Gaussian 09 GINC-KIMIK2022 CBGUSER 000239051 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 236.14599999999984 0 1 AuxInfo=1/0/N:17,18,13,16,12,14,15,10,9,11,5,6,7,4,3,8,1,2/E:(1,2)(6,7)(12,13)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,13.2,17.1,18.1/rA:30O1O1NNN2N2N2NC3C3C3C3CC3C3C3CCHHHHHHHHHHHH/rB:;;;;;;s1s2;s3s4;s5s8s9;s4s6s7;s3s5;s3;s6;s7;s14s15;s14;s15;s4;s12;s13;s13;s13;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14004.inp" -scrdir="/scratch/" chk=000239051.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 000239051 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 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 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 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 2 3 3 3 4 4 4 5 5 6 6 7 7 8 9 12 13 13 13 14 14 15 15 16 17 17 17 18 18 18 8 8 9 12 13 9 11 19 10 12 11 14 11 15 10 10 20 21 22 23 16 17 16 18 24 25 26 27 28 29 30 1.2346 1.2091 1.3919 1.4278 1.4652 1.4079 1.4131 1.0536 1.3982 1.3385 1.3769 1.3697 1.3828 1.3621 1.4477 1.4276 1.0811 1.1113 1.1073 1.1027 1.4028 1.4896 1.4104 1.4881 1.0848 1.1005 1.1023 1.1015 1.1052 1.1001 1.101 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 12 9 9 11 10 11 11 1 1 2 3 3 4 5 5 8 4 4 6 3 3 5 3 3 3 21 21 22 6 6 16 7 7 16 14 14 15 14 14 14 25 25 26 15 15 15 28 28 29 3 3 3 4 4 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 12 13 13 11 19 19 12 14 15 2 10 10 4 10 10 8 9 9 6 7 7 5 20 20 21 22 23 22 23 23 16 17 17 16 18 18 15 24 24 25 26 27 26 27 27 28 29 30 29 30 30 106.9914 127.7265 125.2613 123.5631 113.2546 114.7611 106.0882 116.6404 116.9895 124.5809 114.8247 120.5941 127.2596 105.3394 127.0058 123.4263 110.3704 126.1928 120.6145 114.2149 125.13 111.181 122.5582 126.2592 110.6354 110.8132 110.6886 107.0226 109.1161 108.4609 121.4361 116.7784 121.7855 121.1283 117.0441 121.8265 118.6725 120.8589 120.4666 111.2752 112.5161 111.2016 107.4068 107.3051 106.8608 112.1445 111.525 111.2775 107.1506 106.861 107.6146 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 13 13 9 9 13 13 9 9 9 12 12 12 11 11 19 19 9 9 19 19 12 12 10 10 14 14 11 11 15 15 11 11 1 1 2 2 3 3 4 4 6 6 17 17 6 6 6 16 16 16 7 7 18 18 7 7 7 16 16 16 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 9 9 9 9 12 12 12 12 13 13 13 13 13 13 9 9 9 9 11 11 11 11 10 10 12 12 11 11 14 14 11 11 15 15 10 10 10 10 10 10 10 10 16 16 16 16 17 17 17 17 17 17 16 16 16 16 18 18 18 18 18 18 4 10 4 10 5 20 5 20 21 22 23 21 22 23 3 10 3 10 6 7 6 7 8 9 3 20 4 7 16 17 4 6 16 18 5 9 5 9 5 8 5 8 15 24 15 24 25 26 27 25 26 27 14 24 14 24 28 29 30 28 29 30 174.7902 1.6495 -6.8123 -179.953 -1.7244 178.7036 179.8278 0.2558 -83.2818 35.2604 155.6359 94.8412 -146.6166 -26.241 59.8324 -128.4603 -153.8428 17.8646 -15.7105 166.4924 -161.5844 20.6185 -178.8026 0.0795 0.9987 -179.4487 -177.7893 -0.2459 0.5685 -179.3884 177.4176 -0.2642 0.4561 -179.9268 169.0615 -9.6398 -11.1441 170.1546 -1.1179 177.726 -174.2816 4.5622 -0.3883 -179.8747 179.5664 0.0801 -115.3011 5.2923 125.1323 64.7422 -174.6644 -54.8244 -0.1513 179.3371 -179.7498 -0.2614 1.5044 121.6865 -118.1351 -178.8814 -58.6993 61.4791 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 180 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 30 30 30 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= 8778 NPrTT= 45564 LenC2= 7820 LenP2D= 25738. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.64D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 50 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00014 0.00032 0.00050 0.00583 0.00967 0.01158 0.01495 0.01660 0.01675 0.01723 0.01810 0.01991 0.02127 0.02250 0.02479 0.02567 0.02742 0.04027 0.04422 0.05121 0.06111 0.06738 0.07291 0.07511 0.07607 0.07687 0.09637 0.14846 0.15353 0.15726 0.15806 0.15929 0.16058 0.16090 0.16214 0.16357 0.16509 0.16678 0.16971 0.21733 0.22943 0.23597 0.23864 0.24222 0.24830 0.24877 0.25290 0.25508 0.25942 0.27128 0.27928 0.32364 0.32665 0.32810 0.33107 0.33157 0.33276 0.33432 0.33582 0.33604 0.33659 0.33843 0.34800 0.35369 0.35633 0.36347 0.36542 0.38489 0.39269 0.41120 0.41595 0.42152 0.43068 0.44618 0.46036 0.47364 0.48998 0.50062 0.53338 0.54643 0.55479 0.64834 0.74090 0.90044 RFO step: Lambda=-7.70179211D-10. 1 2 0.00015574 0.00000003 0.00000003 0.00000000 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 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 2.49850 2.42549 2.63490 2.66352 2.78093 2.61756 2.64530 1.95836 2.63053 2.52566 2.58074 2.59560 2.59072 2.57950 2.70501 2.69233 2.05482 2.08043 2.08763 2.08170 2.67311 2.85288 2.68650 2.85047 2.06423 2.08970 2.08678 2.08216 2.08702 2.08248 2.08779 1.86254 2.23982 2.17246 2.27808 1.94908 2.00121 1.82036 2.03074 2.03512 2.15249 2.02813 2.10256 2.24930 1.82230 2.20847 2.15220 1.94996 2.18079 2.09412 1.97721 2.21134 1.96922 2.12371 2.19025 1.90739 1.92328 1.89125 1.90482 1.93542 1.90175 2.11140 2.03154 2.14023 2.10908 2.03473 2.13936 2.06863 2.10747 2.10707 1.92790 1.92309 1.94852 1.86653 1.89430 1.90134 1.92255 1.95209 1.92033 1.90395 1.86160 1.90093 3.08487 0.02481 0.07866 -2.98140 -0.01771 3.12633 2.99510 -0.14404 -1.03592 1.05709 3.13641 2.26312 -1.92705 0.15227 0.75516 -2.48477 -2.76173 0.28153 -0.03609 3.07317 -2.79348 0.31577 -3.10435 0.01485 0.00183 3.14086 3.09749 -0.00705 -0.00180 -3.13765 -3.09644 0.01022 -0.00449 3.13186 2.94363 -0.17258 -0.19504 2.97194 -0.02535 3.09340 -3.08795 0.03081 0.00660 -3.13195 -3.14110 0.00354 -1.10285 0.95563 3.07079 2.04459 -2.18012 -0.06495 -0.00329 3.13525 -3.13932 -0.00077 0.99093 3.11146 -1.05658 -2.15600 -0.03548 2.07967 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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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 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00004 0.00003 0.00001 0.00000 -0.00003 -0.00003 0.00012 0.00013 0.00013 0.00016 0.00017 0.00017 -0.00005 -0.00003 -0.00004 -0.00002 -0.00002 -0.00002 -0.00004 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00002 -0.00002 -0.00003 0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00003 0.00002 0.00005 0.00005 0.00006 0.00004 0.00004 0.00005 0.00000 0.00000 0.00002 0.00002 -0.00025 -0.00022 -0.00023 -0.00026 -0.00023 -0.00025 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00002 -0.00004 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00014 -0.00015 -0.00016 -0.00017 -0.00018 -0.00018 0.00005 0.00004 0.00004 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00002 -0.00003 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00003 -0.00001 0.00001 0.00002 -0.00036 -0.00036 -0.00035 -0.00039 -0.00039 -0.00038 0.00003 0.00001 0.00004 0.00002 -0.00020 -0.00016 -0.00014 -0.00021 -0.00017 -0.00016 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 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 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00001 0.00004 -0.00005 -0.00001 0.00001 0.00001 0.00003 0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00003 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00002 -0.00003 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00004 0.00001 0.00002 -0.00004 -0.00006 0.00002 -0.00001 0.00003 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00003 0.00005 -0.00031 -0.00030 -0.00028 -0.00035 -0.00035 -0.00033 0.00003 0.00002 0.00006 0.00004 -0.00044 -0.00038 -0.00038 -0.00047 -0.00040 -0.00041 2.49851 2.42549 2.63491 2.66352 2.78093 2.61756 2.64530 1.95836 2.63053 2.52566 2.58072 2.59561 2.59074 2.57949 2.70500 2.69233 2.05482 2.08043 2.08763 2.08170 2.67310 2.85288 2.68651 2.85046 2.06423 2.08970 2.08678 2.08216 2.08701 2.08247 2.08780 1.86254 2.23981 2.17247 2.27809 1.94908 2.00120 1.82036 2.03075 2.03512 2.15249 2.02813 2.10256 2.24930 1.82230 2.20847 2.15219 1.94996 2.18079 2.09413 1.97720 2.21134 1.96923 2.12371 2.19025 1.90739 1.92328 1.89125 1.90482 1.93541 1.90175 2.11140 2.03153 2.14024 2.10909 2.03471 2.13937 2.06863 2.10748 2.10707 1.92789 1.92310 1.94852 1.86653 1.89428 1.90135 1.92257 1.95211 1.92032 1.90399 1.86155 1.90093 3.08488 0.02482 0.07868 -2.98138 -0.01772 3.12633 2.99508 -0.14406 -1.03595 1.05707 3.13638 2.26311 -1.92706 0.15226 0.75515 -2.48477 -2.76173 0.28154 -0.03612 3.07315 -2.79351 0.31575 -3.10436 0.01486 0.00183 3.14085 3.09750 -0.00705 -0.00179 -3.13769 -3.09642 0.01024 -0.00452 3.13180 2.94365 -0.17258 -0.19501 2.97195 -0.02536 3.09341 -3.08797 0.03081 0.00658 -3.13195 -3.14107 0.00359 -1.10316 0.95532 3.07051 2.04424 -2.18047 -0.06528 -0.00326 3.13527 -3.13926 -0.00073 0.99049 3.11108 -1.05696 -2.15647 -0.03588 2.07927 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.000780 0.000156 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.053121e-09 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 2 3 3 3 4 4 4 5 5 6 6 7 7 8 9 12 13 13 13 14 14 15 15 16 17 17 17 18 18 18 8 8 9 12 13 9 11 19 10 12 11 14 11 15 10 10 20 21 22 23 16 17 16 18 24 25 26 27 28 29 30 1.3221 1.2835 1.3943 1.4095 1.4716 1.3852 1.3998 1.0363 1.392 1.3365 1.3657 1.3735 1.371 1.365 1.4314 1.4247 1.0874 1.1009 1.1047 1.1016 1.4145 1.5097 1.4216 1.5084 1.0923 1.1058 1.1043 1.1018 1.1044 1.102 1.1048 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 12 9 9 11 10 11 11 1 1 2 3 3 4 5 5 8 4 4 6 3 3 5 3 3 3 21 21 22 6 6 16 7 7 16 14 14 15 14 14 14 25 25 26 15 15 15 28 28 29 3 3 3 4 4 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 12 13 13 11 19 19 12 14 15 2 10 10 4 10 10 8 9 9 6 7 7 5 20 20 21 22 23 22 23 23 16 17 17 16 18 18 15 24 24 25 26 27 26 27 27 28 29 30 29 30 30 106.7159 128.3321 124.4728 130.5244 111.674 114.6609 104.299 116.353 116.604 123.3287 116.2035 120.4675 128.8753 104.41 126.5359 123.3118 111.7247 124.9498 119.9841 113.2858 126.7004 112.8283 121.6796 125.492 109.2852 110.1957 108.3604 109.1382 110.8911 108.9624 120.9746 116.3984 122.6262 120.8414 116.5814 122.5765 118.524 120.7493 120.7264 110.4605 110.1849 111.6418 106.9441 108.5352 108.9385 110.1543 111.8464 110.027 109.0884 106.662 108.9154 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 13 13 9 9 13 13 9 9 9 12 12 12 11 11 19 19 9 9 19 19 12 12 10 10 14 14 11 11 15 15 11 11 1 1 2 2 3 3 4 4 6 6 17 17 6 6 6 16 16 16 7 7 18 18 7 7 7 16 16 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 9 9 9 9 12 12 12 12 13 13 13 13 13 13 9 9 9 9 11 11 11 11 10 10 12 12 11 11 14 14 11 11 15 15 10 10 10 10 10 10 10 10 16 16 16 16 17 17 17 17 17 17 16 16 16 16 18 18 18 18 18 4 10 4 10 5 20 5 20 21 22 23 21 22 23 3 10 3 10 6 7 6 7 8 9 3 20 4 7 16 17 4 6 16 18 5 9 5 9 5 8 5 8 15 24 15 24 25 26 27 25 26 27 14 24 14 24 28 29 30 28 29 176.7498 1.4214 4.5068 -170.8215 -1.0148 179.1257 171.6063 -8.2531 -59.3541 60.5667 179.7029 129.6674 -110.4118 8.7244 43.2675 -142.3667 -158.2352 16.1306 -2.0676 176.0795 -160.0547 18.0925 -177.866 0.8507 0.1049 179.9579 177.4734 -0.4038 -0.1029 -179.7738 -177.4127 0.5855 -0.2571 179.4426 168.6575 -9.8879 -11.1747 170.2798 -1.4527 177.2389 -176.9265 1.7651 0.3782 -179.4473 -179.9718 0.2028 -63.1887 54.7534 175.9436 117.1463 -124.9117 -3.7215 -0.1886 179.6369 -179.8699 -0.0444 56.7763 178.2733 -60.5375 -123.5297 -2.0327 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 236.14599999999984 AuxInfo=1/0/N:17,18,13,16,12,14,15,10,9,11,5,6,7,4,3,8,1,2/E:(1,2)(6,7)(12,13)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,13.2,17.1,18.1/rA:30O1O1NNN2N2N2NC3C3C3C3CC3C3C3CCHHHHHHHHHHHH/rB:;;;;;;s1s2;s3s4;s5s8s9;s4s6s7;s3s5;s3;s6;s7;s14s15;s14;s15;s4;s12;s13;s13;s13;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.163489 0.000000 4.135416 4.535998 0.000000 2.781065 4.329567 2.508500 0.000000 3.559799 2.844203 2.282844 3.679935 0.000000 4.830597 6.061247 3.141892 2.423741 4.900356 0.000000 4.239924 6.131462 4.562232 2.347774 5.924836 2.449386 0.000000 1.234598 1.209113 3.650648 3.131531 2.506199 4.995758 4.986911 0.000000 2.815721 3.635787 1.391909 1.407922 2.320023 2.910606 3.668027 2.564130 0.000000 2.262964 2.310783 2.242025 2.537663 1.398196 4.155725 4.733084 1.447737 1.427574 0.000000 3.834817 5.422848 3.239579 1.413093 4.743032 1.376927 1.382837 4.268691 2.485743 3.694429 0.000000 4.431186 4.124876 1.427830 3.640300 1.338510 4.397762 5.822303 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0 236.14599999999984 AuxInfo=1/0/N:17,18,13,16,12,14,15,10,9,11,5,6,7,4,3,8,1,2/E:(1,2)(6,7)(12,13)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,13.2,17.1,18.1/rA:30O1O1NNN2N2N2NC3C3C3C3CC3C3C3CCHHHHHHHHHHHH/rB:;;;;;;s1s2;s3s4;s5s8s9;s4s6s7;s3s5;s3;s6;s7;s14s15;s14;s15;s4;s12;s13;s13;s13;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.293534 0.000000 4.166946 4.567211 0.000000 2.733576 4.341658 2.507423 0.000000 3.632282 2.855851 2.287928 3.664441 0.000000 4.915625 6.277939 3.208898 2.394865 5.058913 0.000000 4.196630 6.231237 4.555159 2.314379 5.954249 2.445895 0.000000 1.322150 1.283516 3.616987 3.070142 2.485019 5.111070 4.998708 0.000000 2.838721 3.678993 1.394331 1.385156 2.331463 2.985478 3.662779 2.532860 0.000000 2.338467 2.357873 2.227717 2.509620 1.392016 4.287867 4.757258 1.431428 1.424721 0.000000 3.874067 5.577436 3.267471 1.399834 4.828803 1.365669 1.370950 4.334894 2.529425 3.774883 0.000000 4.467042 4.133404 1.409473 3.607756 1.336521 4.505460 5.812364 3.534966 2.249733 2.154762 4.550826 0.000000 5.389438 6.022846 1.471605 3.178530 3.683608 3.019342 4.692443 5.015458 2.579736 3.669585 3.437515 2.549564 0.000000 6.053916 7.527469 4.530243 3.622444 6.408991 1.373532 2.797811 6.371145 4.352368 5.634060 2.327438 5.817470 4.112254 0.000000 5.480858 7.480910 5.557978 3.564780 7.128187 2.801237 1.365013 6.274235 4.835006 5.991172 2.327839 6.870905 5.453796 2.437740 0.000000 6.322732 8.089331 5.578690 4.105268 7.356826 2.426400 2.423633 6.902349 5.145928 6.394437 2.707783 6.905134 5.240349 1.414548 1.421634 0.000000 7.276222 8.485981 5.128509 4.845941 7.055412 2.451450 4.306441 7.407498 5.283235 6.519092 3.696404 6.291716 4.487051 1.509680 3.847841 2.565702 0.000000 6.248468 8.400784 6.940624 4.756863 8.386099 4.308628 2.445652 7.233198 6.105620 7.160653 3.697638 8.232889 6.869974 3.844971 1.508404 2.570121 5.134938 0.000000 1.967496 3.954151 3.321606 1.036319 3.967598 3.271788 2.419685 2.692973 2.013186 2.638868 2.060114 4.213850 4.135205 4.368987 3.769498 4.595795 5.693265 4.706889 0.000000 5.538587 5.009884 2.186031 4.601074 2.157817 5.198457 6.729941 4.552159 3.283686 3.214872 5.428660 1.087365 2.832266 6.432366 7.714109 7.616663 6.698774 9.116604 5.265789 0.000000 5.637444 6.462809 2.108979 3.170805 4.342405 2.199139 4.240633 5.400955 2.899552 4.141155 2.986758 3.302134 1.100917 3.130309 4.784350 4.356657 3.388979 6.251338 4.201951 3.634731 0.000000 5.511028 6.379571 2.123329 3.246200 4.220397 3.365893 4.574387 5.303068 2.922849 4.064072 3.514240 3.208121 1.104725 4.381138 5.360791 5.305938 4.927735 6.665036 4.103338 3.529540 1.797193 0.000000 6.239133 6.560995 2.097711 4.223153 3.931393 3.955039 5.781209 5.691072 3.431762 4.277209 4.510357 2.624333 1.101588 4.942197 6.489689 6.157671 5.043957 7.920974 5.156603 2.454083 1.813956 1.795774 0.000000 7.360275 9.132131 6.597684 5.197245 8.407696 3.414862 3.411184 7.962648 6.223388 7.468027 3.800104 7.919254 6.160339 2.184995 2.191152 1.092344 2.806786 2.811600 5.663410 8.584166 5.216298 6.222501 7.013466 0.000000 7.654655 8.781153 4.954293 5.076451 7.037812 2.778817 4.793609 7.690341 5.366097 6.650773 4.054795 6.105461 4.036211 2.160813 4.462151 3.269367 1.105820 5.772176 6.010908 6.374730 2.965803 4.423032 4.444124 3.540463 0.000000 7.203649 8.168054 5.025002 4.987446 6.736047 2.715348 4.784050 7.195215 5.219101 6.304231 4.007586 6.020333 4.573197 2.156163 4.486797 3.308669 1.104279 5.814639 5.840106 6.385412 3.507801 5.229110 5.027037 3.608643 1.775962 0.000000 8.133315 9.439766 6.216405 5.751222 8.130793 3.385357 4.849941 8.357213 6.307175 7.543293 4.496825 7.391107 5.548034 2.172581 4.097799 2.684870 1.101831 5.158764 6.526097 7.796897 4.452876 5.915279 6.091093 2.471735 1.792070 1.795342 0.000000 6.366592 8.596797 7.119976 4.918996 8.577731 4.789521 2.725219 7.405576 6.289764 7.346859 4.022622 8.421029 7.005598 4.479992 2.154749 3.305728 5.807453 1.104402 4.789255 9.304261 6.509575 6.630517 8.065335 3.601796 6.291319 6.566612 5.891985 0.000000 7.287755 9.394801 7.722539 5.682132 9.278343 4.854967 3.380801 8.231795 6.990119 8.097519 4.499707 9.044307 7.520694 4.095821 2.174121 2.689917 5.159824 1.101999 5.727657 9.877537 6.796465 7.343418 8.525580 2.477426 5.827162 5.899168 4.948318 1.797253 0.000000 5.943874 8.100524 7.261403 4.921704 8.448471 4.784527 2.749359 7.017135 6.266911 7.152178 4.033054 8.463228 7.399500 4.460743 2.153445 3.280007 5.778380 1.104813 4.682715 9.411481 6.826138 7.265226 8.471691 3.559829 6.519112 6.306495 5.833509 1.772008 1.795654 0.000000 0.6865194 0.2624769 0.2037713 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= 199 199 199 199 199 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 8778 NPrTT= 45564 LenC2= 7809 LenP2D= 25623. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.57D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 199 199 199 199 199 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -865.637735082475 -865.584838211208 0.052896871267 -865.881330983870 -0.296492772663 -865.345316710429 0.536014273441 -865.979081334127 -0.633764623698 -866.032486407780 -0.053405073653 -866.037793245591 -0.005306837811 -866.038831450932 -0.001038205341 -866.038898620547 -0.000067169615 -866.038906876174 -0.000008255627 -866.038838425165 0.000068451009 -866.038837455375 0.000000969790 -866.038838747683 -0.000001292308 -866.038838910383 -0.000000162700 -866.038839088849 -0.000000178466 -866.038839096702 -0.000000007853 -866.038839097069 -0.000000000367 -866.038839097083 -0.000000000014 -866.038839097089 -0.000000000006 -866.038839097 19 8.626864812735e+02 -4.613881843237e+03 1.588580577946e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 939524096 MDV= 720753686 LenX= 720753686 LenY= 720711629 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.07274385e+00 -1.41923443e+00 2.96597898e+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 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.082777395 -0.029850204 -0.047527887 0.072221929 0.064666315 -0.035236362 0.009813892 0.004845240 0.002455711 -0.001201079 0.011463892 0.001413379 0.000828805 0.003325936 -0.003869358 0.007503844 -0.000773011 -0.013283098 0.013549518 -0.000620193 -0.000661023 0.006568498 -0.034046234 0.074117341 -0.000707917 0.000170491 -0.014598667 0.008008005 -0.010101550 0.025350575 -0.013983696 -0.006963187 0.001314339 -0.019576056 -0.002924710 -0.012016764 -0.007461701 -0.002124427 0.008967530 0.008172308 -0.000217312 -0.004935494 0.008312858 -0.000093556 -0.003120159 -0.002833252 -0.000103940 0.000022232 0.002756280 0.005735727 0.013794107 -0.009937824 -0.003166408 -0.013180075 0.001033757 0.000651928 0.017414820 0.002290291 -0.000596262 0.003280717 0.002816081 -0.003163130 -0.005451322 0.003076262 0.002819890 -0.000982072 0.003162339 0.000795835 -0.003246546 -0.004955508 0.000572244 0.003066016 -0.002723057 -0.002373868 0.001963550 0.000844267 -0.001324181 -0.003651950 -0.003052402 0.001334604 0.000342342 0.003606148 0.000918874 0.003354990 -0.002726105 -0.001464563 0.003161436 -0.002629088 0.002605760 0.001741692 0.082777395 0.018626901 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -866.059139046739 -866.059243001993 -0.000103955254 -866.059190636046 0.000052365947 -866.059184561198 0.000006074848 -866.059191349174 -0.000006787976 -866.059191233536 0.000000115638 -866.059191436304 -0.000000202768 -866.059191441818 -0.000000005513 -866.059191442170 -0.000000000352 -866.059191442243 -0.000000000074 -866.059191442257 -0.000000000014 -866.059191442 11 8.623119606553e+02 -4.596053363211e+03 1.579872990497e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 939524096 MDV= 720753686 LenX= 720753686 LenY= 720711629 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13274 0.85890 0.98254 0.94421 0.92695 1.15023 1.21423 0.24201 0.41455 0.41657 1.13278 0.85880 0.99414 0.93226 1.05144 0.99033 1.23953 0.28620 0.30929 0.38648 1.15923 0.83100 0.83552 0.69163 0.98789 1.07193 1.01672 0.10517 0.30748 0.14096 1.15908 0.83116 0.82343 0.72912 0.94273 1.16517 1.03171 0.03901 0.44406 0.20584 1.15985 0.83023 0.89709 0.75168 1.06538 0.91426 0.92183 0.21343 0.24183 0.00921 1.15968 0.83037 0.87907 0.74962 1.09096 0.89590 0.96457 0.21424 0.30579 0.00785 1.15972 0.83033 0.88450 0.75032 0.91899 0.89064 1.13083 -0.11344 0.29189 0.29893 1.15963 0.83054 0.89231 0.62904 0.95158 0.97624 0.99385 0.06700 0.23699 0.18648 1.17426 0.81429 0.76298 0.21063 0.87220 0.86489 0.84740 -0.01467 0.13992 0.00473 1.17416 0.81418 0.75490 0.35314 0.87449 0.91543 0.83062 0.11306 0.20428 0.00065 1.17437 0.81430 0.78085 0.26871 0.86158 0.80594 0.87940 0.04852 0.18981 0.22925 1.17437 0.81427 0.77810 0.41471 0.81976 0.84514 0.91534 0.09499 0.19649 0.15241 1.17422 0.81436 0.73556 0.72660 0.97045 0.89298 0.83807 0.17688 0.15882 0.13649 1.17451 0.81401 0.77840 0.33338 0.88144 0.73130 0.91467 0.00501 0.18260 -0.09388 1.17451 0.81402 0.77883 0.34345 0.88861 0.72531 0.91292 -0.13429 0.19124 0.06522 1.17432 0.81407 0.74951 0.52010 0.93049 0.80697 0.90369 0.20648 0.25474 0.09698 1.17418 0.81429 0.72549 0.72153 0.94159 0.92966 0.86751 0.23017 0.21929 0.14622 1.17418 0.81428 0.72556 0.72366 0.88506 0.93553 0.91990 0.16157 0.22772 0.19912 0.46121 0.15760 0.51012 0.22469 0.49913 0.19568 0.50852 0.24664 0.51094 0.26369 0.51297 0.23848 0.50510 0.25637 0.50436 0.24234 0.51028 0.25941 0.50411 0.24451 0.51051 0.26683 0.50356 0.24126 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 O O N N N N N N C C C C C C C C C C H H H H H H H H H H H H -0.282931 -0.181254 -0.147524 -0.371316 -0.004790 -0.098047 -0.042708 0.076334 0.323365 -0.034908 -0.052736 -0.205593 -0.624440 0.278564 0.240167 -0.457346 -0.769931 -0.766583 0.381191 0.265191 0.305192 0.244839 0.225371 0.248553 0.238523 0.253296 0.230312 0.251382 0.222652 0.255174 0.00000 -2.24615313e+00 -1.49829282e+00 3.22632419e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.7092 -3.8083 8.2005 10.6932 -103.6905 -105.7028 -114.8976 -11.5132 15.9473 4.6280 4.4064 2.3942 -6.8006 -11.5132 15.9473 4.6280 -178.8566 36.7850 186.2837 -16.0031 -31.1709 105.1463 -57.4430 -13.7195 43.3279 12.7477 -4428.0698 -433.8833 -2299.4057 -313.4089 730.5728 -207.5835 168.3541 584.9694 248.0096 -859.6229 -1129.0135 -446.1246 124.6843 197.7790 -157.4456 0 -866.0591914 9.499E-9 4.497E-6 3.2760837,1.7800062,-5.0560899,-8.5598141,11.8563976,3.4407856 C01 [X(C10H12N6O2)] -2.2461531 -1.4982928 3.2263242 @ -0.000004469 0.000002590 -0.000000887 -0.000004811 0.000003140 0.000005576 0.000002078 0.000003089 0.000003684 0.000000475 0.000001446 -0.000000598 0.000000771 0.000005996 0.000004521 -0.000000552 -0.000004142 -0.000011146 -0.000010510 -0.000004600 -0.000004366 0.000010071 0.000010818 0.000003643 -0.000000715 0.000003113 -0.000000150 -0.000001558 0.000003269 -0.000000286 0.000008975 0.000005143 0.000014725 -0.000000820 0.000005672 0.000000098 -0.000000532 0.000002064 -0.000001374 -0.000008886 -0.000002424 0.000000542 0.000004530 -0.000000549 -0.000007500 0.000002404 -0.000004511 0.000003988 -0.000002356 -0.000002639 -0.000001296 -0.000000441 -0.000007297 0.000009527 0.000000660 0.000001570 0.000000982 -0.000000255 0.000005261 0.000002002 0.000000546 0.000000067 0.000000328 0.000002185 0.000001312 -0.000000442 0.000000612 0.000002174 0.000000888 -0.000000580 -0.000005986 -0.000003062 -0.000000963 -0.000003882 -0.000000702 -0.000002452 -0.000003663 0.000000855 -0.000002353 -0.000005977 -0.000001059 0.000003710 -0.000001478 -0.000007960 0.000002854 -0.000004729 -0.000004595 0.000002384 -0.000004847 -0.000005934 236.14599999999984 AuxInfo=1/0/N:17,18,13,16,12,14,15,10,9,11,5,6,7,4,3,8,1,2/E:(1,2)(6,7)(12,13)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,13.2,17.1,18.1/rA:30O1O1NNN2N2N2NC3C3C3C3CC3C3C3CCHHHHHHHHHHHH/rB:;;;;;;s1s2;s3s4;s5s8s9;s4s6s7;s3s5;s3;s6;s7;s14s15;s14;s15;s4;s12;s13;s13;s13;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000239051 EM64L-G09RevD.01 10-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C10H12N6O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 236.14599999999984 0 1 AuxInfo=1/0/N:17,18,13,16,12,14,15,10,9,11,5,6,7,4,3,8,1,2/E:(1,2)(6,7)(12,13)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,13.2,17.1,18.1/rA:30O1O1NNN2N2N2NC3C3C3C3CC3C3C3CCHHHHHHHHHHHH/rB:;;;;;;s1s2;s3s4;s5s8s9;s4s6s7;s3s5;s3;s6;s7;s14s15;s14;s15;s4;s12;s13;s13;s13;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32399.inp" -scrdir="/scratch/" chk=000239051-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 000239051 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 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 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 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000110 0.000037 0.134167 0.025394 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.314899e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1287.8092333453 204 480 204 65 65 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 30 30 30 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 0 236.14599999999984 AuxInfo=1/0/N:17,18,13,16,12,14,15,10,9,11,5,6,7,4,3,8,1,2/E:(1,2)(6,7)(12,13)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,13.2,17.1,18.1/rA:30O1O1NNN2N2N2NC3C3C3C3CC3C3C3CCHHHHHHHHHHHH/rB:;;;;;;s1s2;s3s4;s5s8s9;s4s6s7;s3s5;s3;s6;s7;s14s15;s14;s15;s4;s12;s13;s13;s13;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.293534 0.000000 4.166946 4.567212 0.000000 2.733575 4.341658 2.507423 0.000000 3.632282 2.855851 2.287929 3.664441 0.000000 4.915624 6.277939 3.208897 2.394864 5.058913 0.000000 4.196629 6.231237 4.555158 2.314379 5.954249 2.445896 0.000000 1.322150 1.283516 3.616987 3.070142 2.485018 5.111070 4.998708 0.000000 2.838722 3.678993 1.394330 1.385156 2.331463 2.985478 3.662779 2.532860 0.000000 2.338467 2.357873 2.227718 2.509620 1.392017 4.287867 4.757258 1.431427 1.424722 0.000000 3.874067 5.577437 3.267471 1.399834 4.828804 1.365669 1.370950 4.334895 2.529426 3.774883 0.000000 4.467042 4.133404 1.409473 3.607755 1.336522 4.505460 5.812364 3.534966 2.249733 2.154762 4.550826 0.000000 5.389438 6.022846 1.471605 3.178529 3.683608 3.019341 4.692444 5.015458 2.579736 3.669586 3.437515 2.549564 0.000000 6.053916 7.527469 4.530243 3.622444 6.408992 1.373532 2.797811 6.371145 4.352368 5.634060 2.327438 5.817471 4.112254 0.000000 5.480857 7.480910 5.557977 3.564780 7.128187 2.801237 1.365013 6.274234 4.835006 5.991171 2.327838 6.870904 5.453796 2.437740 0.000000 6.322732 8.089331 5.578689 4.105267 7.356825 2.426400 2.423633 6.902349 5.145928 6.394437 2.707782 6.905133 5.240349 1.414548 1.421634 0.000000 7.276221 8.485981 5.128508 4.845941 7.055412 2.451449 4.306441 7.407498 5.283235 6.519092 3.696404 6.291716 4.487052 1.509679 3.847841 2.565702 0.000000 6.248468 8.400784 6.940624 4.756863 8.386100 4.308628 2.445652 7.233198 6.105620 7.160653 3.697637 8.232888 6.869974 3.844970 1.508404 2.570122 5.134937 0.000000 1.967496 3.954152 3.321606 1.036318 3.967598 3.271787 2.419684 2.692973 2.013186 2.638868 2.060114 4.213849 4.135204 4.368986 3.769497 4.595794 5.693264 4.706889 0.000000 5.538587 5.009885 2.186031 4.601074 2.157818 5.198457 6.729941 4.552159 3.283686 3.214873 5.428660 1.087365 2.832266 6.432366 7.714109 7.616662 6.698773 9.116603 5.265788 0.000000 5.637444 6.462809 2.108979 3.170804 4.342406 2.199139 4.240633 5.400955 2.899551 4.141155 2.986758 3.302134 1.100917 3.130309 4.784350 4.356656 3.388979 6.251337 4.201951 3.634730 0.000000 5.511028 6.379572 2.123329 3.246200 4.220397 3.365892 4.574387 5.303069 2.922849 4.064072 3.514240 3.208120 1.104725 4.381139 5.360791 5.305938 4.927735 6.665036 4.103338 3.529540 1.797192 0.000000 6.239132 6.560995 2.097711 4.223153 3.931393 3.955038 5.781208 5.691071 3.431761 4.277210 4.510357 2.624333 1.101588 4.942197 6.489689 6.157670 5.043956 7.920974 5.156602 2.454083 1.813956 1.795774 0.000000 7.360275 9.132132 6.597684 5.197244 8.407697 3.414863 3.411184 7.962649 6.223388 7.468027 3.800104 7.919253 6.160339 2.184995 2.191152 1.092344 2.806786 2.811600 5.663409 8.584165 5.216298 6.222501 7.013465 0.000000 7.654654 8.781153 4.954292 5.076450 7.037812 2.778817 4.793609 7.690340 5.366096 6.650773 4.054795 6.105461 4.036211 2.160813 4.462151 3.269366 1.105820 5.772175 6.010908 6.374729 2.965803 4.423031 4.444123 3.540463 0.000000 7.203648 8.168054 5.025002 4.987446 6.736047 2.715348 4.784051 7.195215 5.219101 6.304231 4.007586 6.020333 4.573197 2.156164 4.486797 3.308669 1.104280 5.814640 5.840105 6.385411 3.507801 5.229110 5.027037 3.608644 1.775962 0.000000 8.133314 9.439767 6.216404 5.751222 8.130793 3.385357 4.849941 8.357213 6.307175 7.543294 4.496824 7.391107 5.548035 2.172581 4.097799 2.684869 1.101832 5.158764 6.526096 7.796897 4.452876 5.915279 6.091092 2.471735 1.792070 1.795343 0.000000 6.366591 8.596796 7.119975 4.918996 8.577730 4.789520 2.725219 7.405576 6.289764 7.346858 4.022621 8.421028 7.005598 4.479992 2.154749 3.305728 5.807452 1.104402 4.789254 9.304260 6.509575 6.630517 8.065334 3.601796 6.291318 6.566612 5.891985 0.000000 7.287754 9.394801 7.722539 5.682132 9.278343 4.854967 3.380801 8.231795 6.990119 8.097519 4.499707 9.044307 7.520694 4.095821 2.174122 2.689918 5.159824 1.101999 5.727657 9.877537 6.796465 7.343418 8.525580 2.477426 5.827162 5.899169 4.948318 1.797253 0.000000 5.943874 8.100525 7.261403 4.921704 8.448472 4.784528 2.749359 7.017136 6.266911 7.152178 4.033055 8.463228 7.399500 4.460743 2.153445 3.280008 5.778380 1.104813 4.682715 9.411482 6.826138 7.265227 8.471691 3.559829 6.519112 6.306496 5.833509 1.772008 1.795654 0.000000 C10H12N6O2 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 0 236.14599999999984 AuxInfo=1/0/N:17,18,13,16,12,14,15,10,9,11,5,6,7,4,3,8,1,2/E:(1,2)(6,7)(12,13)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,13.2,17.1,18.1/rA:30O1O1NNN2N2N2NC3C3C3C3CC3C3C3CCHHHHHHHHHHHH/rB:;;;;;;s1s2;s3s4;s5s8s9;s4s6s7;s3s5;s3;s6;s7;s14s15;s14;s15;s4;s12;s13;s13;s13;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6865195 0.2624769 0.2037713 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= 8778 NPrTT= 45564 LenC2= 7809 LenP2D= 25623. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.57D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 199 199 199 199 199 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -865.644088213358 -865.774693719534 -0.130605506176 -865.781793491658 -0.007099772123 -864.582320132366 1.199473359292 -865.930265538646 -1.347945406281 -866.034147762101 -0.103882223455 -866.055080733550 -0.020932971449 -866.058676740037 -0.003596006487 -866.059122271296 -0.000445531259 -866.059184329726 -0.000062058430 -866.059195689924 -0.000011360199 -866.059192516724 0.000003173201 -866.059196073662 -0.000003556938 -866.059196188327 -0.000000114665 -866.059196323065 -0.000000134738 -866.059196340334 -0.000000017269 -866.059196341259 -0.000000000925 -866.059196341337 -0.000000000078 -866.059196341339 -0.000000000002 -866.059196341 19 8.623118994050e+02 -4.596053114116e+03 1.579872785024e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078207. IVT= 146242 IEndB= 146242 NGot= 402653184 MDV= 183882438 LenX= 183882438 LenY= 183840381 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= 20910 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222940972. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 9.72D-15 1.08D-09 XBig12= 7.88D+02 1.85D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.72D-15 1.08D-09 XBig12= 6.75D+02 8.61D+00. 90 vectors produced by pass 2 Test12= 9.72D-15 1.08D-09 XBig12= 1.84D+00 1.61D-01. 90 vectors produced by pass 3 Test12= 9.72D-15 1.08D-09 XBig12= 1.83D-03 3.10D-03. 70 vectors produced by pass 4 Test12= 9.72D-15 1.08D-09 XBig12= 2.53D-07 4.36D-05. 17 vectors produced by pass 5 Test12= 9.72D-15 1.08D-09 XBig12= 2.30D-11 8.01D-07. 3 vectors produced by pass 6 Test12= 9.72D-15 1.08D-09 XBig12= 2.39D-15 7.36D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 450 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 258.522 -0.068 185.846 -8.157 2.484 92.396 517.492 15.208 391.006 -48.586 9.996 167.875 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1775.800S 2018-01-10T21:44:11.000+01:00 -18.78419 -18.78046 -14.19699 -14.09268 -14.06105 -14.02302 -14.01855 -14.01819 -10.02753 -10.01757 -9.98267 -9.98099 -9.97987 -9.97906 -9.95433 -9.93088 -9.91713 -9.90988 -1.08966 -0.97891 -0.94679 -0.93215 -0.88156 -0.84951 -0.84184 -0.76003 -0.73336 -0.70031 -0.69494 -0.65788 -0.64728 -0.61995 -0.57971 -0.55565 -0.54100 -0.50905 -0.50036 -0.47704 -0.46880 -0.46283 -0.44829 -0.44414 -0.43847 -0.42940 -0.42817 -0.40461 -0.39530 -0.39107 -0.38946 -0.38520 -0.37729 -0.36736 -0.36661 -0.35225 -0.31885 -0.28422 -0.27636 -0.27053 -0.25706 -0.24876 -0.24696 -0.24268 -0.22457 -0.22091 -0.20642 -0.11855 -0.08916 -0.06635 -0.03391 0.01456 0.05254 0.05535 0.06352 0.07561 0.08522 0.08627 0.08960 0.09229 0.10178 0.12042 0.12411 0.13386 0.14144 0.14440 0.14860 0.15035 0.15247 0.16147 0.16246 0.16995 0.17930 0.18529 0.20468 0.21110 0.22139 0.22506 0.23043 0.23556 0.24288 0.24917 0.25325 0.25839 0.26325 0.27525 0.27630 0.29125 0.29690 0.30276 0.30778 0.31586 0.33496 0.33794 0.34167 0.35018 0.36835 0.37007 0.38365 0.39096 0.39564 0.40013 0.41769 0.41985 0.42512 0.43324 0.44026 0.45661 0.47453 0.48512 0.50998 0.52585 0.53592 0.54161 0.55340 0.56016 0.56260 0.57307 0.58978 0.60701 0.61802 0.63374 0.64595 0.67274 0.69189 0.70392 0.71074 0.73792 0.75524 0.76847 0.78084 0.78517 0.80379 0.82566 0.83999 0.85749 0.86679 0.87521 0.88419 0.90171 0.91018 0.93977 0.94376 0.96436 0.99459 1.01814 1.02937 1.05001 1.05799 1.06342 1.07375 1.10797 1.11907 1.13878 1.16944 1.18807 1.20508 1.25342 1.28444 1.29272 1.32671 1.37424 1.38147 1.44073 1.45240 1.52064 1.56852 1.74788 22.32695 22.38827 22.42602 22.45730 22.48729 22.53213 22.60623 22.62583 22.63444 22.68743 31.34144 31.43946 31.46491 31.51797 31.52647 31.54102 41.46636 41.56176 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 O O N N N N N N C C C C C C C C C C H H H H H H H H H H H H -0.282930 -0.181242 -0.147385 -0.371304 -0.004807 -0.098076 -0.042807 0.076344 0.323242 -0.034818 -0.052703 -0.205691 -0.624475 0.278611 0.240270 -0.457394 -0.769937 -0.766581 0.381170 0.265239 0.305195 0.244834 0.225411 0.248539 0.238524 0.253291 0.230302 0.251371 0.222644 0.255163 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 O O N N N N N N C C C C C C C C C C -0.282930 -0.181242 -0.147385 0.009866 -0.004807 -0.098076 -0.042807 0.076344 0.323242 -0.034818 -0.052703 0.059548 0.150966 0.278611 0.240270 -0.208855 -0.047820 -0.037403 0.00000 3.37298135e+00 2.39850952e+00 -7.54057618e-01 2.58521729e+02 -6.78147775e-02 1.85845968e+02 -8.15716861e+00 2.48401645e+00 9.23959600e+01 -4.3872 0.0005 0.0008 0.0008 3.6273 4.7712 25.2786 45.0598 51.4412 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.2764 45.0559 51.4399 57.5377 73.9378 94.9673 116.4594 124.0514 165.7764 169.1319 210.1600 218.4117 239.3876 261.3769 270.5410 301.0638 316.2705 371.8582 410.0925 463.0812 528.6303 542.2898 555.4840 557.1758 619.4403 626.9208 631.1954 668.1294 704.5312 726.2306 744.8317 769.9152 778.2621 799.4749 818.8212 862.7485 910.9744 954.8308 967.8884 991.8654 1022.0196 1038.3458 1045.5266 1048.2005 1074.8061 1134.7330 1154.3911 1179.0273 1197.2599 1252.4807 1272.3988 1288.9440 1309.7845 1334.4722 1344.1303 1366.4857 1392.9948 1395.7599 1400.0505 1414.8686 1433.1689 1451.6331 1453.8005 1456.8997 1458.9797 1464.1023 1466.9188 1501.4896 1520.9828 1529.1733 1563.4882 1598.7572 2991.0232 2992.1446 2995.7454 3075.3500 3081.8072 3086.5800 3109.6236 3109.8661 3117.2502 3174.3385 3239.8047 3329.1129 4.3514 4.5737 1.0374 1.0864 5.2090 9.0412 1.0960 4.0768 6.6780 3.1320 4.0051 5.5945 5.0007 3.9402 3.9565 3.9318 5.2789 5.1514 5.8752 3.8838 6.1830 5.4016 4.4666 4.4183 3.3159 7.5808 3.6989 6.5380 5.2858 6.7587 4.9783 3.9361 1.5317 4.7098 2.3639 1.2667 4.1498 5.0058 3.7890 3.0075 1.4968 1.9502 1.6605 1.5888 2.9089 1.3184 6.4605 1.5717 2.1707 5.8876 2.7244 3.9536 4.5037 3.7397 6.2800 5.0758 1.5786 1.5598 2.2685 1.5556 3.1918 1.5704 1.0523 1.0696 1.5715 1.2538 1.1193 1.1158 2.4411 4.0237 5.0735 4.7059 1.0373 1.0341 1.0369 1.0964 1.0969 1.1016 1.1004 1.1004 1.1021 1.0935 1.0990 1.0755 0.0016 0.0055 0.0016 0.0021 0.0168 0.0480 0.0088 0.0370 0.1081 0.0528 0.1042 0.1572 0.1688 0.1586 0.1706 0.2100 0.3111 0.4197 0.5822 0.4907 1.0180 0.9359 0.8120 0.8081 0.7496 1.7555 0.8683 1.7196 1.5458 2.1002 1.6272 1.3747 0.5466 1.7736 0.9338 0.5555 2.0290 2.6889 2.0913 1.7433 0.9211 1.2388 1.0694 1.0285 1.9799 1.0002 5.0725 1.2873 1.8333 5.4417 2.5988 3.8700 4.5522 3.9238 6.6848 5.5843 1.8048 1.7903 2.6198 1.8347 3.8626 1.9498 1.3104 1.3376 1.9709 1.5835 1.4190 1.4822 3.3272 5.5436 7.3071 7.0870 5.4678 5.4547 5.4825 6.1095 6.1380 6.1834 6.2694 6.2704 6.3097 6.4919 6.7968 7.0227 1.4282 1.6258 0.8157 0.9350 0.6296 0.3212 0.6539 1.5756 5.0544 0.6654 2.7555 5.8765 4.2876 0.5603 3.8015 2.1738 0.4466 1.3214 1.6430 2.1812 9.0897 2.6363 0.6613 1.4873 7.4779 12.6161 5.2555 0.5966 8.0398 19.0788 15.1261 25.0763 22.1891 28.0138 79.2736 14.6450 6.5412 7.7894 3.5052 16.9630 1.7238 18.0595 23.2671 0.1129 6.6915 4.4795 142.0307 3.7163 31.5993 1.5316 6.1630 13.0631 10.3500 37.0888 483.0025 162.6041 67.8779 43.7563 22.4766 3.5779 28.2477 34.7794 14.9991 22.9023 35.5450 234.2426 45.7087 6.4065 122.4173 445.3125 169.8043 588.5876 20.9223 35.4362 8.5187 10.7255 8.2254 18.6195 0.0380 38.1255 2.3562 5.4149 0.1136 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