.580151 1.701916 1.579859 1.633530 2.286912 2.381350 2.261499 1.959726 2.215972 1.174307 1.185386 1.614548 1.257264 1.753971 2.386180 2.286539 1.541373 1.445747 1.419761 1.376712 2.121892 2.383008 2.266148 2.065954 1.520346 1.642465 1.407420 1.463681 1.511035 1.239678 1.331044 1.392498 1.573349 1.501579 1.581246 1.225890 1.194405 1.481019 1.233975 1.315442 1.626628 1.522116 1.482318 1.223272 1.259977 1.312951 1.265773 1.579189 1.672048 1.386903 1.753370 1.471143 1.834919 2.124391 1.175563 1.408176 1.434902 1.475898 1.317623 1.550135 1.460516 1.390064 1.423607 1.551956 1.367320 1.528403 1.455803 1.295790 1.639031 1.599775 1.974229 1.567181 1.596214 1.849056 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6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.13242 0.85924 0.95441 0.89398 1.19682 1.00519 1.21317 0.37463 0.20031 0.41435 1.13241 0.85929 0.95092 0.89357 0.99083 1.16309 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0.50520 0.23909 0.47018 0.15920 0.51195 0.24117 0.50892 0.24976 0.51505 0.26243 0.50848 0.25121 0.50900 0.19676 0.51589 0.25641 0.48889 0.17893 0.46631 0.15189 0.51570 0.25012 0.51196 0.21961 0.51528 0.24759 0.51603 0.25660 0.51579 0.25454 0.51596 0.25672 0.51588 0.25676 0.51586 0.25493 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.244522 -0.276504 -0.278753 -0.275628 -0.321490 -0.414013 -0.608617 -0.126774 -0.547148 0.154340 0.302132 -0.429457 0.294273 0.421677 -0.476414 0.469445 -0.368179 -0.404617 -0.384414 -0.371850 -0.234006 -0.218191 -0.243769 -0.225812 -0.228567 -0.233111 0.283640 0.292409 0.255711 0.370615 0.246875 0.241313 0.222517 0.240314 0.294239 0.227698 0.332179 0.381798 0.234175 0.268426 0.237130 0.227372 0.229670 0.227322 0.227359 0.229209 0.00000 -3.11613247e-02 8.92539464e-01 7.47457261e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0792 2.2686 1.8998 2.9601 -139.6775 -147.0736 -142.4200 15.0134 5.3317 -2.7841 3.3795 -4.0166 0.6371 15.0134 5.3317 -2.7841 62.5459 89.8023 21.4653 -33.3116 -27.0087 36.1565 -23.8563 25.1001 13.3290 -1.0229 -6775.1534 -7213.0572 -1456.4282 -1516.6044 74.4835 -977.4869 -59.8032 222.5099 56.4922 -2295.4656 -1326.0406 -1395.2165 -40.7587 166.7910 -448.0763 0 -1220.1627348 5.707E-9 1.799E-5 2.512589,-2.9862482,0.4736591,11.1620661,3.9640081,-2.0698845 C01 [X(C19H20N2O5)] -0.0311613 0.8925395 0.7474573 @ 0.000006826 -0.000036422 -0.000040970 0.000002514 0.000003247 0.000042937 -0.000005710 0.000022584 -0.000003390 0.000042364 -0.000013764 -0.000013989 0.000021758 0.000005465 0.000004685 0.000011734 0.000016006 0.000007313 -0.000000345 0.000033810 -0.000002246 -0.000042601 0.000036216 0.000080250 -0.000010931 -0.000036035 -0.000066310 0.000017615 -0.000061840 -0.000035121 -0.000047718 0.000048511 0.000024443 -0.000001954 -0.000005036 0.000031677 -0.000030779 0.000012913 -0.000025164 -0.000002523 -0.000015126 0.000004287 0.000006051 -0.000001481 -0.000038729 -0.000009351 -0.000015726 -0.000001383 0.000000144 0.000004040 -0.000001542 0.000001879 0.000000634 -0.000001949 0.000001283 0.000016561 -0.000012912 0.000007107 0.000003970 0.000019417 0.000000283 0.000004722 0.000000691 0.000004157 -0.000000732 0.000011550 -0.000005374 0.000000778 0.000004188 -0.000007452 0.000003532 0.000011228 0.000009297 0.000005885 -0.000006022 -0.000003717 -0.000012044 -0.000001592 0.000013959 -0.000001293 -0.000010718 -0.000000009 0.000000896 0.000003582 0.000009518 0.000000129 0.000003085 0.000002872 -0.000008269 -0.000017078 0.000009365 -0.000004032 0.000000493 0.000007316 0.000003324 -0.000007488 -0.000010783 0.000003282 0.000005147 -0.000011680 0.000003939 0.000004266 0.000007610 -0.000012948 0.000014871 0.000007159 -0.000001682 0.000007348 0.000009072 -0.000006497 -0.000008933 -0.000000420 -0.000004229 0.000000491 -0.000004739 -0.000001028 -0.000004221 -0.000001440 0.000001424 -0.000002664 -0.000003473 0.000004376 0.000002080 0.000002426 0.000002639 0.000005827 -0.000000583 0.000004246 0.000004270 -0.000001679 -0.000002409 -0.000000605 0.000000741 0.000000268 0.000004664 0.000000213 -0.000002804 0.000004237 336.21369999999973 AuxInfo=1/0/N:23,26,21,22,24,25,17,18,19,20,9,12,15,14,16,8,11,10,13,7,6,4,3,5,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,17.3,18.3,19.3,22.1,23.1,24.1/rA:46OOO1O1O1NNCCC3C3CC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s3s7s8;s1s4s9;s1;s2s5s6;s12;s2;s15;s14;s14;s16;s16;s17;s18;s21s22;s19;s20;s24s25;s8;s9;s9;s6;s12;s12;s15;s15;s17;s18;s7;s7;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000294655 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C19H20N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 336.21369999999973 0 1 AuxInfo=1/0/N:23,26,21,22,24,25,17,18,19,20,9,12,15,14,16,8,11,10,13,7,6,4,3,5,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,17.3,18.3,19.3,22.1,23.1,24.1/rA:46OOO1O1O1NNCCC3C3CC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s3s7s8;s1s4s9;s1;s2s5s6;s12;s2;s15;s14;s14;s16;s16;s17;s18;s21s22;s19;s20;s24s25;s8;s9;s9;s6;s12;s12;s15;s15;s17;s18;s7;s7;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18108.inp" -scrdir="/scratch/" chk=000294655-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000294655 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 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000136 0.000047 0.087523 0.025547 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.537712e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2226.3238747610 300 704 300 94 94 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 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.21369999999973 AuxInfo=1/0/N:23,26,21,22,24,25,17,18,19,20,9,12,15,14,16,8,11,10,13,7,6,4,3,5,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,17.3,18.3,19.3,22.1,23.1,24.1/rA:46OOO1O1O1NNCCC3C3CC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s3s7s8;s1s4s9;s1;s2s5s6;s12;s2;s15;s14;s14;s16;s16;s17;s18;s21s22;s19;s20;s24s25;s8;s9;s9;s6;s12;s12;s15;s15;s17;s18;s7;s7;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.915763 0.000000 5.837657 4.546695 0.000000 2.325273 6.420741 4.709353 0.000000 3.913170 2.365276 4.888755 4.759917 0.000000 4.497056 2.274252 2.642777 4.424991 2.340065 0.000000 4.687534 5.915941 2.334528 2.861888 5.267610 3.666986 0.000000 3.574562 3.653897 2.461944 3.022923 2.855498 1.457284 2.465251 0.000000 2.396685 4.410472 3.579660 2.468624 3.205454 2.510203 3.043766 1.575087 0.000000 4.696572 4.632921 1.271054 3.444684 4.334874 2.416864 1.368477 1.555061 2.602032 0.000000 1.380578 5.575576 4.616004 1.261956 3.861738 3.748451 3.309421 2.544486 1.516008 3.421434 0.000000 1.494266 7.120510 7.004459 2.773111 4.924779 5.767252 5.546558 4.757846 3.781215 5.788911 2.453924 0.000000 4.583558 1.402367 3.980736 5.052565 1.267172 1.369618 4.867019 2.459581 3.164504 3.709955 4.212614 5.768977 0.000000 2.488525 6.992440 7.236762 3.311708 4.674679 5.846545 5.870121 4.931205 4.390597 6.039899 3.172739 1.521701 5.665841 0.000000 6.545674 1.503231 6.039083 7.412888 2.789265 3.652089 7.276205 4.910865 5.474183 6.045886 6.484553 7.627807 2.457648 7.371943 0.000000 6.686118 2.495960 6.810796 7.903389 3.455649 4.387524 7.994816 5.589283 5.773723 6.785074 6.821700 7.824209 3.268671 7.775444 1.513694 0.000000 2.859540 5.925180 6.855721 3.816542 3.585451 5.115525 5.900448 4.484354 4.240520 5.775478 3.428756 2.567014 4.686233 1.417489 6.165979 6.671333 0.000000 3.772798 8.232922 8.228068 4.104395 5.930916 7.056467 6.651075 6.061989 5.637737 7.008914 4.310926 2.529741 6.915870 1.416743 8.592577 9.078347 2.448564 0.000000 7.883149 3.360251 7.471453 9.057517 4.782422 5.304500 8.906316 6.603630 6.790442 7.635924 7.964661 9.091599 4.381171 9.136041 2.544329 1.417978 8.068477 10.459913 0.000000 5.935434 3.337589 7.250706 7.498212 3.340950 4.709553 8.070679 5.642572 5.473955 6.998365 6.332199 6.989943 3.575532 7.031844 2.546424 1.419455 6.022282 8.352679 2.446744 0.000000 4.260452 6.350427 7.550782 4.899017 4.154168 5.816670 6.704621 5.326037 5.401670 6.550309 4.682559 3.857760 5.256766 2.450124 6.428167 7.115380 1.413750 2.819335 8.532382 6.594352 0.000000 4.922802 8.545343 8.822482 5.134788 6.292298 7.584081 7.382785 6.714238 6.559996 7.667302 5.367616 3.836373 7.316638 2.455772 8.782015 9.407226 2.831135 1.412545 10.819266 8.770649 2.444321 0.000000 5.121914 7.700261 8.515956 5.476083 5.535217 7.039491 7.409702 6.396565 6.462896 7.463923 5.524879 4.358971 6.591025 2.838096 7.800981 8.520357 2.455534 2.448369 9.937097 7.986602 1.413820 1.414353 0.000000 8.371089 4.599849 8.438984 9.758837 5.739317 6.309972 9.783634 7.511428 7.444828 8.562184 8.591107 9.576078 5.449674 9.766859 3.844962 2.458481 8.796130 11.119915 1.412666 2.828145 9.365533 11.571937 10.767566 0.000000 6.567142 4.581526 8.242789 8.329750 4.605138 5.816886 9.027903 6.680293 6.265099 7.997165 7.101814 7.607005 4.823706 7.831645 3.844430 2.456491 6.964677 9.163518 2.823463 1.412405 7.639676 9.681829 8.996914 2.448117 0.000000 7.782968 5.102325 8.792983 9.430226 5.668052 6.533974 9.841025 7.547078 7.212073 8.727524 8.205062 8.905721 5.635556 9.183478 4.354044 2.840352 8.311980 10.533059 2.447909 2.450777 8.972912 11.057461 10.346966 1.414497 1.415047 0.000000 3.473217 3.960833 3.162816 2.802872 2.717048 2.102744 2.744174 1.108494 2.187532 2.180076 2.539988 4.390164 2.679865 4.254012 5.050419 5.890256 3.721634 5.276106 7.038180 5.897381 4.403720 5.784380 5.408820 8.017895 7.035794 8.018690 0.000000 2.392215 3.940097 4.265015 3.315521 2.664590 2.548106 4.100283 2.193419 1.099341 3.465810 2.138018 3.861718 2.767516 4.458481 4.805294 4.902547 4.129136 5.821228 5.936276 4.464318 5.312241 6.714385 6.502648 6.503472 5.192244 6.178016 2.739044 0.000000 3.072214 4.992997 3.462488 2.884185 4.163065 3.040958 2.964552 2.212717 1.105411 2.642978 2.157925 4.439145 3.912380 5.266837 6.149167 6.328569 5.274261 6.463004 7.184000 6.068186 6.472105 7.476758 7.483955 7.736951 6.711585 7.522993 3.049941 1.790697 0.000000 5.409654 2.443239 2.131023 5.125604 3.259050 1.028208 3.794579 2.123807 3.231384 2.430192 4.553016 6.707130 2.104136 6.827347 3.942088 4.694310 6.121173 8.007070 5.383955 5.240113 6.775255 8.521793 7.970733 6.418605 6.296865 6.823655 2.865551 3.359906 3.482840 0.000000 2.042919 7.600107 7.851143 3.769734 5.404638 6.443401 6.503652 5.567839 4.435792 6.674374 3.278948 1.103020 6.316787 2.190116 7.962866 7.970597 3.121744 3.052883 9.203762 6.976169 4.373993 4.325094 4.863895 9.541607 7.413676 8.727393 5.294510 4.299752 5.019492 7.395830 0.000000 2.131207 7.854084 7.106880 2.501843 5.752549 6.265273 5.358581 5.080067 4.108422 5.854539 2.631435 1.104519 6.471695 2.180403 8.495963 8.740961 3.414729 2.707404 9.979758 7.963799 4.588498 4.095118 4.866426 10.475998 8.575185 9.834809 4.738384 4.430087 4.585214 7.133676 1.807960 0.000000 7.573918 2.050619 6.423156 8.283539 3.744684 4.296498 7.880678 5.633842 6.371303 6.603571 7.424123 8.646843 3.260672 8.322930 1.101302 2.178861 7.078185 9.494017 2.687206 3.439407 7.209179 9.591781 8.538033 4.084827 4.613268 4.872592 5.763256 5.784711 7.002202 4.377745 9.022802 9.491552 0.000000 6.204898 2.119358 6.357748 7.138662 2.396379 3.871039 7.304655 4.918054 5.469526 6.181857 6.254756 7.122495 2.539506 6.689232 1.103567 2.178362 5.398084 7.837153 3.411114 2.720633 5.509211 7.913327 6.860686 4.594692 4.106155 4.872793 4.824700 4.815746 6.296324 4.369204 7.458668 8.034871 1.812637 0.000000 2.515432 4.961862 6.263323 3.781784 2.598123 4.271119 5.604027 3.830529 3.547406 5.264086 3.078484 2.797835 3.735786 2.189425 5.203837 5.633002 1.095719 3.447207 7.016814 4.983801 2.173502 3.926693 3.442773 7.732032 5.946164 7.270333 3.236698 3.242942 4.610849 5.295715 3.271837 3.751257 6.167456 4.514363 0.000000 4.125510 9.095328 8.717116 4.275789 6.814542 7.760442 6.934810 6.649545 6.086898 7.463040 4.641288 2.723774 7.742568 2.181831 9.528301 9.956967 3.443744 1.097475 11.314567 9.186299 3.916680 2.175962 3.440630 11.918411 9.918386 11.279919 5.943662 6.354689 6.779909 8.682939 3.140858 2.507123 10.453461 8.821749 4.357178 0.000000 5.627932 6.683083 2.575689 3.679711 6.227156 4.473499 1.019692 3.407649 3.991205 2.059701 4.248052 6.429438 5.736889 6.773864 8.093361 8.834951 6.863692 7.459785 9.672865 8.981863 7.622072 8.172528 8.249787 10.555923 9.925063 10.674245 3.703994 5.044533 3.744588 4.419912 7.388866 6.132972 8.626213 8.176925 6.609462 7.667663 0.000000 3.961990 6.233638 3.251460 1.906570 5.185722 4.000355 1.033232 2.598433 2.810423 2.091674 2.605387 4.657104 5.032505 5.013957 7.486227 8.153648 5.217702 5.732618 9.168519 8.063297 6.084008 6.540351 6.700392 9.998480 8.994016 9.920523 2.636509 3.895255 2.880044 4.361438 5.642992 4.384520 8.187422 7.391468 5.044361 5.949978 1.787091 0.000000 8.591324 3.437052 7.441966 9.551182 5.273284 5.495859 9.096178 6.891187 7.283565 7.770662 8.530000 9.826872 4.679635 9.815730 2.746601 2.178648 8.708285 11.116424 1.097028 3.440452 9.094011 11.419332 10.485779 2.178283 3.920489 3.441660 7.336676 6.537290 7.644079 5.396569 10.027322 10.676837 2.461124 3.728868 7.675654 11.992279 9.793110 9.463559 0.000000 5.094876 3.385238 7.030783 6.728216 2.636971 4.416992 7.574580 5.144514 4.927161 6.607048 5.587747 6.041898 3.229765 5.991275 2.740763 2.173989 4.959656 7.289655 3.435954 1.095915 5.532779 7.687747 6.916717 3.923980 2.184724 3.447571 5.244580 3.933467 5.661889 5.125889 6.043422 7.049531 3.765836 2.519299 3.943861 8.141974 8.533177 7.455309 4.340067 0.000000 4.887048 5.814639 7.544734 5.562996 3.806878 5.635619 7.022828 5.407656 5.684328 6.676943 5.234403 4.735115 4.893630 3.438262 5.733379 6.516582 2.170661 3.914780 7.921148 6.122811 1.095520 3.439787 2.181232 8.827315 7.255074 8.537441 4.501975 5.493699 6.786239 6.551950 5.215981 5.533268 6.427698 4.742332 2.488120 5.012068 7.944241 6.537896 8.424129 5.107822 0.000000 5.891986 9.591164 9.694342 5.929978 7.364784 8.597090 8.144166 7.680521 7.548187 8.535051 6.297524 4.704960 8.368821 3.446087 9.827514 10.480976 3.926871 2.176083 11.895241 9.848616 3.439592 1.095766 2.181375 12.654277 10.751133 12.132358 6.730639 7.758604 8.426178 9.511760 5.143820 4.796113 10.608704 8.939233 5.022408 2.500817 8.865083 7.280325 12.483880 8.762953 4.349277 0.000000 6.186768 8.221290 9.196329 6.451898 6.190518 7.731142 8.190064 7.183954 7.398913 8.210496 6.536065 5.454655 7.218362 3.933838 8.225133 9.031678 3.447986 3.442105 10.436895 8.580072 2.181669 2.181395 1.095744 11.320855 9.634047 10.960301 6.152259 7.431617 8.438791 8.622098 5.937620 5.941410 8.864403 7.228709 4.345328 4.345960 8.994200 7.537106 10.930762 7.533380 2.516814 2.515472 0.000000 9.375273 5.416239 9.096773 10.708413 6.758439 7.138193 10.577649 8.381894 8.343167 9.330175 9.549224 10.612243 6.368058 10.839865 4.721106 3.449633 9.879273 12.199955 2.178100 3.923892 10.447150 12.660513 11.850747 1.095750 3.441928 2.180217 8.945657 7.434847 8.550462 7.129302 10.572727 11.489941 4.780322 5.541636 8.810641 12.988586 11.298792 10.854996 2.507638 5.019721 9.893184 13.743781 12.392761 0.000000 6.328151 5.389592 8.772565 8.293094 4.984957 6.351987 9.309038 7.023021 6.394927 8.393663 7.049278 7.248347 5.398382 7.551740 4.721206 3.447712 6.807827 8.853007 3.919264 2.176344 7.551989 9.431740 8.848819 3.441437 1.095805 2.180038 7.333765 5.296191 6.841818 6.934884 6.907346 8.228966 5.569921 4.813428 5.852694 9.547308 10.234148 9.163443 5.016290 2.516210 7.278792 10.478423 9.529954 4.348015 0.000000 8.427656 6.163985 9.674015 10.172201 6.650869 7.487647 10.671879 8.438681 7.971939 9.598486 8.926051 9.519398 6.649280 9.892976 5.449998 3.936305 9.104487 11.237150 3.441337 3.443861 9.816180 11.815846 11.165566 2.180579 2.181829 1.095955 8.947018 6.924523 8.204519 7.768801 9.239467 10.435170 5.948434 5.948655 8.082557 11.933159 11.494613 10.727321 4.347232 4.354524 9.430634 12.880935 11.803161 2.512018 2.512652 0.000000 C19H20N2O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.21369999999973 AuxInfo=1/0/N:23,26,21,22,24,25,17,18,19,20,9,12,15,14,16,8,11,10,13,7,6,4,3,5,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,17.3,18.3,19.3,22.1,23.1,24.1/rA:46OOO1O1O1NNCCC3C3CC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s3s7s8;s1s4s9;s1;s2s5s6;s12;s2;s15;s14;s14;s16;s16;s17;s18;s21s22;s19;s20;s24s25;s8;s9;s9;s6;s12;s12;s15;s15;s17;s18;s7;s7;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2386677 0.1130010 0.0908586 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= 19306 NPrTT= 99396 LenC2= 15753 LenP2D= 47739. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 1.06D-03 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 287 287 287 287 287 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1219.67170596802 -1219.48812332360 0.183582644420 -1219.97814541525 -0.490022091655 -1220.02425432000 -0.046108904744 -1220.15031194385 -0.126057623854 -1220.16105346334 -0.010741519491 -1220.16238717893 -0.001333715592 -1220.16256697524 -0.000179796306 -1220.16260281762 -0.000035842375 -1220.16271250107 -0.000109683453 -1220.16271681695 -0.000004315881 -1220.16271394818 0.000002868765 -1220.16271893599 -0.000004987804 -1220.16271910008 -0.000000164090 -1220.16271910298 -0.000000002903 -1220.16271910311 -0.000000000135 -1220.16271910321 -0.000000000097 -1220.16271910323 -0.000000000021 -1220.16271910 18 1.214316549841e+03 -7.302026510510e+03 2.641223366805e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 292738 IEndB= 292738 NGot= 939524096 MDV= 939338299 LenX= 939338299 LenY= 939247858 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523332 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 141 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.94D-14 1.00D-09 XBig12= 4.47D+02 6.51D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.94D-14 1.00D-09 XBig12= 1.83D+02 3.86D+00. 138 vectors produced by pass 2 Test12= 1.94D-14 1.00D-09 XBig12= 4.59D-01 6.44D-02. 138 vectors produced by pass 3 Test12= 1.94D-14 1.00D-09 XBig12= 2.50D-04 1.63D-03. 109 vectors produced by pass 4 Test12= 1.94D-14 1.00D-09 XBig12= 4.89D-08 1.59D-05. 12 vectors produced by pass 5 Test12= 1.94D-14 1.00D-09 XBig12= 3.43D-12 1.48D-07. 3 vectors produced by pass 6 Test12= 1.94D-14 1.00D-09 XBig12= 1.38D-15 2.77D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 676 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 226.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 277.915 11.474 202.717 0.377 -6.155 198.142 495.236 43.643 343.634 -8.587 -26.713 378.037 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6691.300S 2018-04-17T10:52:25.000+02:00 -18.82636 -18.79706 -18.78471 -18.74706 -18.74688 -14.02866 -14.02242 -10.05199 -10.04480 -10.01628 -9.97164 -9.97132 -9.95523 -9.93117 -9.92361 -9.91688 -9.91136 -9.91027 -9.91001 -9.90942 -9.90908 -9.90811 -9.90808 -9.90665 -9.90532 -9.90337 -1.03082 -1.00394 -0.95916 -0.95239 -0.92293 -0.85895 -0.83548 -0.78212 -0.77961 -0.73836 -0.71187 -0.70027 -0.67634 -0.67615 -0.66154 -0.63474 -0.61712 -0.55880 -0.55639 -0.54892 -0.54519 -0.53577 -0.53028 -0.51036 -0.50438 -0.48398 -0.47301 -0.46820 -0.46047 -0.44469 -0.44009 -0.43087 -0.42183 -0.41968 -0.41144 -0.40877 -0.40111 -0.39823 -0.39371 -0.38981 -0.38396 -0.37940 -0.37592 -0.37317 -0.36531 -0.36230 -0.34915 -0.34327 -0.33459 -0.32718 -0.32575 -0.31840 -0.31182 -0.30900 -0.30806 -0.29834 -0.29462 -0.27790 -0.25634 -0.24827 -0.24023 -0.23463 -0.22825 -0.22796 -0.22718 -0.22476 -0.22112 -0.21750 -0.07164 -0.04952 -0.04296 -0.04047 -0.03979 -0.03399 -0.00811 0.03949 0.05316 0.06981 0.07777 0.08604 0.08781 0.09101 0.09515 0.09884 0.10390 0.10706 0.12264 0.12709 0.12949 0.13146 0.13498 0.13716 0.14016 0.14511 0.14673 0.15099 0.15408 0.15571 0.16353 0.16645 0.17672 0.18066 0.18462 0.19168 0.19864 0.20880 0.21496 0.22034 0.22322 0.22809 0.23098 0.23359 0.25063 0.25583 0.26213 0.26563 0.26832 0.27189 0.27633 0.28080 0.28575 0.29002 0.29653 0.29963 0.30546 0.30911 0.31468 0.31989 0.32415 0.33189 0.33841 0.34266 0.34367 0.34878 0.35336 0.35568 0.35868 0.36561 0.36775 0.36961 0.37742 0.38178 0.38686 0.38900 0.39284 0.39634 0.40118 0.40264 0.40829 0.41021 0.41870 0.42342 0.42720 0.43056 0.43270 0.43917 0.44365 0.44566 0.44921 0.46076 0.47194 0.47635 0.48681 0.49424 0.49591 0.49836 0.50185 0.51059 0.52634 0.52904 0.55262 0.57175 0.59626 0.60045 0.60535 0.61166 0.61801 0.62402 0.63233 0.64040 0.64777 0.65423 0.65913 0.67550 0.67895 0.71305 0.71890 0.72349 0.73500 0.74904 0.75391 0.77770 0.78546 0.79752 0.81394 0.81737 0.83083 0.83621 0.85102 0.86347 0.87926 0.88282 0.89104 0.90185 0.90868 0.91287 0.93174 0.93404 0.94274 0.95866 0.97760 0.98237 0.98507 0.99505 1.00325 1.01531 1.03210 1.03829 1.05079 1.07248 1.07603 1.09832 1.11254 1.12545 1.12770 1.15677 1.15722 1.16150 1.18231 1.18358 1.19067 1.24649 1.25535 1.28013 1.30815 1.32582 1.33888 1.37711 1.38117 1.38930 1.47222 1.49004 1.51840 1.67202 1.67652 1.71047 1.74154 1.76994 22.29699 22.30366 22.36025 22.38741 22.44645 22.51971 22.52084 22.55145 22.55679 22.58126 22.59001 22.59662 22.63038 22.65198 22.65290 22.67086 22.68144 22.77345 22.77974 31.46047 31.50365 41.49159 41.52025 41.53157 41.54114 41.55932 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.244511 -0.276521 -0.278730 -0.275609 -0.321442 -0.413971 -0.608615 -0.126905 -0.546957 0.154337 0.302012 -0.429544 0.294259 0.421898 -0.476256 0.469401 -0.368220 -0.404610 -0.384486 -0.372010 -0.234118 -0.218127 -0.243801 -0.225794 -0.228570 -0.233117 0.283646 0.292414 0.255697 0.370583 0.246893 0.241313 0.222500 0.240269 0.294180 0.227661 0.332184 0.381795 0.234232 0.268527 0.237160 0.227357 0.229679 0.227324 0.227377 0.229216 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O O N N C C C C C C C C C C C C C C C C C C C -0.244511 -0.276521 -0.278730 -0.275609 -0.321442 -0.043389 0.105364 0.156741 0.001155 0.154337 0.302012 0.058661 0.294259 0.421898 -0.013488 0.469401 -0.074040 -0.176949 -0.150254 -0.103483 0.003042 0.009230 -0.014122 0.001530 -0.001193 -0.003901 0.00000 -6.00021384e-01 -7.01290820e-01 7.10192073e-01 2.77915136e+02 1.14738847e+01 2.02716930e+02 3.77301032e-01 -6.15494881e+00 1.98142314e+02 -7.1061 -4.6678 -0.6780 -0.0001 0.0004 0.0007 8.3336 17.2047 20.6092 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.4605 17.1374 20.5271 25.1584 32.8272 37.9968 49.9295 63.2441 84.3430 94.0111 111.4828 128.7389 150.5188 159.2554 194.4166 207.5034 228.3234 246.3776 258.6027 299.1059 301.1575 315.3797 346.0184 386.1770 398.3791 402.2309 404.0985 431.5043 463.1573 481.5666 541.4198 550.6188 573.3376 597.5484 608.1528 614.2882 617.5135 643.2594 655.0603 692.5769 700.1311 702.2802 705.1983 709.4816 722.2752 740.5564 758.0597 785.4010 796.0398 808.0646 815.7012 847.9405 858.2669 860.7154 875.8817 918.2558 934.5451 946.9259 959.9177 979.3150 982.5168 983.3583 987.9096 989.8122 993.3420 1000.0336 1001.8825 1017.9226 1023.6189 1026.4807 1026.9353 1089.3945 1090.7920 1106.8373 1131.2502 1171.8224 1173.1701 1173.3801 1188.5120 1191.6557 1203.5408 1205.9170 1210.3682 1221.4135 1238.8207 1242.3556 1268.6355 1306.1120 1319.6189 1329.7109 1346.2963 1347.5111 1350.5682 1385.1877 1385.6402 1387.4971 1436.8544 1437.7570 1442.3775 1447.4665 1458.3131 1467.9120 1484.4397 1484.8257 1584.1483 1594.3688 1595.4394 1614.2374 1614.8188 1624.7646 1635.4822 1650.2279 2988.8553 3020.5474 3026.3892 3035.8329 3088.0659 3109.8684 3115.3753 3120.1273 3120.7085 3127.1355 3129.7625 3139.3354 3141.1717 3150.1383 3151.9860 3164.1978 3166.0081 3323.4107 3463.4195 3613.5045 5.6654 5.4403 6.2698 5.5760 3.9795 4.1097 7.7139 5.3875 6.0242 8.4168 8.8097 5.1125 5.6214 5.4968 6.5384 4.2686 5.9054 5.0704 5.1146 6.5748 3.0349 3.8889 2.8116 4.2549 3.3453 2.8554 2.8190 3.4446 3.0846 3.8910 3.2989 3.6049 5.0112 3.0871 2.6094 5.8312 6.1704 2.6497 4.1852 2.2930 2.1971 2.6730 2.3262 3.2706 2.5783 1.4911 2.2303 3.1412 4.1073 1.0816 3.4755 4.9794 1.2515 1.2662 4.4225 1.3899 1.5000 4.6994 2.7718 2.1698 1.4849 1.4542 4.8907 4.6158 3.6783 1.3376 1.4527 2.9479 2.2595 2.1896 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