Gaussian 09 GINC-KIMIK2033 CBGUSER 000292235 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 258.21269999999987 0 1 AuxInfo=1/0/N:16,15,20,19,11,10,18,17,14,21,9,7,5,4,13,12,8,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.2,21.2/rA:32N2N2N1C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C2HHHHHHHHHHH/rB:;;;s4;s1s4;s5;s2s6;s7s8;s4;s5;s1;s2s12;s7;s10;s11s15;s12;s13;s17;s18s19;s3s14;s9;s10;s11;s14;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-697.inp" -scrdir="/scratch/" chk=000292235.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 000292235 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 14 14 14 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 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 4 4 5 5 6 7 7 8 9 10 10 11 11 12 12 13 14 14 14 15 15 16 17 17 18 18 19 19 20 6 12 8 13 21 5 6 10 7 11 8 9 14 9 22 15 23 16 24 13 17 18 21 25 26 16 27 28 19 29 20 30 20 31 32 1.3456 1.3738 1.3457 1.3736 1.1551 1.4168 1.4666 1.413 1.4659 1.4135 1.4549 1.3552 1.5117 1.4534 1.0939 1.3872 1.0946 1.3882 1.0897 1.4385 1.4396 1.4395 1.4537 1.1196 1.1191 1.4062 1.0896 1.0902 1.366 1.0914 1.3659 1.0916 1.4357 1.0907 1.0907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 8 5 5 6 4 4 7 1 1 4 5 5 9 2 2 6 7 7 8 4 4 15 5 5 16 1 1 13 2 2 12 7 7 7 21 21 25 10 10 16 11 11 15 12 12 19 13 13 20 17 17 20 18 18 19 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 12 13 6 10 10 7 11 11 4 8 8 9 14 14 6 9 9 8 22 22 15 23 23 16 24 24 13 17 17 12 18 18 21 25 26 25 26 26 16 27 27 15 28 28 19 29 29 20 30 30 20 31 31 19 32 32 118.0258 117.6971 119.5976 119.914 120.488 119.6344 118.5836 121.7817 120.2378 120.8045 118.9577 121.4723 119.4742 119.0489 121.6426 119.1136 119.2435 121.0894 122.6665 116.244 120.443 119.1053 120.4515 120.871 120.0789 119.0474 121.0042 119.7249 119.2709 120.8256 119.8594 119.315 111.839 110.7182 110.0932 109.2061 110.1931 104.5435 119.9047 120.3061 119.7888 120.2827 120.1028 119.6141 119.602 117.9829 122.4151 119.591 117.9479 122.4611 121.1183 120.7968 118.0849 121.1028 120.8036 118.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A57 A58 3 3 21 21 14 14 15 15 -1 -2 180.4604 estimate D2E/DX2|estimate D2E/DX2 180.3096 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 12 12 6 6 13 13 8 8 6 6 10 10 5 5 10 10 5 5 6 6 4 4 11 11 4 4 7 7 1 1 4 4 5 5 14 14 5 5 5 9 9 9 2 2 6 6 4 4 23 23 5 5 24 24 1 1 17 17 1 1 13 13 2 2 12 12 10 10 27 27 12 12 29 29 13 13 30 30 17 17 31 31 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 6 6 12 12 8 8 13 13 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 11 11 11 11 8 8 8 8 9 9 9 9 14 14 14 14 14 14 9 9 9 9 15 15 15 15 16 16 16 16 13 13 13 13 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 19 20 20 20 20 20 20 20 20 4 8 13 17 6 9 12 18 7 11 7 11 1 8 1 8 15 23 15 23 9 14 9 14 16 24 16 24 2 9 2 9 8 22 8 22 21 25 26 21 25 26 7 22 7 22 16 27 16 27 15 28 15 28 2 18 2 18 19 29 19 29 20 30 20 30 11 28 11 28 20 31 20 31 19 32 19 32 18 32 18 32 179.7753 -0.1515 0.0769 -179.9171 0.083 179.8705 -0.1571 179.8751 -0.3605 179.4544 179.8622 -0.3228 179.8629 -0.209 -0.3612 179.5669 0.1664 -179.9715 -179.6088 0.2532 0.826 -178.3871 -178.9829 1.804 0.2238 -179.1784 -179.9654 0.6324 0.0751 -179.7121 -179.8526 0.3602 -0.6803 179.2031 178.5361 -1.5805 -74.2445 163.7173 48.6148 106.5232 -15.515 -130.6175 -179.7071 0.4022 0.0855 -179.8051 0.0965 179.9003 -179.7637 0.0401 0.0357 -179.7477 179.4439 -0.3394 0.0814 -179.9507 -179.9245 0.0434 179.9597 0.0088 -0.0345 -179.9854 179.9455 -0.1102 -0.0228 179.9216 -0.1986 179.5857 179.9965 -0.2191 0.005 -179.9646 179.9536 -0.016 -0.0071 179.9608 -179.9488 0.0191 0.0164 -179.9523 179.9868 0.0181 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 185 192 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 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 57765 LenC2= 9657 LenP2D= 31861. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.75D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00517 0.01373 0.01397 0.01513 0.01585 0.01604 0.01633 0.01660 0.01733 0.01817 0.01873 0.01891 0.01923 0.01976 0.02028 0.02048 0.02074 0.02080 0.02087 0.02125 0.02138 0.02177 0.02179 0.02196 0.02245 0.02308 0.06335 0.07045 0.07376 0.08395 0.14313 0.15722 0.16000 0.16000 0.16000 0.16000 0.16000 0.16006 0.16036 0.16148 0.16281 0.21959 0.22000 0.22065 0.22549 0.22614 0.23609 0.24483 0.24545 0.24725 0.24991 0.25000 0.25004 0.25024 0.26819 0.31228 0.31507 0.31848 0.33006 0.34284 0.34331 0.34495 0.34631 0.34658 0.34732 0.34741 0.34800 0.34865 0.34926 0.35183 0.36308 0.37347 0.37850 0.37865 0.39160 0.39871 0.40353 0.41128 0.43132 0.44427 0.46361 0.47490 0.48032 0.48580 0.49644 0.50291 0.52402 0.54086 0.54602 1.22659 RFO step: Lambda=-9.20371414D-08. 1 2 0.00068079 0.00000033 0.00000020 0.00000003 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 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 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 2.57106 2.60302 2.57879 2.60295 2.25429 2.72126 2.76651 2.68852 2.76704 2.69746 2.75617 2.60997 2.89225 2.72839 2.06902 2.65102 2.06678 2.65263 2.06788 2.75717 2.70792 2.70886 2.79429 2.08726 2.09342 2.68625 2.06937 2.06961 2.63540 2.06794 2.63486 2.06791 2.71662 2.06991 2.06988 2.04704 2.03823 2.09032 2.09138 2.10149 2.08563 2.06686 2.13069 2.08904 2.11657 2.07757 2.10420 2.10186 2.07694 2.13084 2.06969 2.08265 2.12598 2.12233 2.03487 2.10557 2.05579 2.12183 2.11183 2.09603 2.07522 2.11761 2.08398 2.08159 2.11607 2.08464 2.08247 1.98664 1.91114 1.93133 1.88240 1.88612 1.86144 2.09260 2.09707 2.09351 2.09814 2.09140 2.09364 2.09471 2.05772 2.13075 2.09436 2.05654 2.13228 2.10686 2.09455 2.08178 2.10639 2.09469 2.08211 3.15254 3.13797 3.14029 -0.00144 0.00100 -3.14077 0.00179 3.14007 -0.00222 3.14001 -0.00398 3.14061 3.13613 -0.00246 -3.14118 0.00055 0.00191 -3.13954 0.00073 -3.14142 3.14083 -0.00132 0.00367 -3.11731 -3.14104 0.02117 0.00216 -3.12327 -3.13635 0.02141 0.00005 -3.13821 3.14150 0.00324 0.00021 3.13928 3.12148 -0.02263 -1.20888 2.96609 0.91909 1.95300 -0.15521 -2.20221 3.14113 0.00193 -0.00368 3.14031 0.00136 3.14018 -3.13965 -0.00084 -0.00011 -3.13658 3.12551 -0.01096 0.00087 -3.14136 -3.14054 0.00042 3.14132 0.00067 -0.00045 -3.14110 3.14090 -0.00138 -0.00006 3.14084 -0.00168 3.13478 -3.14051 -0.00405 0.00012 -3.14089 3.14074 -0.00027 -0.00026 3.14096 -3.14113 0.00009 0.00024 -3.14098 3.14126 0.00003 0.00000 -0.00007 -0.00003 -0.00007 -0.00001 -0.00003 -0.00002 -0.00001 0.00002 0.00001 -0.00002 -0.00004 -0.00006 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00006 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00003 0.00000 -0.00002 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00007 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00004 0.00001 0.00003 0.00001 0.00007 0.00004 -0.00002 0.00002 0.00006 0.00006 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00005 0.00005 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 0.00004 0.00004 0.00002 0.00000 -0.00002 -0.00001 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0.00003 0.00002 -0.00007 0.00001 -0.00007 0.00006 -0.00008 0.00014 -0.00006 -0.00003 0.00010 -0.00007 -0.00003 -0.00007 0.00010 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00045 -0.00014 -0.00014 -0.00003 0.00010 -0.00029 0.00001 0.00000 -0.00001 -0.00001 0.00004 -0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00026 0.00041 0.00073 -0.00026 0.00020 0.00028 -0.00010 -0.00025 0.00004 -0.00007 0.00007 0.00063 -0.00003 0.00054 -0.00048 0.00049 -0.00039 0.00059 -0.00015 -0.00011 -0.00024 -0.00020 -0.00051 0.00019 -0.00111 -0.00040 -0.00058 -0.00061 0.00000 -0.00002 0.00023 0.00037 -0.00076 -0.00062 0.00039 0.00035 -0.00030 -0.00035 -0.00002 -0.00019 0.00034 0.00067 0.00051 0.00103 0.00032 0.00036 0.00018 0.00022 -0.00021 -0.00005 -0.00026 -0.00010 0.00023 0.00012 0.00025 0.00015 -0.00010 0.00001 -0.00017 -0.00007 0.00002 -0.00005 0.00009 0.00002 0.00011 0.00014 0.00000 0.00003 0.00017 0.00028 0.00001 0.00012 -0.00006 -0.00006 0.00001 0.00001 0.00003 0.00004 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 2.57103 2.60285 2.57871 2.60277 2.25421 2.72116 2.76648 2.68850 2.76711 2.69749 2.75610 2.60991 2.89206 2.72839 2.06905 2.65104 2.06677 2.65264 2.06787 2.75723 2.70795 2.70889 2.79410 2.08731 2.09349 2.68631 2.06939 2.06962 2.63534 2.06795 2.63480 2.06793 2.71672 2.06992 2.06989 2.04702 2.03821 2.09028 2.09141 2.10149 2.08565 2.06689 2.13064 2.08901 2.11658 2.07759 2.10423 2.10189 2.07687 2.13085 2.06962 2.08271 2.12590 2.12247 2.03481 2.10554 2.05589 2.12175 2.11179 2.09596 2.07532 2.11762 2.08398 2.08159 2.11609 2.08463 2.08247 1.98709 1.91100 1.93120 1.88237 1.88622 1.86115 2.09260 2.09707 2.09351 2.09813 2.09144 2.09361 2.09469 2.05773 2.13076 2.09435 2.05655 2.13228 2.10687 2.09456 2.08176 2.10640 2.09470 2.08209 3.15280 3.13837 3.14102 -0.00171 0.00121 -3.14049 0.00169 3.13982 -0.00217 3.13995 -0.00391 3.14125 3.13610 -0.00192 3.14152 0.00104 0.00152 -3.13896 0.00058 -3.14153 3.14059 -0.00152 0.00315 -3.11712 3.14104 0.02077 0.00158 -3.12387 -3.13635 0.02138 0.00028 -3.13784 3.14074 0.00263 0.00060 3.13963 3.12118 -0.02298 -1.20891 2.96590 0.91942 1.95368 -0.15470 -2.20118 3.14145 0.00229 -0.00350 3.14053 0.00115 3.14012 -3.13991 -0.00093 0.00012 -3.13645 3.12576 -0.01081 0.00078 -3.14134 -3.14071 0.00035 3.14134 0.00061 -0.00035 -3.14108 3.14101 -0.00124 -0.00006 3.14087 -0.00151 3.13506 -3.14049 -0.00392 0.00006 -3.14095 3.14075 -0.00026 -0.00024 3.14100 -3.14113 0.00010 0.00024 -3.14100 3.14126 0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000015 0.003410 0.000681 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.528148e-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 1 1 2 2 3 4 4 4 5 5 6 7 7 8 9 10 10 11 11 12 12 13 14 14 14 15 15 16 17 17 18 18 19 19 20 6 12 8 13 21 5 6 10 7 11 8 9 14 9 22 15 23 16 24 13 17 18 21 25 26 16 27 28 19 29 20 30 20 31 32 1.3605 1.3775 1.3646 1.3774 1.1929 1.44 1.464 1.4227 1.4643 1.4274 1.4585 1.3811 1.5305 1.4438 1.0949 1.4029 1.0937 1.4037 1.0943 1.459 1.433 1.4335 1.4787 1.1045 1.1078 1.4215 1.0951 1.0952 1.3946 1.0943 1.3943 1.0943 1.4376 1.0953 1.0953 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 8 5 5 6 4 4 7 1 1 4 5 5 9 2 2 6 7 7 8 4 4 15 5 5 16 1 1 13 2 2 12 7 7 7 21 21 25 10 10 16 11 11 15 12 12 19 13 13 20 17 17 20 18 18 19 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 12 13 6 10 10 7 11 11 4 8 8 9 14 14 6 9 9 8 22 22 15 23 23 16 24 24 13 17 17 12 18 18 21 25 26 25 26 26 16 27 27 15 28 28 19 29 29 20 30 30 20 31 31 19 32 32 117.2867 116.782 119.7665 119.827 120.4065 119.498 118.4224 122.0793 119.6934 121.2708 119.0358 120.562 120.4279 118.9997 122.0882 118.5844 119.3271 121.8099 121.6006 116.5894 120.6403 117.788 121.5717 120.9987 120.0934 118.9016 121.3304 119.4035 119.2662 121.2418 119.4414 119.3168 113.8259 109.5001 110.6571 107.8536 108.0666 106.6529 119.8969 120.1535 119.9494 120.2144 119.8283 119.9566 120.0179 117.8988 122.0832 119.9981 117.8311 122.1708 120.7139 120.009 119.2771 120.687 120.017 119.296 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A57 3 21 14 15 -1 180.6274 -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 12 12 6 6 13 13 8 8 6 6 10 10 5 5 10 10 5 5 6 6 4 4 11 11 4 4 7 7 1 1 4 4 5 5 14 14 5 5 5 9 9 9 2 2 6 6 4 4 23 23 5 5 24 24 1 1 17 17 1 1 13 13 2 2 12 12 10 10 27 27 12 12 29 29 13 13 30 30 17 17 31 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 6 6 12 12 8 8 13 13 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 11 11 11 11 8 8 8 8 9 9 9 9 14 14 14 14 14 14 9 9 9 9 15 15 15 15 16 16 16 16 13 13 13 13 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 19 20 20 20 20 20 20 20 4 8 13 17 6 9 12 18 7 11 7 11 1 8 1 8 15 23 15 23 9 14 9 14 16 24 16 24 2 9 2 9 8 22 8 22 21 25 26 21 25 26 7 22 7 22 16 27 16 27 15 28 15 28 2 18 2 18 19 29 19 29 20 30 20 30 11 28 11 28 20 31 20 31 19 32 19 32 18 32 18 179.9255 -0.0828 0.0575 -179.9529 0.1025 179.9128 -0.1269 179.9096 -0.228 179.9439 179.687 -0.1411 180.0237 0.0318 0.1093 -179.8826 0.0419 -179.99 179.9563 -0.0756 0.2102 -178.6088 180.0318 1.2127 0.124 -178.95 -179.6994 1.2266 0.0029 -179.8061 179.9947 0.1857 0.012 179.8676 178.8477 -1.2967 -69.264 169.9443 52.6599 111.8987 -8.893 -126.1774 179.9733 0.1109 -0.211 179.9265 0.078 179.919 -179.8889 -0.0479 -0.0064 -179.7127 179.0785 -0.6279 0.05 -179.9864 -179.9396 0.024 179.9847 0.0382 -0.0256 -179.972 179.9605 -0.0791 -0.0037 179.9567 -0.0965 179.6095 -179.9378 -0.2319 0.007 -179.9596 179.9512 -0.0155 -0.0151 179.9636 -179.9737 0.0049 0.0138 -179.965 179.9807 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 258.21269999999987 AuxInfo=1/0/N:16,15,20,19,11,10,18,17,14,21,9,7,5,4,13,12,8,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.2,21.2/rA:32N2N2N1C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C2HHHHHHHHHHH/rB:;;;s4;s1s4;s5;s2s6;s7s8;s4;s5;s1;s2s12;s7;s10;s11s15;s12;s13;s17;s18s19;s3s14;s9;s10;s11;s14;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.850039 0.000000 7.158155 6.517254 0.000000 2.439095 3.760527 5.235040 0.000000 3.717775 4.216239 4.016077 1.416811 0.000000 1.345642 2.445799 5.901707 1.466560 2.492121 0.000000 4.211588 3.652663 3.472049 2.492030 1.465920 2.866009 0.000000 2.435747 1.345665 5.513476 2.516711 2.871059 1.454942 2.446008 0.000000 3.744486 2.413760 4.335398 2.875056 2.461670 2.509025 1.355190 1.453378 0.000000 2.861641 4.942835 6.119260 1.412987 2.449616 2.500012 3.787621 3.813551 4.287819 0.000000 4.872257 5.629686 3.889268 2.433469 1.413529 3.777610 2.515888 4.284536 3.751173 2.797816 0.000000 1.373840 2.445611 7.958754 3.687889 4.823265 2.331412 4.998714 2.736510 4.189095 4.235290 6.087998 0.000000 2.448015 1.373557 7.676698 4.212579 5.027196 2.747471 4.772960 2.327162 3.663670 5.113347 6.410438 1.438524 0.000000 5.722986 4.884490 2.608759 3.867615 2.571939 4.377474 1.511700 3.827262 2.472092 5.021372 2.956688 6.474789 6.119542 0.000000 4.248612 6.171795 6.026712 2.430430 2.822586 3.772155 4.288378 4.947086 5.117481 1.387163 2.423476 5.622076 6.460310 5.212974 0.000000 5.083796 6.458365 5.007540 2.804177 2.436968 4.270716 3.786802 5.134662 4.898431 2.417989 1.388187 6.418320 7.015544 4.344535 1.406211 0.000000 2.433323 3.745880 9.322132 4.872403 6.122047 3.652627 6.413905 4.175199 5.628211 5.118034 7.305524 1.439568 2.483295 7.900747 6.479173 7.457396 0.000000 3.747869 2.434711 8.840943 5.651734 6.438265 4.186016 6.063652 3.650803 4.848457 6.514472 7.832080 2.483831 1.439542 7.318535 7.875341 8.454981 2.847201 0.000000 3.671920 4.192031 10.226618 6.084890 7.248318 4.756471 7.349137 4.964881 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0.72352 0.90344 0.83407 1.00857 0.19113 0.20352 0.17148 1.17429 0.81368 0.75234 0.47438 0.91107 0.92869 0.78954 -0.25157 -0.10548 0.19904 1.17430 0.81374 0.75192 0.47101 0.93435 0.90416 0.78889 -0.22075 -0.12511 0.19927 1.17433 0.81372 0.76374 0.43869 0.90687 0.90728 0.77764 -0.07767 0.27715 0.22016 1.17436 0.81382 0.75600 0.37522 0.91402 0.90220 0.78068 -0.07215 -0.26700 0.18836 1.17434 0.81383 0.76682 0.38739 0.90521 0.90870 0.78101 -0.04104 0.11458 0.20561 1.17434 0.81389 0.75055 0.59330 0.91970 0.94351 0.77235 0.20368 0.23760 0.23399 1.17435 0.81394 0.75473 0.55331 0.96052 0.91922 0.74627 0.16166 0.11560 0.21408 1.17432 0.81395 0.75148 0.55109 0.93445 0.93228 0.77140 0.12775 0.09075 0.24074 1.17435 0.81389 0.76839 0.37511 0.89795 0.90816 0.78728 -0.05027 0.06363 0.20686 1.17435 0.81389 0.76862 0.37739 0.90372 0.90467 0.78537 -0.05640 0.07791 0.21186 1.17416 0.81419 0.71945 0.73134 0.90361 0.94424 0.87660 0.13618 0.22934 0.13047 1.17438 0.81408 0.75495 0.52632 0.92227 0.94330 0.75761 -0.05673 0.16178 0.23498 1.17438 0.81406 0.75613 0.53028 0.94274 0.92462 0.75305 0.11405 0.02993 0.22472 1.17437 0.81399 0.75687 0.53874 0.91672 0.94752 0.76086 0.02161 0.18642 0.22282 1.17437 0.81399 0.75696 0.53952 0.91457 0.94935 0.76057 0.02467 0.17852 0.21900 1.17440 0.81411 0.75807 0.52432 0.95042 0.91272 0.75392 0.09710 -0.00504 0.23269 1.17440 0.81411 0.75789 0.52545 0.95150 0.91185 0.75396 0.10819 -0.01158 0.22771 1.17458 0.81375 0.78123 0.29839 0.84167 0.80139 0.90779 0.18278 0.20594 0.13477 0.51227 0.21476 0.51096 0.20044 0.51996 0.22769 0.49970 0.22320 0.49858 0.23614 0.51802 0.24137 0.51785 0.24473 0.51311 0.22182 0.51274 0.22073 0.51719 0.24392 0.51717 0.24354 2.1989 1.6232 -2.8000 3.9128 -108.8349 -113.5861 -126.7136 -8.7506 16.0723 9.0705 7.5433 2.7921 -10.3354 -8.7506 16.0723 9.0705 179.0012 22.0953 -4.6608 6.2135 52.4472 -58.2902 9.9607 -1.6216 -8.7984 -31.1904 -6442.7726 -1895.0357 -300.5628 -333.4606 364.1941 -76.7100 23.1879 25.8806 -44.9982 -1448.6599 -1341.3555 -426.7173 156.0503 64.7629 -5.1755 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 0 258.21269999999987 AuxInfo=1/0/N:16,15,20,19,11,10,18,17,14,21,9,7,5,4,13,12,8,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.2,21.2/rA:32N2N2N1C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C2HHHHHHHHHHH/rB:;;;s4;s1s4;s5;s2s6;s7s8;s4;s5;s1;s2s12;s7;s10;s11s15;s12;s13;s17;s18s19;s3s14;s9;s10;s11;s14;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.889673 0.000000 7.318978 6.721304 0.000000 2.442868 3.782838 5.341713 0.000000 3.748731 4.250614 4.083219 1.440027 0.000000 1.360545 2.470642 6.047968 1.463972 2.512001 0.000000 4.248378 3.688551 3.578151 2.508824 1.464252 2.887834 0.000000 2.457315 1.364635 5.688449 2.518553 2.886899 1.458501 2.468662 0.000000 3.756624 2.414986 4.515268 2.876299 2.471472 2.504917 1.381138 1.443804 0.000000 2.858362 4.973122 6.205929 1.422704 2.477049 2.505123 3.810849 3.824183 4.298867 0.000000 4.906117 5.678048 3.899442 2.463330 1.427435 3.805623 2.530159 4.314230 3.782516 2.827150 0.000000 1.377460 2.471988 8.138887 3.689566 4.849895 2.338121 5.031088 2.749206 4.192170 4.235503 6.121296 0.000000 2.473096 1.377420 7.874753 4.222598 5.055218 2.760097 4.803641 2.335267 3.660448 5.129041 6.450078 1.459032 0.000000 5.778546 4.922139 2.671554 3.913190 2.599325 4.418049 1.530513 3.860041 2.509905 5.076228 2.999632 6.521578 6.157266 0.000000 4.261158 6.218252 6.075874 2.454886 2.854226 3.792819 4.318264 4.973424 5.145880 1.402860 2.449364 5.638147 6.492360 5.276146 0.000000 5.112125 6.512750 5.017644 2.836486 2.464117 4.300457 3.813924 5.168959 4.935585 2.444716 1.403714 6.448790 7.058039 4.403103 1.421502 0.000000 2.426718 3.762126 9.494543 4.869559 6.143744 3.654443 6.439776 4.181219 5.624640 5.112593 7.332708 1.432971 2.495271 7.941626 6.487921 7.480874 0.000000 3.763752 2.427586 9.047058 5.655605 6.460321 4.192452 6.089776 3.654786 4.842504 6.523121 7.866119 2.496346 1.433469 7.349267 7.900423 8.491369 2.861447 0.000000 3.697990 4.222026 10.440966 6.111942 7.298826 4.787159 7.402836 4.995980 6.412321 6.472738 8.560206 2.449040 2.844668 8.851056 7.858895 8.804238 1.394595 2.461018 0.000000 4.223105 3.698211 10.239459 6.443114 7.434988 5.003917 7.252611 4.784215 6.083284 7.081195 8.794988 2.845716 2.448982 8.590247 8.483763 9.253370 2.461596 1.394308 1.437573 0.000000 6.538628 5.836150 1.192921 4.563271 3.232331 5.212062 2.521385 4.773842 3.511878 5.567219 3.259574 7.339023 7.034177 1.478676 5.569791 4.556492 8.732328 8.225564 9.670949 9.445171 0.000000 4.619446 2.596051 4.688293 3.970529 3.478146 3.475426 2.165883 2.167587 1.094878 5.393213 4.690900 4.806952 3.967419 2.727369 6.222120 5.926955 6.210078 4.911237 6.808665 6.253189 3.706714 0.000000 2.481025 5.080328 7.190488 2.161265 3.454077 2.689777 4.668441 4.139813 4.914474 1.093692 3.920530 3.800748 4.936972 6.031785 2.184213 3.447817 4.417053 6.243678 5.808805 6.597483 6.559453 5.985331 0.000000 5.884772 6.298571 3.238428 3.461455 2.191214 4.697603 2.769507 4.962314 4.142484 3.921151 1.094274 7.035174 7.214441 2.631045 3.433874 2.156992 8.302266 8.598734 9.483971 9.615859 2.663452 4.876231 5.014624 0.000000 6.221901 4.837780 3.183981 4.669061 3.498665 4.887566 2.165885 4.020757 2.580074 5.941038 4.074491 6.765110 6.168104 1.104529 6.277265 5.475699 8.197413 7.215000 8.965621 8.530953 2.099506 2.333265 6.825768 3.719771 0.000000 6.251011 5.638798 3.195652 4.222868 2.858657 4.915367 2.183097 4.527403 3.274852 5.225641 2.889379 7.085828 6.822262 1.107788 5.228976 4.218420 8.480037 8.045102 9.444797 9.251772 2.104679 3.556138 6.229562 2.329013 1.774393 0.000000 4.909963 7.137555 6.997559 3.447430 3.949274 4.673653 5.413328 5.948649 6.215918 2.170375 3.439053 6.273133 7.273873 6.342933 1.095065 2.184969 6.940474 8.646371 8.333355 9.099714 6.573426 7.298561 2.525595 4.332174 7.357725 6.244748 0.000000 6.182321 7.588094 5.308368 3.931666 3.453494 5.395635 4.695564 6.236676 5.906559 3.435638 2.167766 7.529208 8.153045 5.028174 2.185153 1.095193 8.527125 9.586413 9.864908 10.342041 5.004661 6.850200 4.355545 2.477369 6.121307 4.702400 2.515078 0.000000 2.631609 4.638158 9.858205 4.962102 6.342597 3.985086 6.867185 4.816626 6.232244 4.892313 7.390057 2.172185 3.476162 8.394972 6.191105 7.330472 1.094307 3.955527 2.182566 3.467499 9.134515 6.940088 4.023217 8.420572 8.771680 8.863929 6.481529 8.322794 0.000000 4.639007 2.631635 9.083298 6.261051 6.873397 4.828580 6.276456 3.988130 4.936967 7.271556 8.299869 3.476499 2.171864 7.379755 8.612024 9.065604 3.955474 1.094292 3.467574 2.183199 8.260782 4.759693 7.108589 8.928187 7.084719 8.114920 9.428913 10.153427 5.049366 0.000000 4.585105 5.317067 11.470839 7.026555 8.272978 5.765715 8.452848 6.069873 7.494286 7.242911 9.488493 3.444526 3.939810 9.916533 8.598517 9.633255 2.161633 3.442394 1.095347 2.192375 10.720957 7.903910 6.473770 10.444945 10.052937 10.492425 8.971094 10.670496 2.523748 4.363900 0.000000 5.318120 4.585722 11.149125 7.525156 8.481836 6.078359 8.222259 5.764286 6.999004 8.176342 9.856007 3.940841 3.444640 9.507631 9.578970 10.341799 3.443018 2.161451 2.192572 1.095335 10.363513 7.057323 7.680275 10.653197 9.369332 10.187682 10.188098 11.431750 4.363613 2.525003 2.509206 0.000000 0.6468976 0.1908378 0.1521459 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= 222 222 222 222 222 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 57765 LenC2= 9623 LenP2D= 31729. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.84D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 222 222 222 222 222 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -855.388781936639 -855.415982204858 -0.027200268220 -855.520663061960 -0.104680857102 -855.276394745813 0.244268316147 -855.599132966354 -0.322738220540 -855.616537710775 -0.017404744422 -855.617467668981 -0.000929958205 -855.617592578628 -0.000124909648 -855.617608360297 -0.000015781669 -855.617609446488 -0.000001086191 -855.617529357796 0.000080088692 -855.617529515905 -0.000000158109 -855.617529541351 -0.000000025446 -855.617529742620 -0.000000201268 -855.617529772016 -0.000000029397 -855.617529773361 -0.000000001344 -855.617529773397 -0.000000000037 -855.617529773398 0.000000000000 -855.617529773421 -0.000000000023 -855.617529773 19 8.520512569022e+02 -4.863635545798e+03 1.718157382102e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777328. IVT= 182870 IEndB= 182870 NGot= 939524096 MDV= 574071321 LenX= 574071321 LenY= 574017056 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.65117988e-01 6.38601766e-01 -1.10162126e+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 32 7 7 7 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 0.006245248 0.010680777 0.002461978 0.009252379 -0.012158719 -0.001416479 -0.045791198 -0.013790940 0.071232223 0.015727927 0.000623925 0.001693890 -0.002609750 -0.012379302 -0.002187539 -0.008396564 -0.003429448 -0.001468147 -0.012651506 0.010547604 -0.001769824 -0.012946644 0.001854357 -0.000092611 0.026343225 -0.004739765 0.000878053 0.012245780 0.004191296 0.001642123 -0.007206567 -0.006927963 -0.002413513 0.003106738 0.009733444 0.002003589 0.003712730 -0.009102053 -0.001429638 -0.001704187 -0.006062963 -0.021174457 -0.002311170 0.010022275 0.001735810 -0.009932721 0.006318270 0.000407649 -0.023096357 0.009386975 -0.000146536 -0.022265517 -0.010410672 -0.003674937 0.020190464 -0.008901015 -0.000022650 0.019544966 0.009609627 0.003321758 0.034176710 0.010085102 -0.062179059 -0.000525848 -0.000366107 -0.000576132 0.000838983 -0.002547740 -0.000445565 -0.002689386 -0.001068835 -0.000030669 -0.000548196 0.006960055 0.006062455 0.001350978 -0.003072231 0.006578115 0.000038789 0.003630129 0.000713035 -0.003344775 0.001079340 0.000001193 -0.000755449 0.001835613 0.000279249 -0.000667387 -0.001687175 -0.000377538 0.002258202 0.002608164 0.000657807 0.002410103 -0.002522025 -0.000263634 0.071232223 0.013768533 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -855.625985683693 -855.625994011621 -0.000008327928 -855.625993525125 0.000000486496 -855.625994177457 -0.000000652331 -855.625994219229 -0.000000041772 -855.625994231484 -0.000000012255 -855.625994232044 -0.000000000559 -855.625994232145 -0.000000000102 -855.625994232151 -0.000000000005 -855.625994232178 -0.000000000027 -855.625994232 10 8.513186232883e+02 -4.840146223432e+03 1.706846725280e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777328. IVT= 182870 IEndB= 182870 NGot= 939524096 MDV= 574071321 LenX= 574071321 LenY= 574017056 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 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 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 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 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.15976 0.83021 0.88554 0.78359 0.92890 1.15507 0.83190 -0.13192 0.27627 0.27265 1.15981 0.83018 0.89013 0.79000 0.92766 1.14934 0.82605 -0.12004 0.27520 0.27382 1.16045 0.82960 0.95514 0.75005 0.90794 0.82512 0.97218 0.20116 0.21981 0.18310 1.17432 0.81371 0.75101 0.49334 0.90486 0.92328 0.78616 -0.24754 -0.10673 0.20212 1.17433 0.81376 0.75021 0.49822 0.92496 0.90057 0.78430 -0.21778 -0.12506 0.20103 1.17435 0.81373 0.76318 0.44443 0.90331 0.90300 0.77681 -0.08113 0.26241 0.22195 1.17439 0.81385 0.75479 0.40559 0.90261 0.89660 0.77640 -0.06306 -0.26960 0.19172 1.17435 0.81385 0.76662 0.38746 0.90135 0.90478 0.78165 -0.04566 0.09174 0.20764 1.17436 0.81391 0.75075 0.59789 0.91476 0.94094 0.76966 0.20890 0.23322 0.23982 1.17438 0.81396 0.75483 0.56378 0.95725 0.91306 0.74272 0.15983 0.11374 0.21725 1.17436 0.81397 0.75106 0.56714 0.92879 0.92476 0.76642 0.12483 0.08666 0.24342 1.17437 0.81390 0.76869 0.37953 0.89749 0.90192 0.78511 -0.05847 0.06148 0.20709 1.17437 0.81390 0.76901 0.38131 0.90356 0.89803 0.78292 -0.06709 0.07835 0.21277 1.17418 0.81418 0.72239 0.72430 0.89219 0.94727 0.87464 0.13194 0.22580 0.13408 1.17441 0.81411 0.75471 0.53865 0.91334 0.93808 0.75350 -0.04876 0.15760 0.23799 1.17442 0.81409 0.75623 0.54068 0.93674 0.91694 0.74859 0.10929 0.03054 0.22863 1.17439 0.81401 0.75629 0.55436 0.91075 0.94344 0.75776 0.01676 0.18391 0.22690 1.17439 0.81401 0.75649 0.55482 0.90902 0.94513 0.75697 0.01985 0.17571 0.22313 1.17443 0.81414 0.75799 0.53655 0.94131 0.90798 0.74915 0.09985 0.00070 0.23582 1.17443 0.81414 0.75778 0.53755 0.94304 0.90673 0.74914 0.11105 -0.00614 0.23114 1.17466 0.81379 0.78578 0.33116 0.83624 0.78246 0.88238 0.17569 0.21381 0.13582 0.51192 0.21930 0.51079 0.19912 0.51719 0.23319 0.50566 0.21485 0.50263 0.22898 0.51530 0.24777 0.51528 0.25022 0.51176 0.22524 0.51147 0.22395 0.51475 0.24873 0.51473 0.24834 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 N N N 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 0.008034 -0.002143 -0.004552 0.305483 0.295469 -0.182029 0.416708 0.016225 -0.644212 -0.410790 -0.381412 0.068886 0.052870 -0.640970 -0.233627 -0.256147 -0.338575 -0.329512 -0.217916 -0.218844 -0.131781 0.268783 0.290089 0.249615 0.279491 0.268390 0.236928 0.234496 0.263007 0.264583 0.236525 0.236928 0.00000 9.70326200e-01 6.02231824e-01 -1.06885263e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4663 1.5307 -2.7168 3.9758 -110.8650 -113.0917 -127.0641 -8.7305 16.0514 8.8320 6.1419 3.9153 -10.0572 -8.7305 16.0514 8.8320 202.4229 20.0765 -3.2073 6.1055 55.6831 -60.1671 9.9413 -2.8789 -7.2733 -29.9339 -6709.7018 -1902.9098 -297.9248 -377.2345 390.4730 -84.1280 13.0286 28.6359 -56.3414 -1475.3056 -1372.6697 -428.1767 156.7878 62.4680 -4.9574 0 -855.6259942 5.288E-9 2.627E-5 4.5663554,2.9109035,-7.477259,-6.4909237,11.9338516,6.566368 C01 [X(C18H11N3)] 0.9703262 0.6022318 -1.0688526 @ 0.000057407 -0.000021146 -0.000015933 0.000034404 0.000040064 0.000012153 0.000003261 -0.000011307 -0.000020677 -0.000024228 -0.000000586 -0.000029429 0.000037885 0.000019344 0.000041191 -0.000013490 -0.000026785 0.000042443 -0.000002352 -0.000056648 -0.000008411 0.000002382 0.000017679 -0.000002133 -0.000024595 0.000006264 -0.000030392 0.000017404 -0.000020129 -0.000002193 -0.000019620 0.000004512 -0.000023916 -0.000057610 0.000063912 0.000000225 -0.000051842 -0.000048115 -0.000027252 0.000006520 0.000041484 0.000133065 0.000005496 -0.000000140 0.000001682 -0.000014057 -0.000019647 0.000000551 0.000011854 -0.000008893 0.000008124 0.000017080 0.000021599 0.000008283 -0.000025115 0.000043916 0.000004827 -0.000021653 -0.000026264 -0.000005031 0.000031344 -0.000021101 -0.000038392 0.000017270 -0.000013323 0.000000966 -0.000013147 0.000006306 -0.000000343 0.000007899 -0.000011801 -0.000012170 0.000013937 -0.000011649 -0.000013305 0.000010192 -0.000005640 -0.000029375 -0.000008896 0.000002381 0.000002728 -0.000005087 -0.000002724 0.000000169 -0.000006890 0.000011019 0.000001138 0.000003547 0.000003723 -0.000001276 0.000003009 0.000010455 0.000001517 0.000007690 0.000013238 0.000001168 258.21269999999987 AuxInfo=1/0/N:16,15,20,19,11,10,18,17,14,21,9,7,5,4,13,12,8,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.2,21.2/rA:32N2N2N1C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C2HHHHHHHHHHH/rB:;;;s4;s1s4;s5;s2s6;s7s8;s4;s5;s1;s2s12;s7;s10;s11s15;s12;s13;s17;s18s19;s3s14;s9;s10;s11;s14;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000292235 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C18H11N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 258.21269999999987 0 1 AuxInfo=1/0/N:16,15,20,19,11,10,18,17,14,21,9,7,5,4,13,12,8,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.2,21.2/rA:32N2N2N1C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C2HHHHHHHHHHH/rB:;;;s4;s1s4;s5;s2s6;s7s8;s4;s5;s1;s2s12;s7;s10;s11s15;s12;s13;s17;s18s19;s3s14;s9;s10;s11;s14;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16847.inp" -scrdir="/scratch/" chk=000292235-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 000292235 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 14 14 14 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 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000140 0.000034 0.016286 0.004926 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.041567e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1426.3548610325 232 548 232 70 70 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 32 32 32 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 0 258.21269999999987 AuxInfo=1/0/N:16,15,20,19,11,10,18,17,14,21,9,7,5,4,13,12,8,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.2,21.2/rA:32N2N2N1C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C2HHHHHHHHHHH/rB:;;;s4;s1s4;s5;s2s6;s7s8;s4;s5;s1;s2s12;s7;s10;s11s15;s12;s13;s17;s18s19;s3s14;s9;s10;s11;s14;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.889673 0.000000 7.318977 6.721304 0.000000 2.442868 3.782838 5.341713 0.000000 3.748730 4.250614 4.083219 1.440027 0.000000 1.360544 2.470643 6.047968 1.463971 2.512001 0.000000 4.248378 3.688551 3.578151 2.508824 1.464252 2.887834 0.000000 2.457316 1.364635 5.688449 2.518553 2.886899 1.458502 2.468662 0.000000 3.756624 2.414986 4.515267 2.876298 2.471471 2.504917 1.381138 1.443804 0.000000 2.858361 4.973122 6.205929 1.422704 2.477049 2.505122 3.810849 3.824183 4.298867 0.000000 4.906116 5.678049 3.899442 2.463330 1.427435 3.805622 2.530159 4.314230 3.782516 2.827150 0.000000 1.377461 2.471988 8.138888 3.689566 4.849895 2.338121 5.031088 2.749207 4.192170 4.235503 6.121297 0.000000 2.473097 1.377420 7.874753 4.222597 5.055217 2.760097 4.803641 2.335266 3.660448 5.129040 6.450078 1.459032 0.000000 5.778547 4.922139 2.671553 3.913191 2.599325 4.418050 1.530514 3.860042 2.509905 5.076228 2.999633 6.521579 6.157266 0.000000 4.261157 6.218253 6.075874 2.454887 2.854226 3.792819 4.318264 4.973425 5.145880 1.402861 2.449364 5.638147 6.492360 5.276146 0.000000 5.112124 6.512750 5.017644 2.836486 2.464118 4.300456 3.813924 5.168959 4.935585 2.444716 1.403714 6.448790 7.058039 4.403104 1.421502 0.000000 2.426719 3.762125 9.494543 4.869559 6.143744 3.654443 6.439776 4.181219 5.624640 5.112593 7.332708 1.432971 2.495272 7.941627 6.487921 7.480874 0.000000 3.763752 2.427585 9.047058 5.655604 6.460321 4.192452 6.089776 3.654786 4.842504 6.523120 7.866119 2.496346 1.433469 7.349267 7.900423 8.491368 2.861446 0.000000 3.697990 4.222026 10.440967 6.111942 7.298826 4.787160 7.402836 4.995980 6.412321 6.472737 8.560206 2.449040 2.844669 8.851057 7.858895 8.804238 1.394595 2.461018 0.000000 4.223105 3.698210 10.239459 6.443114 7.434988 5.003918 7.252611 4.784214 6.083284 7.081195 8.794988 2.845716 2.448982 8.590247 8.483763 9.253369 2.461596 1.394307 1.437574 0.000000 6.538628 5.836150 1.192920 4.563272 3.232331 5.212062 2.521385 4.773842 3.511878 5.567219 3.259575 7.339024 7.034177 1.478676 5.569791 4.556492 8.732328 8.225564 9.670950 9.445171 0.000000 4.619446 2.596052 4.688292 3.970529 3.478146 3.475426 2.165883 2.167587 1.094879 5.393213 4.690900 4.806953 3.967418 2.727369 6.222121 5.926955 6.210078 4.911237 6.808665 6.253188 3.706715 0.000000 2.481025 5.080329 7.190488 2.161265 3.454078 2.689778 4.668441 4.139813 4.914475 1.093692 3.920530 3.800749 4.936973 6.031786 2.184213 3.447817 4.417053 6.243679 5.808806 6.597484 6.559453 5.985332 0.000000 5.884771 6.298571 3.238427 3.461456 2.191214 4.697603 2.769506 4.962314 4.142484 3.921152 1.094275 7.035174 7.214440 2.631045 3.433874 2.156992 8.302265 8.598733 9.483970 9.615858 2.663451 4.876231 5.014624 0.000000 6.221900 4.837780 3.183981 4.669061 3.498665 4.887566 2.165886 4.020756 2.580073 5.941038 4.074491 6.765110 6.168104 1.104529 6.277266 5.475699 8.197412 7.215000 8.965621 8.530953 2.099506 2.333264 6.825768 3.719771 0.000000 6.251011 5.638798 3.195652 4.222868 2.858658 4.915367 2.183097 4.527404 3.274852 5.225642 2.889380 7.085829 6.822262 1.107788 5.228977 4.218421 8.480037 8.045102 9.444798 9.251773 2.104679 3.556138 6.229563 2.329013 1.774393 0.000000 4.909963 7.137556 6.997559 3.447430 3.949275 4.673653 5.413329 5.948650 6.215918 2.170376 3.439052 6.273133 7.273873 6.342934 1.095064 2.184968 6.940474 8.646371 8.333355 9.099715 6.573426 7.298562 2.525594 4.332175 7.357725 6.244749 0.000000 6.182320 7.588094 5.308368 3.931666 3.453495 5.395635 4.695564 6.236676 5.906559 3.435639 2.167765 7.529208 8.153044 5.028175 2.185153 1.095193 8.527124 9.586413 9.864908 10.342041 5.004661 6.850200 4.355545 2.477370 6.121307 4.702401 2.515077 0.000000 2.631610 4.638158 9.858205 4.962102 6.342597 3.985087 6.867185 4.816626 6.232244 4.892313 7.390057 2.172185 3.476163 8.394973 6.191105 7.330472 1.094307 3.955526 2.182566 3.467499 9.134515 6.940088 4.023218 8.420572 8.771680 8.863930 6.481530 8.322795 0.000000 4.639008 2.631635 9.083298 6.261050 6.873397 4.828580 6.276456 3.988129 4.936968 7.271556 8.299869 3.476499 2.171864 7.379755 8.612024 9.065604 3.955474 1.094293 3.467574 2.183199 8.260782 4.759693 7.108589 8.928187 7.084718 8.114920 9.428913 10.153426 5.049367 0.000000 4.585105 5.317067 11.470840 7.026555 8.272978 5.765715 8.452848 6.069873 7.494287 7.242911 9.488494 3.444526 3.939810 9.916533 8.598517 9.633255 2.161633 3.442394 1.095347 2.192376 10.720957 7.903911 6.473771 10.444945 10.052937 10.492426 8.971095 10.670496 2.523748 4.363901 0.000000 5.318120 4.585721 11.149125 7.525156 8.481835 6.078359 8.222259 5.764285 6.999004 8.176341 9.856007 3.940840 3.444640 9.507632 9.578970 10.341799 3.443018 2.161451 2.192572 1.095335 10.363513 7.057323 7.680275 10.653196 9.369332 10.187683 10.188098 11.431750 4.363613 2.525004 2.509207 0.000000 C18H11N3 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 0 258.21269999999987 AuxInfo=1/0/N:16,15,20,19,11,10,18,17,14,21,9,7,5,4,13,12,8,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.2,21.2/rA:32N2N2N1C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C2HHHHHHHHHHH/rB:;;;s4;s1s4;s5;s2s6;s7s8;s4;s5;s1;s2s12;s7;s10;s11s15;s12;s13;s17;s18s19;s3s14;s9;s10;s11;s14;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6468975 0.1908378 0.1521459 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 57765 LenC2= 9623 LenP2D= 31729. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.84D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 222 222 222 222 222 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -855.412632242050 -855.481884755626 -0.069252513577 -855.507287837589 -0.025403081963 -855.191451147723 0.315836689867 -855.601072084091 -0.409620936368 -855.624273759803 -0.023201675711 -855.625874588774 -0.001600828971 -855.625958982186 -0.000084393412 -855.625973681510 -0.000014699324 -855.625978590340 -0.000004908830 -855.625973317003 0.000005273337 -855.625973300266 0.000000016737 -855.625973557788 -0.000000257523 -855.625973765669 -0.000000207881 -855.625973836355 -0.000000070685 -855.625973839103 -0.000000002748 -855.625973839258 -0.000000000154 -855.625973839284 -0.000000000027 -855.625973839284 0.000000000000 -855.625973839 19 8.513188028510e+02 -4.840146637598e+03 1.706846999875e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777708. IVT= 183250 IEndB= 183250 NGot= 402653184 MDV= 37200029 LenX= 37200029 LenY= 37145764 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= 27028 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371604131. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.15D-14 1.01D-09 XBig12= 1.47D+03 2.29D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.15D-14 1.01D-09 XBig12= 2.28D+02 3.89D+00. 96 vectors produced by pass 2 Test12= 1.15D-14 1.01D-09 XBig12= 1.41D+00 1.16D-01. 96 vectors produced by pass 3 Test12= 1.15D-14 1.01D-09 XBig12= 8.82D-04 4.00D-03. 84 vectors produced by pass 4 Test12= 1.15D-14 1.01D-09 XBig12= 2.46D-07 4.54D-05. 17 vectors produced by pass 5 Test12= 1.15D-14 1.01D-09 XBig12= 3.53D-11 4.45D-07. 3 vectors produced by pass 6 Test12= 1.15D-14 1.01D-09 XBig12= 5.52D-15 7.90D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 488 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 240.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 403.072 -25.966 224.048 5.120 9.306 95.785 842.193 -74.723 509.355 15.275 34.025 171.575 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2527.800S 2018-04-10T06:27:04.000+02:00 -14.02211 -14.02187 -14.02129 -9.96597 -9.96434 -9.96366 -9.96111 -9.96023 -9.95754 -9.95135 -9.93986 -9.93445 -9.92851 -9.92814 -9.92639 -9.92341 -9.92285 -9.92278 -9.92259 -9.92107 -9.91695 -0.91265 -0.84804 -0.84485 -0.81529 -0.78573 -0.76864 -0.73422 -0.70471 -0.69571 -0.68288 -0.67349 -0.62244 -0.59993 -0.57902 -0.55769 -0.55278 -0.52610 -0.50264 -0.49113 -0.47616 -0.47024 -0.44313 -0.43901 -0.43756 -0.41834 -0.41114 -0.40635 -0.39960 -0.39593 -0.39127 -0.38055 -0.36987 -0.35938 -0.33946 -0.33442 -0.32984 -0.32279 -0.32047 -0.31787 -0.30853 -0.29710 -0.29577 -0.28644 -0.26179 -0.25609 -0.24608 -0.22346 -0.21464 -0.20785 -0.12505 -0.08866 -0.05902 -0.04418 -0.03247 -0.02204 -0.01536 -0.00210 0.04083 0.05756 0.09003 0.09536 0.09719 0.10131 0.11582 0.12110 0.12267 0.13137 0.13407 0.13492 0.13946 0.14427 0.14939 0.15704 0.17311 0.17866 0.18578 0.19124 0.19764 0.20996 0.21746 0.21931 0.23087 0.23470 0.24059 0.24313 0.24755 0.25751 0.26543 0.27492 0.28369 0.29068 0.29746 0.29886 0.30621 0.30966 0.31296 0.31932 0.32518 0.32942 0.33138 0.33431 0.34200 0.34685 0.35258 0.35513 0.36263 0.36475 0.37065 0.37434 0.38060 0.38231 0.38854 0.39124 0.39405 0.39991 0.40202 0.40947 0.41535 0.42620 0.43235 0.43798 0.44259 0.45628 0.46526 0.47418 0.48018 0.48688 0.49815 0.50919 0.51562 0.52993 0.53924 0.55230 0.57600 0.58205 0.58878 0.59204 0.60113 0.60797 0.61372 0.62021 0.62579 0.62817 0.64362 0.64742 0.65325 0.67008 0.69698 0.69748 0.72739 0.73625 0.74603 0.76593 0.80073 0.81847 0.83231 0.86892 0.89443 0.91175 0.92963 0.93356 0.95355 0.96691 0.97198 0.98079 0.98908 0.99518 1.01230 1.01924 1.03036 1.06136 1.07850 1.09588 1.12828 1.14408 1.16187 1.17692 1.18342 1.19513 1.23446 1.25098 1.28077 1.30769 1.32457 1.35644 1.39342 1.46386 1.48179 1.50017 1.51828 22.24541 22.33380 22.46794 22.49822 22.53227 22.55427 22.56768 22.58275 22.59734 22.62321 22.63735 22.65432 22.66034 22.69208 22.72299 22.75175 22.75682 22.79005 31.47864 31.55284 31.55826 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 N N N 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 0.008025 -0.002149 -0.004569 0.305515 0.295462 -0.182071 0.416784 0.016244 -0.644257 -0.410820 -0.381434 0.068970 0.052818 -0.640942 -0.233639 -0.256148 -0.338574 -0.329535 -0.217927 -0.218821 -0.131771 0.268791 0.290103 0.249619 0.279495 0.268362 0.236932 0.234488 0.263006 0.264591 0.236531 0.236921 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 N N N C C C C C C C C C C C C C C C C C C 0.008025 -0.002149 -0.004569 0.305515 0.295462 -0.182071 0.416784 0.016244 -0.375465 -0.120716 -0.131814 0.068970 0.052818 -0.093085 0.003293 -0.021660 -0.075568 -0.064944 0.018604 0.018100 -0.131771 0.00000 9.66542527e-01 5.24118100e-01 -1.11267245e+00 4.03071760e+02 -2.59660141e+01 2.24047823e+02 5.11971632e+00 9.30630865e+00 9.57850325e+01 -6.6385 -0.0008 -0.0005 -0.0004 2.2687 8.6573 40.4255 53.2646 69.3279 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 40.4049 53.2589 69.3269 89.2048 143.5017 156.2841 183.2532 195.8041 251.2543 301.9606 312.9126 333.8707 343.8106 364.2681 413.1541 428.2292 438.4364 487.2035 495.9057 515.3369 525.0771 541.9829 561.6045 572.9813 600.2431 608.3976 669.8351 686.4499 723.6978 739.1256 758.9186 774.1311 780.9813 793.1653 826.1514 832.5870 881.9151 885.7232 900.4229 902.5436 933.6448 945.5751 973.2350 977.3983 998.5582 998.9721 1006.6836 1009.5447 1036.0687 1057.5406 1120.6789 1126.6240 1158.1133 1178.0962 1184.1695 1201.5556 1226.1643 1232.1790 1263.5486 1281.3723 1294.4707 1302.7119 1327.9151 1360.7253 1392.7309 1395.9246 1408.0306 1445.7448 1452.5956 1454.9987 1467.4034 1487.0475 1510.3960 1536.1069 1555.7753 1606.3408 1615.4353 1633.1054 2198.4800 2990.2831 3055.6121 3134.9465 3136.2445 3148.4770 3149.0582 3149.4765 3162.6857 3164.3653 3173.4513 3174.0453 8.3304 5.9520 5.7399 5.6341 4.7962 4.9823 4.8250 5.9631 3.7207 5.1791 5.5100 7.2063 5.5630 2.9882 5.7052 3.4524 5.0925 3.7889 7.1223 5.2948 4.3514 5.1863 3.7852 6.8723 5.7992 5.3478 5.4976 5.4479 4.0744 4.9166 5.2822 1.3602 1.6944 2.6275 4.9905 2.4960 3.5636 1.8358 1.9739 2.0731 3.0955 2.0695 1.3519 1.3845 5.9915 1.3308 2.1679 1.3565 3.4131 2.4125 1.6408 1.9240 1.1659 1.1760 1.2819 1.5794 1.7797 1.8841 4.3874 1.8062 2.2525 2.0110 2.3562 3.0572 2.8074 8.6842 4.1398 1.6238 1.7835 2.7204 3.5600 4.1244 6.2857 6.3126 6.5608 6.5937 6.2407 7.5171 12.4325 1.0622 1.0966 1.0857 1.0860 1.0915 1.0908 1.0894 1.0950 1.0959 1.0995 1.1006 0.0080 0.0099 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