Gaussian 09 GINC-KIMIK2033 CBGUSER 000239006 EM64L-G09RevD.01 10-Jan-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 206.1332999999999 0 1 AuxInfo=1/0/N:16,15,14,11,12,9,10,5,8,6,7,13,4,2,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,14.1,15.1/rA:31OO1O1NCC3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s5;s2s4s5;s4;s6;s6;s9;s10;s1s3s8;s11s12;s1;s15;s5;s5;s8;s8;s4;s9;s10;s11;s12;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6605.inp" -scrdir="/scratch/" chk=000239006.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 000239006 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 16 16 16 14 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 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 4 4 4 5 5 5 5 6 6 8 8 8 9 9 10 10 11 11 12 12 14 15 15 15 16 16 16 13 15 7 13 7 8 21 6 7 17 18 9 10 13 19 20 11 22 12 23 14 24 14 25 26 16 27 28 29 30 31 1.3739 1.4654 1.2169 1.2049 1.4051 1.472 1.0224 1.5016 1.5189 1.1165 1.1107 1.4041 1.4021 1.521 1.1261 1.1174 1.3964 1.0903 1.3983 1.0881 1.3993 1.0895 1.3979 1.0893 1.0883 1.5134 1.1049 1.105 1.0962 1.1004 1.0996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 7 7 8 6 6 6 7 7 17 5 5 9 2 2 4 4 4 4 13 13 19 6 6 11 6 6 12 9 9 14 10 10 14 1 1 3 11 11 12 1 1 1 16 16 27 15 15 15 29 29 30 1 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 15 8 21 21 7 17 18 17 18 18 9 10 10 4 5 5 13 19 20 19 20 20 11 22 22 12 23 23 14 24 24 14 25 25 3 8 8 12 26 26 16 27 28 27 28 28 29 30 31 30 31 31 118.2539 119.4231 120.6182 115.0232 112.0452 109.996 112.0008 108.0872 109.8626 104.5137 119.6927 120.4597 119.8475 121.3199 123.6629 114.8879 112.4901 110.1925 109.5382 108.8456 109.0178 106.5742 119.9498 119.9737 120.0765 119.8833 120.3834 119.7322 120.2098 119.8069 119.9828 120.268 119.7599 119.972 122.8251 109.2718 127.8627 119.8414 120.0612 120.0968 108.9065 108.8001 100.9553 112.9779 113.4107 111.0124 111.5064 111.4495 111.4559 107.7653 107.4516 106.9815 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 13 13 13 8 8 21 21 7 7 7 21 21 21 7 7 17 17 18 18 6 6 17 17 18 18 5 5 10 10 5 5 9 9 4 4 19 19 20 20 6 6 22 22 6 6 23 23 9 9 24 24 10 10 25 25 1 1 1 27 27 27 28 28 28 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 15 13 13 15 15 15 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 13 13 13 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 3 8 16 27 28 2 5 2 5 13 19 20 13 19 20 9 10 9 10 9 10 2 4 2 4 2 4 11 22 11 22 12 23 12 23 1 3 1 3 1 3 14 24 14 24 14 25 14 25 12 26 12 26 11 26 11 26 29 30 31 29 30 31 29 30 31 -7.4543 174.6929 -83.7429 39.7953 156.6485 -12.8438 171.1437 -166.752 17.2356 -107.2332 14.4194 131.3571 48.0774 169.73 -73.3323 -66.3587 113.487 53.8929 -126.2615 169.6567 -10.4977 122.2448 -61.8482 0.8882 176.7953 -112.5839 63.3231 179.8562 -0.1814 0.0096 179.972 -179.9104 0.4595 -0.065 -179.6951 -35.1199 147.1656 -157.5357 24.7499 86.5861 -91.1283 -0.0179 179.7181 -179.9803 -0.2443 0.1292 -179.7926 179.7617 -0.1601 0.0815 179.797 -179.654 0.0615 -0.1374 -179.8528 179.7843 0.0688 -169.5411 -49.0655 70.3788 69.446 -170.0785 -50.6341 -57.9986 62.477 -178.0786 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 159 186 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 31 31 31 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= 8001 NPrTT= 40851 LenC2= 7466 LenP2D= 24787. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 9.74D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00061 0.00153 0.00391 0.00561 0.00658 0.00753 0.01080 0.01549 0.01958 0.02061 0.02082 0.02093 0.02106 0.02109 0.02114 0.02121 0.02141 0.02286 0.03888 0.04339 0.04622 0.05054 0.05176 0.05535 0.05624 0.05833 0.06128 0.06484 0.10317 0.10586 0.11635 0.13206 0.13636 0.13830 0.15244 0.15935 0.15997 0.15998 0.16000 0.16001 0.16017 0.16046 0.16145 0.21334 0.21590 0.22002 0.22032 0.22280 0.23481 0.23685 0.24443 0.24965 0.25130 0.25329 0.27173 0.28795 0.30980 0.31173 0.31625 0.31923 0.32123 0.32456 0.32844 0.33151 0.33178 0.33695 0.33764 0.34158 0.34430 0.34806 0.34884 0.34943 0.35048 0.35239 0.36210 0.36336 0.41596 0.41706 0.43497 0.44111 0.45298 0.45868 0.45896 0.49269 0.49748 0.87115 0.99884 RFO step: Lambda=-1.10936461D-08. 1 2 0.00102123 0.00000093 0.00000029 0.00000011 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 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 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 2.63761 2.83248 2.40047 2.36185 2.60087 2.76379 1.93368 2.86944 2.92410 2.08919 2.08944 2.68389 2.68363 2.87610 2.09253 2.09397 2.67067 2.07318 2.67082 2.07317 2.67315 2.07095 2.67296 2.07092 2.07067 2.89149 2.08606 2.08124 2.08957 2.08547 2.08399 2.04121 2.10315 2.11876 2.06127 2.03607 1.93909 1.93844 1.84309 1.84413 1.85083 2.10808 2.10844 2.06652 2.13169 2.11428 2.03722 1.97705 1.93380 1.93718 1.88935 1.88589 1.83414 2.11012 2.08260 2.09045 2.10989 2.08323 2.09004 2.09647 2.09174 2.09495 2.09673 2.09165 2.09479 2.16430 1.95030 2.16853 2.08665 2.09833 2.09818 1.92846 1.88783 1.80620 1.94769 1.96056 1.92690 1.91210 1.93696 1.93525 1.88841 1.88651 1.90332 -0.02632 3.12568 -1.51710 0.61954 2.66384 -0.00310 3.13864 3.13951 -0.00193 -3.10685 -0.97967 1.05118 0.03376 2.16094 -2.09140 -1.55376 1.56958 0.55956 -2.60028 2.61524 -0.54461 3.12691 -0.01484 0.96360 -2.17814 -0.99300 2.14844 3.12402 -0.02471 0.00025 3.13470 -3.12394 0.02504 -0.00017 -3.13438 -0.03776 3.11427 -2.18960 0.96243 2.11587 -1.01529 -0.00064 3.13368 -3.13506 -0.00074 0.00048 -3.13433 3.13467 -0.00015 0.00094 3.13477 -3.13337 0.00046 -0.00086 -3.13469 3.13394 0.00011 -3.06480 -0.98060 1.13759 1.11721 -3.08178 -0.96358 -1.05758 1.02662 -3.13837 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00000 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0.00009 -0.00006 -0.00004 0.00003 0.00004 0.00005 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00010 0.00003 0.00002 -0.00001 0.00004 0.00001 0.00005 0.00002 -0.00002 0.00000 -0.00001 -0.00003 0.00007 0.00008 -0.00065 -0.00070 -0.00066 0.00021 0.00033 0.00057 0.00069 0.00040 0.00038 0.00035 0.00004 0.00002 -0.00001 0.00023 0.00022 0.00024 0.00023 0.00024 0.00023 -0.00141 -0.00153 -0.00145 -0.00157 -0.00143 -0.00155 0.00002 -0.00004 0.00003 -0.00003 0.00000 0.00007 -0.00001 0.00006 0.00014 0.00015 0.00020 0.00021 0.00018 0.00019 -0.00003 -0.00001 0.00003 0.00006 -0.00002 0.00002 -0.00009 -0.00004 0.00000 0.00003 -0.00002 0.00001 0.00002 -0.00001 -0.00002 -0.00005 -0.00005 -0.00001 -0.00005 -0.00002 0.00002 -0.00002 -0.00006 -0.00002 -0.00006 2.63763 2.83246 2.40047 2.36185 2.60087 2.76382 1.93367 2.86942 2.92405 2.08917 2.08947 2.68388 2.68362 2.87604 2.09256 2.09398 2.67065 2.07317 2.67081 2.07317 2.67313 2.07095 2.67294 2.07091 2.07067 2.89146 2.08605 2.08125 2.08956 2.08546 2.08400 2.04125 2.10306 2.11891 2.06121 2.03603 1.93915 1.93843 1.84308 1.84415 1.85080 2.10808 2.10844 2.06652 2.13162 2.11426 2.03731 1.97699 1.93376 1.93721 1.88939 1.88594 1.83412 2.11011 2.08261 2.09045 2.10989 2.08323 2.09005 2.09648 2.09174 2.09495 2.09673 2.09165 2.09479 2.16432 1.95029 2.16853 2.08665 2.09833 2.09818 1.92836 1.88785 1.80622 1.94768 1.96060 1.92691 1.91214 1.93698 1.93523 1.88840 1.88650 1.90329 -0.02625 3.12576 -1.51775 0.61884 2.66318 -0.00290 3.13897 3.14008 -0.00124 -3.10645 -0.97929 1.05152 0.03381 2.16096 -2.09141 -1.55353 1.56980 0.55980 -2.60005 2.61548 -0.54438 3.12549 -0.01637 0.96214 -2.17972 -0.99443 2.14689 3.12404 -0.02476 0.00028 3.13467 -3.12393 0.02510 -0.00018 -3.13433 -0.03762 3.11441 -2.18939 0.96264 2.11605 -1.01510 -0.00067 3.13368 -3.13503 -0.00068 0.00046 -3.13431 3.13458 -0.00019 0.00094 3.13480 -3.13339 0.00047 -0.00084 -3.13470 3.13392 0.00006 -3.06485 -0.98062 1.13754 1.11719 -3.08176 -0.96360 -1.05764 1.02660 -3.13843 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000006 0.003069 0.001021 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.132374e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 3 4 4 4 5 5 5 5 6 6 8 8 8 9 9 10 10 11 11 12 12 14 15 15 15 16 16 16 13 15 7 13 7 8 21 6 7 17 18 9 10 13 19 20 11 22 12 23 14 24 14 25 26 16 27 28 29 30 31 1.3958 1.4989 1.2703 1.2498 1.3763 1.4625 1.0233 1.5184 1.5474 1.1055 1.1057 1.4203 1.4201 1.522 1.1073 1.1081 1.4133 1.0971 1.4133 1.0971 1.4146 1.0959 1.4145 1.0959 1.0958 1.5301 1.1039 1.1013 1.1058 1.1036 1.1028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 7 7 8 6 6 6 7 7 17 5 5 9 2 2 4 4 4 4 13 13 19 6 6 11 6 6 12 9 9 14 10 10 14 1 1 3 11 11 12 1 1 1 16 16 27 15 15 15 29 29 30 1 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 15 8 21 21 7 17 18 17 18 18 9 10 10 4 5 5 13 19 20 19 20 20 11 22 22 12 23 23 14 24 24 14 25 25 3 8 8 12 26 26 16 27 28 27 28 28 29 30 31 30 31 31 116.9527 120.5017 121.3959 118.1023 116.6581 111.1019 111.0645 105.6015 105.6609 106.0445 120.7843 120.8047 118.403 122.1366 121.1393 116.7241 113.2765 110.7988 110.992 108.2518 108.0533 105.0884 120.9007 119.3241 119.7739 120.8877 119.3603 119.7507 120.1189 119.848 120.0318 120.1337 119.8427 120.0224 124.0055 111.7442 124.2474 119.556 120.2254 120.217 110.4927 108.1644 103.4876 111.5944 112.3317 110.4033 109.555 110.9794 110.8819 108.1978 108.089 109.0521 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 13 13 13 8 8 21 21 7 7 7 21 21 21 7 7 17 17 18 18 6 6 17 17 18 18 5 5 10 10 5 5 9 9 4 4 19 19 20 20 6 6 22 22 6 6 23 23 9 9 24 24 10 10 25 25 1 1 1 27 27 27 28 28 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 13 13 15 15 15 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 13 13 13 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 3 8 16 27 28 2 5 2 5 13 19 20 13 19 20 9 10 9 10 9 10 2 4 2 4 2 4 11 22 11 22 12 23 12 23 1 3 1 3 1 3 14 24 14 24 14 25 14 25 12 26 12 26 11 26 11 26 29 30 31 29 30 31 29 30 -1.5078 179.0883 -86.9233 35.4969 152.6269 -0.1776 179.8311 179.8806 -0.1107 -178.0092 -56.1312 60.228 1.9345 123.8125 -119.8284 -89.0239 89.9304 32.0606 -148.9851 149.842 -31.2037 179.1586 -0.85 55.2102 -124.7984 -56.8947 123.0966 178.993 -1.416 0.0142 179.6051 -178.9884 1.4345 -0.0097 -179.5869 -2.1633 178.4345 -125.4546 55.1432 121.2304 -58.1718 -0.0366 179.5469 -179.6257 -0.0422 0.0277 -179.5839 179.6032 -0.0085 0.0539 179.6091 -179.5287 0.0264 -0.0496 -179.6047 179.5614 0.0062 -175.6004 -56.1845 65.1792 64.0112 -176.5729 -55.2092 -60.595 58.8209 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 206.1332999999999 AuxInfo=1/0/N:16,15,14,11,12,9,10,5,8,6,7,13,4,2,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,14.1,15.1/rA:31OO1O1NCC3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s5;s2s4s5;s4;s6;s6;s9;s10;s1s3s8;s11s12;s1;s15;s5;s5;s8;s8;s4;s9;s10;s11;s12;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.442684 0.000000 2.265823 4.458774 0.000000 2.661854 2.287502 3.591888 0.000000 4.568349 2.415964 5.633924 2.465284 0.000000 4.233828 3.473927 5.637494 3.006159 1.501567 0.000000 3.760708 1.216880 4.382742 1.405091 1.518891 2.504758 0.000000 2.362319 2.783425 2.452547 1.472014 3.833031 4.317884 2.484601 0.000000 4.398651 3.776970 5.506946 3.714933 2.512932 1.404076 3.122459 4.743249 0.000000 4.445685 4.659723 6.264779 3.616791 2.520927 1.402089 3.541302 4.950385 2.428341 0.000000 4.752621 5.102700 6.026040 4.748078 3.796839 2.424675 4.407737 5.670095 1.396403 2.799034 0.000000 4.797103 5.785838 6.724715 4.673364 3.803003 2.423761 4.714034 5.845432 2.797564 1.398276 2.420551 0.000000 1.373883 3.797943 1.204879 2.488639 4.650109 4.678275 3.467289 1.521041 4.775391 5.216653 5.386489 5.781350 0.000000 4.942498 5.972499 6.615880 5.156297 4.303019 2.801479 5.068541 6.164988 2.423726 2.424845 1.399324 1.397925 5.859756 0.000000 1.465364 5.646431 2.738923 4.055886 5.661378 5.014974 5.006051 3.744475 4.881244 5.100755 4.835122 5.056576 2.437395 4.924376 0.000000 2.423778 5.583714 3.312283 4.451441 5.494661 4.624563 5.022582 4.378582 4.091763 4.876077 3.810174 4.640077 3.150945 4.111847 1.513365 0.000000 5.521593 2.540577 6.341595 3.389501 1.116543 2.155919 2.146331 4.625439 2.780447 3.284993 4.110443 4.466808 5.468159 4.799460 6.564693 6.235741 0.000000 5.029681 3.088508 6.266394 2.776426 1.110748 2.176716 2.165002 4.203981 3.442161 2.642403 4.596254 4.035202 5.188571 4.834603 6.207008 6.234720 1.761262 0.000000 3.292400 2.340385 2.662043 2.139960 4.079563 4.773989 2.572336 1.126147 5.058742 5.634368 6.105307 6.590171 2.165268 6.798444 4.548262 4.985747 4.642099 4.549215 0.000000 2.846715 3.603037 2.991536 2.124974 4.534334 5.102476 3.277335 1.117378 5.700354 5.543706 6.600604 6.467864 2.160963 6.947134 4.221059 5.132081 5.374991 4.666008 1.798509 0.000000 2.328117 3.190761 3.887263 1.022443 2.633691 2.749306 2.117324 2.117886 3.585762 2.982236 4.408656 3.936424 2.697288 4.558014 3.638222 4.114744 3.708439 2.805196 3.026768 2.568600 0.000000 4.708276 3.319916 5.363884 3.861696 2.716527 2.165568 3.021894 4.711467 1.090260 3.416485 2.159761 3.887824 4.786881 3.411792 5.234070 4.372893 2.684472 3.789529 4.783951 5.753593 4.009321 0.000000 4.791165 4.933940 6.686868 3.701094 2.736841 2.166337 3.762626 5.084547 3.417505 1.088083 3.887089 2.155970 5.552093 3.408060 5.596655 5.625270 3.562057 2.397741 5.824937 5.483433 3.012530 4.319651 0.000000 5.287823 5.653947 6.281260 5.521344 4.667855 3.411482 5.133765 6.276504 2.156285 3.888561 1.089534 3.408239 5.830244 2.160789 5.160531 3.896782 4.847575 5.555571 6.610174 7.269043 5.272378 2.484381 4.976609 0.000000 5.356939 6.722823 7.435429 5.405331 4.676356 3.409959 5.596315 6.554984 3.886860 2.157271 3.408174 1.089299 6.466711 2.159221 5.523485 5.258425 5.379504 4.716025 7.391234 7.051767 4.557354 4.977119 2.478600 4.308541 0.000000 5.587217 7.005849 7.259262 6.136385 5.391285 3.889746 6.121660 7.056078 3.409362 3.410772 2.160580 2.159699 6.590740 1.088272 5.307150 4.407594 5.865546 5.902903 7.718700 7.820541 5.491794 4.309702 4.305429 2.488951 2.487842 0.000000 2.100364 6.183140 2.451545 4.699112 6.530295 6.008850 5.694530 4.052683 5.830622 6.171307 5.820157 6.161108 2.592916 5.987800 1.104862 2.194644 7.406229 7.084664 4.740855 4.408332 4.425644 6.058190 6.634439 6.043542 6.615876 6.326846 0.000000 1.995931 6.298242 3.709472 4.452871 5.960636 5.205595 5.496141 4.337865 5.240061 4.987150 5.059623 4.798549 3.234376 4.835565 1.104991 2.200027 6.941696 6.359614 5.281543 4.646959 3.810679 5.782178 5.371513 5.492162 5.055867 5.119132 1.821333 0.000000 3.384568 6.643458 4.187938 5.522596 6.444202 5.436491 6.077866 5.451081 4.798715 5.554886 4.225310 5.065145 4.164557 4.376825 2.169886 1.096234 7.157560 7.177922 6.058622 6.157274 5.118827 5.123375 6.337938 4.131077 5.562132 4.402088 2.617783 2.552447 0.000000 2.612480 5.172451 3.899589 4.084579 4.698400 3.663687 4.487007 4.375973 3.112375 3.880846 2.759369 3.601467 3.453464 3.042156 2.172327 1.100371 5.420682 5.443451 5.011254 5.198612 3.662200 3.556790 4.712927 2.996229 4.301107 3.447896 3.105589 2.581154 1.774444 0.000000 2.780359 5.233771 2.885021 4.505758 5.552294 4.853429 4.906221 4.256143 4.153049 5.387256 4.054063 5.308125 3.013586 4.679358 2.171831 1.099615 6.164525 6.408695 4.627198 5.121015 4.416215 4.151439 6.180511 3.975825 6.057077 5.050918 2.503884 3.113558 1.770283 1.768263 0.000000 0.6429042 0.4338109 0.3070188 -10.00134 -9.95942 -9.94908 -9.92424 -9.91328 -9.91262 -9.91212 -9.91211 -9.91152 -9.90945 -9.89034 -1.03502 -0.97514 -0.95376 -0.84516 -0.79688 -0.72941 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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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13233 0.85937 0.94618 0.87525 1.23215 1.00592 1.20935 0.42694 0.17128 0.41709 1.13243 0.85926 0.97100 0.83063 1.29012 1.07817 1.04780 0.42126 0.30338 0.29338 1.13245 0.85921 0.97505 0.83060 1.05243 1.29691 1.06278 0.32276 0.41720 0.24770 1.15920 0.83113 0.82672 0.71466 0.94795 1.05780 1.09432 0.11247 0.27604 0.34495 1.17418 0.81411 0.71989 0.72961 0.87512 0.90466 0.93621 0.13329 0.13295 0.25627 1.17437 0.81400 0.75744 0.36639 0.78867 0.88157 0.92866 0.17781 -0.10714 -0.27379 1.17453 0.81407 0.79355 0.23487 0.89440 0.80741 0.79561 0.05210 0.10493 0.09372 1.17425 0.81423 0.72638 0.69906 0.81621 0.91613 0.92835 0.08586 0.13226 0.19431 1.17435 0.81403 0.75170 0.54719 0.79028 0.91033 0.93200 0.20086 0.13079 0.14275 1.17436 0.81403 0.75135 0.54600 0.79358 0.90342 0.93419 0.23088 0.10461 0.19814 1.17439 0.81410 0.75642 0.51396 0.78004 0.89922 0.94224 0.20728 0.01998 0.12180 1.17439 0.81412 0.75645 0.51010 0.77971 0.90529 0.93487 0.20316 0.08524 0.05952 1.17457 0.81397 0.81065 0.20264 0.76886 0.87583 0.82793 0.12401 0.03743 0.09236 1.17438 0.81415 0.75477 0.52236 0.78957 0.91681 0.91647 0.23177 0.15853 -0.02479 1.17442 0.81421 0.75255 0.59591 0.96124 0.70432 0.92140 0.12762 0.07604 0.13587 1.17418 0.81435 0.72664 0.68087 0.89829 0.93343 0.90642 0.15146 0.22019 0.17620 0.50152 0.25343 0.50662 0.25852 0.48980 0.23033 0.50398 0.24514 0.48922 0.17493 0.51703 0.22613 0.52012 0.23498 0.51866 0.24562 0.51923 0.24884 0.51903 0.24498 0.51023 0.25556 0.51531 0.26655 0.51070 0.27071 0.50849 0.23328 0.51007 0.24385 -1.8718 3.7744 -2.8392 5.0804 -99.1421 -95.4626 -90.9773 0.9061 -7.1757 5.1992 -3.9480 -0.2686 4.2167 0.9061 -7.1757 5.1992 -11.9829 55.7040 18.1923 -13.2921 1.0830 -12.6026 -25.9987 0.8884 -0.0968 2.7566 -2763.7592 -1760.1451 -628.8742 3.0715 -344.5133 100.3467 -76.5065 -222.8231 -125.0619 -631.9542 -566.5406 -380.7240 -42.8650 -60.3613 8.5779 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.1332999999999 AuxInfo=1/0/N:16,15,14,11,12,9,10,5,8,6,7,13,4,2,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,14.1,15.1/rA:31OO1O1NCC3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s5;s2s4s5;s4;s6;s6;s9;s10;s1s3s8;s11s12;s1;s15;s5;s5;s8;s8;s4;s9;s10;s11;s12;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.848517 0.000000 2.336993 5.214610 0.000000 2.617891 2.316862 3.675014 0.000000 4.802496 2.457809 6.165258 2.490784 0.000000 4.425340 3.781588 6.264281 2.850490 1.518441 0.000000 3.988896 1.270275 4.886014 1.376321 1.547366 2.609284 0.000000 2.416298 2.800446 2.453464 1.462533 3.860398 4.307057 2.465082 0.000000 4.572483 4.612447 6.525710 3.479511 2.555442 1.420253 3.461905 4.826747 0.000000 4.579548 4.627305 6.560794 3.480613 2.555583 1.420117 3.469784 4.834123 2.439802 0.000000 4.866735 5.924727 7.047817 4.471398 3.857533 2.464954 4.715726 5.721302 1.413256 2.821777 0.000000 4.873229 5.936293 7.080263 4.472159 3.857576 2.464747 4.721467 5.727446 2.821470 1.413337 2.444522 0.000000 1.395764 4.303832 1.249839 2.492913 4.970352 5.015114 3.782381 1.521966 5.315531 5.338365 5.887669 5.908212 0.000000 5.012699 6.492448 7.313040 4.897270 4.370784 2.852460 5.238830 6.126498 2.450435 2.450601 1.414570 1.414470 6.166493 0.000000 1.498886 6.344127 2.790485 4.110626 6.186701 5.599719 5.475422 3.811147 5.557784 5.585791 5.515865 5.543967 2.468059 5.509666 0.000000 2.488719 6.989731 3.388288 4.839192 6.820233 6.204871 6.147144 4.531971 5.827566 6.430453 5.696816 6.313176 3.244185 5.950580 1.530111 0.000000 5.525932 2.693091 6.781564 3.195076 1.105549 2.176389 2.129963 4.459328 2.721557 3.420144 4.110985 4.604214 5.625669 4.883783 6.900544 7.344875 0.000000 5.519640 2.704580 6.794217 3.185752 1.105685 2.176023 2.130863 4.453931 3.422646 2.717627 4.606008 4.108247 5.629855 4.883382 6.906577 7.690666 1.766487 0.000000 3.171848 2.764941 2.747232 2.124920 4.217214 4.844616 2.762978 1.107320 5.202416 5.602198 6.195670 6.535534 2.144340 6.802005 4.462271 4.878161 4.566106 4.886096 0.000000 3.143737 2.817652 2.761819 2.127904 4.238603 4.854094 2.793180 1.108083 5.603907 5.210040 6.530737 6.195325 2.142313 6.796440 4.447642 5.359453 4.917357 4.581815 1.758638 0.000000 2.152606 3.237539 3.843800 1.023258 2.654418 2.423414 2.099680 2.143817 2.900484 2.888773 3.663832 3.654409 2.594011 3.990866 3.543266 4.294710 3.433373 3.416958 2.896752 2.880372 0.000000 4.915949 4.493734 6.636805 3.658846 2.756887 2.178734 3.509514 4.896106 1.097078 3.434806 2.177319 3.918529 5.481495 3.442635 5.942883 6.002865 2.520628 3.744677 5.035308 5.750687 3.291345 0.000000 4.928038 4.521651 6.698612 3.661416 2.757822 2.179004 3.524131 4.909724 3.435071 1.097076 3.918831 2.177139 5.521390 3.442571 5.989687 7.013635 3.740914 2.514239 5.748943 5.049445 3.273535 4.342659 0.000000 5.393229 6.684663 7.523557 5.230190 4.731431 3.454126 5.520480 6.378570 2.177146 3.917649 1.095902 3.439253 6.434463 2.180304 5.873439 5.776882 4.813182 5.553639 6.738817 7.279411 4.439219 2.503474 5.014693 0.000000 5.403218 6.702837 7.577133 5.231138 4.731550 3.453896 5.529125 6.388093 3.917325 2.177145 3.439189 1.095882 6.467482 2.180098 5.919805 6.821341 5.550911 4.809367 7.287188 6.737590 4.425125 5.014375 2.503070 4.347378 0.000000 5.625152 7.562910 7.959903 5.868133 5.466538 3.948198 6.302231 7.014598 3.444268 3.444339 2.182259 2.182080 6.882164 1.095754 5.862669 6.214949 5.959327 5.958890 7.707472 7.698373 4.914040 4.348308 4.348025 2.514654 2.514250 0.000000 2.120583 6.742742 2.455823 4.640056 6.879479 6.428686 6.010330 4.048692 6.529799 6.343068 6.556982 6.370523 2.579161 6.478858 1.103894 2.191597 7.640844 7.515063 4.700772 4.468468 4.237406 6.915364 6.599065 6.960852 6.645287 6.828999 0.000000 2.056613 6.745334 3.768430 4.445961 6.225696 5.419049 5.748662 4.442688 5.386222 5.172110 5.125355 4.899213 3.281136 4.874795 1.101344 2.198823 7.008229 6.881048 5.222692 5.027891 3.694646 5.942906 5.594277 5.519043 5.140300 5.099304 1.810866 0.000000 3.443075 8.076950 4.192370 5.896765 7.834888 7.119018 7.215046 5.578230 6.692301 7.230412 6.383452 6.946412 4.216861 6.517581 2.167152 1.105755 8.378492 8.686433 5.945348 6.344467 5.302586 6.914385 7.819575 6.376762 7.348564 6.613674 2.553789 2.541169 0.000000 2.724912 6.824269 4.071432 4.690153 6.371201 5.642902 5.892862 4.674642 5.059361 5.977860 4.841761 5.796382 3.647257 5.239375 2.183640 1.103582 6.799717 7.310828 4.970172 5.626439 4.046940 5.180423 6.699471 4.798763 6.409622 5.491401 3.108487 2.550614 1.789630 0.000000 2.794778 6.863118 2.935060 4.909511 7.042340 6.640801 6.185164 4.342558 6.287021 7.026712 6.351429 7.085603 3.067605 6.760000 2.181820 1.102800 7.486278 7.937885 4.470288 5.166736 4.575408 6.304834 7.568607 6.418922 7.664209 7.121951 2.516887 3.111633 1.787766 1.796832 0.000000 0.5928733 0.3644972 0.2525434 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= 188 188 188 188 188 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 8001 NPrTT= 40851 LenC2= 7312 LenP2D= 23908. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.15D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 189 189 189 189 189 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -745.409675963376 -745.324566358755 0.085109604620 -745.607988527197 -0.283422168442 -745.651890626448 -0.043902099251 -745.753715685346 -0.101825058897 -745.758086853313 -0.004371167968 -745.758548357681 -0.000461504368 -745.758746469586 -0.000198111904 -745.758753258400 -0.000006788814 -745.758776007199 -0.000022748799 -745.758776053899 -0.000000046701 -745.758776320470 -0.000000266571 -745.758776411650 -0.000000091180 -745.758776438952 -0.000000027302 -745.758776441310 -0.000000002359 -745.758776441324 -0.000000000013 -745.758776441324 0.000000000000 -745.758776441 17 7.429051782896e+02 -3.945309062522e+03 1.354469020788e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242617. IVT= 129192 IEndB= 129192 NGot= 939524096 MDV= 774765320 LenX= 774765320 LenY= 774728779 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.36423739e-01 1.48494404e+00 -1.11702063e+00 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 8 8 8 7 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 -0.009696586 -0.003137317 -0.017984585 0.015009909 -0.048490184 0.050324273 0.040200444 0.004962989 0.057740043 0.001162959 -0.000858428 0.007892966 -0.013051694 -0.016055807 -0.004785127 0.001057269 -0.006680206 -0.005775496 -0.000695000 0.037879604 -0.047810203 0.006552614 -0.017209962 -0.001922132 0.000405967 -0.002853575 0.005292507 0.000385175 0.000979313 -0.003343684 -0.002219991 0.002301436 0.010492897 -0.002020165 0.007989053 -0.008893514 -0.025698728 -0.012924406 -0.043824564 -0.004587504 0.009789303 0.001211742 0.002864590 0.008388518 -0.007611985 -0.006981946 -0.000425152 0.007500016 0.007665188 0.004399183 0.000328947 0.002218157 0.004421090 0.001616283 -0.006318541 0.010605225 -0.009401612 -0.002517653 0.002227806 0.004707573 -0.003027193 -0.000802273 -0.000751028 0.000877257 -0.003083510 0.002759632 0.001030588 -0.002858205 -0.005173018 -0.001053657 0.001432925 0.004052007 -0.001127495 0.003003180 -0.003372821 -0.002143659 0.004568781 0.000734364 -0.000957208 0.002045153 0.000454677 0.000402942 0.004891908 0.005551731 0.000283983 0.006246000 0.001145255 -0.000770385 0.000708616 -0.003268771 0.002750367 -0.001461056 0.002113627 0.057740043 0.014380099 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -745.774648485259 -745.774717550028 -0.000069064769 -745.774717493876 0.000000056152 -745.774717777426 -0.000000283550 -745.774717880014 -0.000000102588 -745.774717898995 -0.000000018981 -745.774717899385 -0.000000000389 -745.774717899414 -0.000000000030 -745.774717899398 0.000000000016 -745.774717899426 -0.000000000028 -745.774717899 10 7.421487173670e+02 -3.859922408659e+03 1.312161231625e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242617. IVT= 129192 IEndB= 129192 NGot= 939524096 MDV= 774765320 LenX= 774765320 LenY= 774728779 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.821587 -18.772941 -18.727765 -14.027543 -10.044980 -9.999439 -9.969228 -9.956688 -9.927683 -9.917734 -9.917618 -9.916867 -9.916059 -9.916011 -9.913926 -9.904097 -1.021404 -0.945209 -0.942806 -0.847737 -0.789085 -0.726738 -0.713232 -0.684660 -0.678169 -0.639670 -0.599050 -0.556522 -0.547096 -0.533355 -0.515230 -0.490794 -0.471834 -0.445917 -0.436523 -0.426065 -0.424127 -0.414400 -0.401463 -0.395572 -0.391544 -0.383987 -0.375055 -0.371550 -0.361145 -0.345941 -0.342209 -0.336583 -0.329074 -0.313728 -0.311992 -0.308176 -0.299742 -0.271387 -0.242855 -0.238003 -0.237657 -0.218082 -0.196498 -0.057388 -0.050581 -0.050017 -0.017781 0.031588 0.077822 0.082221 0.083496 0.092303 0.094458 0.096020 0.116376 0.123954 0.128322 0.132646 0.142527 0.143448 0.148689 0.152237 0.157733 0.161565 0.166709 0.175611 0.182864 0.188762 0.191791 0.195495 0.215113 0.223679 0.236716 0.239164 0.242908 0.254129 0.255216 0.264099 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5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13240 0.85932 0.94954 0.89094 1.17746 0.99709 1.24304 0.37308 0.19838 0.47438 1.13252 0.85921 0.97146 0.86398 1.22920 1.09460 1.05425 0.39092 0.28956 0.39496 1.13254 0.85914 0.97717 0.85707 1.06074 1.28638 1.02792 0.24123 0.42455 0.36589 1.15914 0.83115 0.82475 0.70752 0.95559 1.00512 1.15952 0.13996 0.15482 0.45336 1.17422 0.81411 0.72142 0.72300 0.86063 0.89575 0.94521 0.10529 0.14549 0.26235 1.17440 0.81397 0.75421 0.40630 0.79714 0.87607 0.90775 0.14717 -0.09108 -0.19367 1.17458 0.81417 0.79191 0.25739 0.89688 0.83744 0.73643 0.04212 0.03742 0.17589 1.17424 0.81426 0.73410 0.65753 0.80121 0.90264 0.96763 0.05779 0.10961 0.21326 1.17440 0.81406 0.75253 0.54694 0.79204 0.89938 0.91682 0.19671 0.13251 0.15817 1.17440 0.81406 0.75253 0.54709 0.79595 0.89223 0.92017 0.22641 0.08461 0.17749 1.17442 0.81416 0.75617 0.52155 0.78944 0.88825 0.92410 0.21281 0.03477 0.10811 1.17442 0.81416 0.75622 0.52153 0.78515 0.89528 0.92134 0.18241 0.08569 0.08672 1.17465 0.81396 0.80727 0.25011 0.82811 0.87054 0.73356 0.06387 0.05624 0.15837 1.17442 0.81418 0.75498 0.53852 0.79354 0.90790 0.90032 0.21901 0.15230 -0.01327 1.17446 0.81420 0.75225 0.60581 0.97971 0.67380 0.91623 0.17304 0.06866 0.09450 1.17423 0.81441 0.72795 0.67434 0.93724 0.92743 0.85506 0.22603 0.21629 0.10704 0.50675 0.24510 0.50680 0.24517 0.50237 0.22350 0.50261 0.22407 0.48017 0.13276 0.51544 0.24535 0.51543 0.24515 0.51580 0.25579 0.51576 0.25561 0.51563 0.25448 0.50996 0.25110 0.51538 0.25777 0.50655 0.27220 0.50831 0.26213 0.50819 0.24205 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 O O O N 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 -0.295639 -0.280642 -0.232642 -0.390946 -0.647471 0.407728 0.235779 -0.432289 -0.383572 -0.384937 -0.223779 -0.222924 0.243328 -0.241909 -0.252676 -0.660020 0.248150 0.248031 0.274129 0.273320 0.387074 0.239211 0.239426 0.228409 0.228635 0.229886 0.238938 0.226852 0.221245 0.229552 0.249752 0.00000 -1.10118749e+00 1.97138843e+00 1.80736570e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7989 5.0108 0.4594 5.7579 -105.7180 -99.2504 -87.5440 4.3815 -1.6129 -1.9969 -8.2138 -1.7463 9.9601 4.3815 -1.6129 -1.9969 -49.8848 104.9631 54.9689 -17.3139 10.9744 21.0588 -6.9064 4.8151 39.7721 1.1755 -3528.1342 -2131.9879 -733.6530 -193.6004 -471.0107 29.9805 -291.3655 -329.5498 -245.9442 -758.5322 -623.5048 -433.6746 -93.4273 -70.2345 -36.0546 0 -745.7747179 2.682E-9 9.313E-6 -6.1067692,-1.2983234,7.4050926,3.2575069,-1.1991778,-1.484682 C01 [X(C12H15N1O3)] -1.1011875 1.9713884 0.1807366 @ -0.000020203 0.000020104 0.000015485 0.000007263 -0.000006193 0.000015113 -0.000011208 0.000000494 -0.000000315 -0.000027093 0.000003073 -0.000008532 0.000010383 -0.000015335 -0.000000112 0.000000313 0.000011537 0.000003277 -0.000024049 0.000014389 0.000000706 0.000029954 0.000023183 -0.000013731 0.000006074 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AuxInfo=1/0/N:16,15,14,11,12,9,10,5,8,6,7,13,4,2,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,14.1,15.1/rA:31OO1O1NCC3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s5;s2s4s5;s4;s6;s6;s9;s10;s1s3s8;s11s12;s1;s15;s5;s5;s8;s8;s4;s9;s10;s11;s12;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000239006 EM64L-G09RevD.01 10-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H15NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 206.1332999999999 0 1 AuxInfo=1/0/N:16,15,14,11,12,9,10,5,8,6,7,13,4,2,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,14.1,15.1/rA:31OO1O1NCC3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s5;s2s4s5;s4;s6;s6;s9;s10;s1s3s8;s11s12;s1;s15;s5;s5;s8;s8;s4;s9;s10;s11;s12;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11019.inp" -scrdir="/scratch/" chk=000239006-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000239006 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 16 16 16 14 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 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000084 0.000028 0.103646 0.031075 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.039525e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1059.8377541118 190 444 190 59 59 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 31 31 31 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 0 206.1332999999999 AuxInfo=1/0/N:16,15,14,11,12,9,10,5,8,6,7,13,4,2,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,14.1,15.1/rA:31OO1O1NCC3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s5;s2s4s5;s4;s6;s6;s9;s10;s1s3s8;s11s12;s1;s15;s5;s5;s8;s8;s4;s9;s10;s11;s12;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.848516 0.000000 2.336992 5.214609 0.000000 2.617891 2.316862 3.675014 0.000000 4.802495 2.457808 6.165257 2.490784 0.000000 4.425340 3.781589 6.264281 2.850491 1.518442 0.000000 3.988896 1.270275 4.886014 1.376322 1.547365 2.609284 0.000000 2.416298 2.800446 2.453463 1.462533 3.860398 4.307058 2.465082 0.000000 4.572483 4.612448 6.525710 3.479512 2.555442 1.420253 3.461906 4.826748 0.000000 4.579548 4.627304 6.560794 3.480613 2.555583 1.420116 3.469784 4.834123 2.439801 0.000000 4.866735 5.924727 7.047816 4.471398 3.857533 2.464953 4.715726 5.721302 1.413256 2.821777 0.000000 4.873229 5.936293 7.080263 4.472159 3.857575 2.464746 4.721467 5.727447 2.821469 1.413337 2.444523 0.000000 1.395764 4.303832 1.249839 2.492913 4.970352 5.015114 3.782381 1.521966 5.315531 5.338365 5.887669 5.908212 0.000000 5.012699 6.492448 7.313040 4.897270 4.370784 2.852459 5.238830 6.126499 2.450434 2.450601 1.414570 1.414471 6.166493 0.000000 1.498886 6.344127 2.790486 4.110626 6.186701 5.599719 5.475422 3.811148 5.557785 5.585791 5.515865 5.543968 2.468059 5.509667 0.000000 2.488719 6.989730 3.388288 4.839192 6.820233 6.204871 6.147144 4.531971 5.827566 6.430452 5.696816 6.313176 3.244184 5.950580 1.530112 0.000000 5.525931 2.693091 6.781563 3.195076 1.105549 2.176389 2.129962 4.459328 2.721557 3.420143 4.110985 4.604214 5.625668 4.883783 6.900544 7.344875 0.000000 5.519639 2.704580 6.794217 3.185752 1.105686 2.176023 2.130862 4.453931 3.422646 2.717626 4.606008 4.108246 5.629855 4.883382 6.906577 7.690666 1.766487 0.000000 3.171848 2.764941 2.747232 2.124920 4.217214 4.844617 2.762979 1.107320 5.202417 5.602198 6.195670 6.535535 2.144340 6.802006 4.462272 4.878161 4.566106 4.886096 0.000000 3.143736 2.817652 2.761819 2.127904 4.238603 4.854095 2.793181 1.108083 5.603907 5.210039 6.530737 6.195325 2.142312 6.796440 4.447641 5.359452 4.917357 4.581815 1.758639 0.000000 2.152606 3.237539 3.843800 1.023258 2.654418 2.423415 2.099680 2.143817 2.900485 2.888773 3.663831 3.654409 2.594011 3.990866 3.543266 4.294710 3.433373 3.416958 2.896753 2.880372 0.000000 4.915949 4.493735 6.636805 3.658846 2.756887 2.178734 3.509514 4.896106 1.097078 3.434806 2.177318 3.918529 5.481495 3.442635 5.942883 6.002865 2.520628 3.744677 5.035308 5.750686 3.291345 0.000000 4.928038 4.521651 6.698611 3.661416 2.757822 2.179004 3.524131 4.909724 3.435071 1.097076 3.918831 2.177139 5.521389 3.442571 5.989687 7.013634 3.740913 2.514238 5.748943 5.049444 3.273534 4.342659 0.000000 5.393229 6.684663 7.523557 5.230190 4.731431 3.454125 5.520479 6.378570 2.177145 3.917648 1.095901 3.439253 6.434463 2.180304 5.873440 5.776882 4.813182 5.553639 6.738817 7.279411 4.439218 2.503474 5.014693 0.000000 5.403219 6.702837 7.577133 5.231138 4.731551 3.453896 5.529126 6.388094 3.917325 2.177146 3.439189 1.095882 6.467483 2.180097 5.919805 6.821341 5.550911 4.809368 7.287189 6.737590 4.425125 5.014375 2.503071 4.347378 0.000000 5.625152 7.562910 7.959903 5.868133 5.466537 3.948198 6.302231 7.014598 3.444267 3.444339 2.182260 2.182080 6.882164 1.095754 5.862669 6.214949 5.959327 5.958890 7.707472 7.698372 4.914040 4.348308 4.348025 2.514654 2.514250 0.000000 2.120583 6.742741 2.455823 4.640055 6.879479 6.428686 6.010330 4.048692 6.529799 6.343068 6.556982 6.370524 2.579161 6.478858 1.103894 2.191597 7.640843 7.515063 4.700772 4.468468 4.237406 6.915364 6.599065 6.960852 6.645288 6.828999 0.000000 2.056614 6.745334 3.768430 4.445961 6.225695 5.419049 5.748662 4.442688 5.386222 5.172110 5.125355 4.899214 3.281136 4.874795 1.101344 2.198824 7.008228 6.881048 5.222693 5.027890 3.694645 5.942906 5.594277 5.519043 5.140300 5.099303 1.810867 0.000000 3.443076 8.076950 4.192371 5.896765 7.834888 7.119019 7.215046 5.578230 6.692301 7.230412 6.383452 6.946413 4.216861 6.517582 2.167153 1.105755 8.378492 8.686433 5.945348 6.344467 5.302586 6.914385 7.819576 6.376762 7.348564 6.613674 2.553789 2.541170 0.000000 2.724913 6.824269 4.071432 4.690154 6.371200 5.642902 5.892863 4.674643 5.059361 5.977860 4.841760 5.796383 3.647257 5.239376 2.183641 1.103582 6.799717 7.310828 4.970173 5.626439 4.046940 5.180423 6.699471 4.798763 6.409622 5.491401 3.108487 2.550614 1.789630 0.000000 2.794778 6.863117 2.935060 4.909511 7.042340 6.640801 6.185164 4.342558 6.287021 7.026712 6.351428 7.085603 3.067605 6.760001 2.181820 1.102800 7.486278 7.937885 4.470288 5.166735 4.575407 6.304834 7.568607 6.418922 7.664209 7.121951 2.516886 3.111633 1.787767 1.796832 0.000000 C12H15NO3 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 0 206.1332999999999 AuxInfo=1/0/N:16,15,14,11,12,9,10,5,8,6,7,13,4,2,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,14.1,15.1/rA:31OO1O1NCC3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s5;s2s4s5;s4;s6;s6;s9;s10;s1s3s8;s11s12;s1;s15;s5;s5;s8;s8;s4;s9;s10;s11;s12;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5928734 0.3644972 0.2525434 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= 8001 NPrTT= 40851 LenC2= 7312 LenP2D= 23908. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.15D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 189 189 189 189 189 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -745.421888346034 -745.226209251742 0.195679094292 -745.620806486096 -0.394597234355 -745.595994663318 0.024811822778 -745.726791712380 -0.130797049062 -745.772702289420 -0.045910577040 -745.774105456182 -0.001403166762 -745.774571324536 -0.000465868354 -745.774591442106 -0.000020117570 -745.774703267271 -0.000111825165 -745.774697876324 0.000005390947 -745.774704029652 -0.000006153328 -745.774704130130 -0.000000100478 -745.774704214676 -0.000000084546 -745.774704217599 -0.000000002922 -745.774704217775 -0.000000000176 -745.774704217790 -0.000000000015 -745.774704217808 -0.000000000018 -745.774704218 18 7.421488064192e+02 -3.859922491451e+03 1.312161226702e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242933. IVT= 129508 IEndB= 129508 NGot= 402653184 MDV= 237894092 LenX= 237894092 LenY= 237857551 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= 18145 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168122583. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 8.05D-15 1.04D-09 XBig12= 2.93D+02 7.34D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.05D-15 1.04D-09 XBig12= 9.73D+01 4.67D+00. 93 vectors produced by pass 2 Test12= 8.05D-15 1.04D-09 XBig12= 2.24D-01 7.17D-02. 93 vectors produced by pass 3 Test12= 8.05D-15 1.04D-09 XBig12= 1.42D-04 1.25D-03. 63 vectors produced by pass 4 Test12= 8.05D-15 1.04D-09 XBig12= 2.32D-08 2.00D-05. 8 vectors produced by pass 5 Test12= 8.05D-15 1.04D-09 XBig12= 1.95D-12 1.34D-07. 1 vectors produced by pass 6 Test12= 8.05D-15 1.04D-09 XBig12= 4.15D-16 2.00D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 444 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 126.154 -9.097 173.942 -2.468 1.674 118.692 195.898 -24.945 325.249 -6.855 7.259 228.587 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1683.400S 2018-01-10T22:24:50.000+01:00 -18.82160 -18.77294 -18.72777 -14.02754 -10.04498 -9.99944 -9.96923 -9.95669 -9.92767 -9.91773 -9.91762 -9.91686 -9.91605 -9.91601 -9.91393 -9.90410 -1.02141 -0.94521 -0.94281 -0.84774 -0.78908 -0.72674 -0.71323 -0.68466 -0.67817 -0.63967 -0.59905 -0.55652 -0.54709 -0.53335 -0.51523 -0.49080 -0.47183 -0.44592 -0.43652 -0.42606 -0.42412 -0.41440 -0.40146 -0.39557 -0.39155 -0.38399 -0.37505 -0.37155 -0.36115 -0.34594 -0.34221 -0.33659 -0.32907 -0.31373 -0.31199 -0.30818 -0.29974 -0.27139 -0.24286 -0.23801 -0.23766 -0.21808 -0.19650 -0.05739 -0.05058 -0.05002 -0.01778 0.03157 0.07782 0.08221 0.08350 0.09230 0.09446 0.09602 0.11638 0.12396 0.12833 0.13264 0.14253 0.14344 0.14867 0.15223 0.15774 0.16157 0.16670 0.17561 0.18286 0.18876 0.19179 0.19549 0.21512 0.22367 0.23668 0.23918 0.24291 0.25411 0.25521 0.26410 0.27227 0.27539 0.28146 0.29290 0.30009 0.30427 0.31847 0.32021 0.32197 0.34330 0.34447 0.34876 0.35839 0.36855 0.37335 0.38301 0.38826 0.39933 0.40545 0.40822 0.41810 0.43371 0.43801 0.45626 0.47243 0.47850 0.49286 0.50878 0.51605 0.53008 0.53385 0.54351 0.59192 0.60323 0.61021 0.63185 0.64409 0.65568 0.68628 0.70373 0.71189 0.72834 0.74191 0.76948 0.79230 0.79853 0.83002 0.84701 0.85245 0.85968 0.87908 0.89134 0.90402 0.90553 0.91079 0.93930 0.95540 0.98846 1.00823 1.01901 1.02137 1.06583 1.07569 1.07579 1.09446 1.10091 1.11198 1.15077 1.16118 1.21475 1.25569 1.28852 1.29789 1.33709 1.39357 1.45554 1.48403 1.65607 1.67882 1.69456 22.29696 22.38575 22.44509 22.47297 22.53287 22.54167 22.58628 22.60177 22.62504 22.65822 22.66728 22.76566 31.49668 41.48690 41.52650 41.55984 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 O O O N 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 -0.295596 -0.280655 -0.232674 -0.390922 -0.647520 0.407880 0.235877 -0.432457 -0.383640 -0.384995 -0.223772 -0.222916 0.243393 -0.241919 -0.252728 -0.660026 0.248160 0.248043 0.274150 0.273359 0.387033 0.239193 0.239445 0.228397 0.228639 0.229887 0.238931 0.226883 0.221246 0.229549 0.249756 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 O O O N C C C C C C C C C C C C -0.295596 -0.280655 -0.232674 -0.003889 -0.151316 0.407880 0.235877 0.115052 -0.144447 -0.145550 0.004625 0.005723 0.243393 -0.012032 0.213085 0.040525 0.00000 4.53497388e-01 -2.21622372e+00 -1.18265426e-01 1.26154432e+02 -9.09699763e+00 1.73942125e+02 -2.46763348e+00 1.67365437e+00 1.18691619e+02 -7.0482 -2.2137 -0.0010 -0.0008 -0.0003 7.0598 14.8155 19.2281 31.4384 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.9885 17.7623 31.2005 41.1151 44.1254 63.4431 101.1706 112.8117 181.0656 194.7836 230.2443 235.8095 303.8788 321.8763 333.7893 401.3260 402.8599 436.0094 498.0436 542.8150 573.1628 577.7924 609.7214 617.4366 650.9844 661.2003 705.3158 754.5050 767.6932 818.3270 828.6845 857.1914 886.8625 920.4663 922.6065 941.4105 978.0722 979.4853 989.4445 996.0623 1016.7997 1027.3751 1081.8460 1097.5965 1114.9437 1156.4000 1171.7172 1177.4614 1189.0569 1194.1505 1210.3691 1213.2946 1230.8342 1279.2763 1286.8465 1325.6614 1327.2712 1357.5918 1380.6728 1393.3737 1439.4312 1446.8855 1457.3419 1461.5003 1464.6094 1480.1422 1484.2072 1484.4910 1590.7526 1603.7914 1615.0657 1654.2115 2990.0567 2994.2337 3009.1792 3028.4746 3034.4296 3063.1292 3089.7753 3096.0544 3120.0711 3121.3267 3122.6520 3135.0473 3147.1753 3164.2663 3529.7518 3.6689 3.8455 3.6457 5.8532 4.5598 4.4292 3.7976 4.0787 2.5192 2.2065 1.7911 5.1731 2.7748 2.0511 6.9764 3.4232 2.8212 5.4348 4.0539 2.8672 4.2134 4.3785 4.7340 6.3740 1.1553 3.6327 1.7216 2.2700 2.1606 1.4997 3.6672 1.2476 3.3699 2.0275 1.5835 3.9060 1.9249 1.4425 6.2295 1.3125 3.1015 2.1928 1.5944 2.1952 6.5685 1.6674 1.0794 1.1152 1.1222 4.4679 1.0914 2.0924 1.9752 1.1424 1.5140 1.5182 1.2696 1.2828 8.1161 1.2314 2.1835 1.1558 1.0845 1.0826 1.0443 2.0512 1.0589 2.3011 6.0042 8.6598 6.4015 9.9151 1.0606 1.0361 1.0606 1.0989 1.0596 1.1002 1.0974 1.1030 1.0855 1.0882 1.1068 1.0915 1.0961 1.1016 1.0779 0.0004 0.0007 0.0021 0.0058 0.0052 0.0105 0.0229 0.0306 0.0487 0.0493 0.0559 0.1695 0.1510 0.1252 0.4580 0.3248 0.2698 0.6087 0.5925 0.4977 0.8155 0.8612 1.0369 1.4317 0.2885 0.9357 0.5046 0.7614 0.7502 0.5917 1.4838 0.5401 1.5616 1.0121 0.7941 2.0396 1.0849 0.8154 3.5932 0.7672 1.8893 1.3636 1.0995 1.5581 4.8108 1.3138 0.8731 0.9109 0.9348 3.7538 0.9421 1.8148 1.7630 1.1016 1.4772 1.5720 1.3178 1.3930 9.1154 1.4086 2.6656 1.4256 1.3571 1.3625 1.3199 2.6476 1.3743 2.9878 8.9518 13.1237 9.8382 15.9857 5.5865 5.4728 5.6585 5.9380 5.7483 6.0818 6.1727 6.2295 6.2258 6.2462 6.3588 6.3204 6.3963 6.4985 7.9122 0.1085 1.9414 0.1125 5.6445 0.2872 1.4430 0.8073 2.5260 6.7068 0.3718 1.8911 9.2815 5.8872 1.1540 9.3692 7.8317 0.0291 5.6249 40.1159 1.3996 13.2269 10.0166 7.1961 0.1076 49.0494 1.3059 57.9881 44.7735 6.7333 1.8117 4.7086 0.0152 13.3934 2.2926 3.2395 32.5347 1.1672 0.3722 0.0021 0.1999 82.7012 6.7246 11.5819 20.9781 12.6243 19.0782 0.1358 0.1602 1.0339 221.5679 0.8676 12.0653 38.7304 4.8209 14.0680 2.5686 0.1653 1.3932 0.0202 25.6951 7.9114 101.5538 30.1699 4.6407 17.9316 298.7739 7.3186 20.5961 1.3320 287.9594 18.2202 181.4117 22.9653 14.9655 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