Gaussian 09 GINC-KIMIK2032 CBGUSER 000251939 EM64L-G09RevD.01 8-Feb-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 286.26599999999985 0 1 AuxInfo=1/0/N:19,14,15,10,11,17,18,12,9,13,16,7,6,8,3,4,5,1,2/E:(2,3)(4,5)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,15.1,16.1,17.1/rA:28SSO1O1O1NN2NC3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;;s4s5;s1;s9;s9;s8;s1s2;s10s12;s11s12;s2s6s7;s7s13;s3s6;s18;s10;s11;s14;s15;s17;s6;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10084.inp" -scrdir="/scratch/" chk=000251939.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 000251939 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 32 32 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 4 5 6 6 6 7 7 8 9 9 10 10 11 11 12 12 13 14 15 17 18 19 19 19 9 13 13 16 18 8 8 16 18 25 16 17 12 10 11 14 20 15 21 14 15 17 22 23 24 19 26 27 28 1.7577 1.7124 1.7471 1.7974 1.1993 1.221 1.221 1.3859 1.4492 1.0257 1.3318 1.4004 1.4756 1.3974 1.4035 1.3953 1.0918 1.3923 1.0922 1.404 1.4065 1.3715 1.096 1.096 1.0925 1.5 1.0991 1.1055 1.0992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 13 16 16 18 16 4 4 5 1 1 10 9 9 14 9 9 15 8 8 14 1 1 2 10 10 12 11 11 12 2 2 6 7 7 13 3 3 6 18 18 18 26 26 27 1 2 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 13 16 18 25 25 17 5 12 12 10 11 11 14 20 20 15 21 21 14 15 15 2 17 17 12 22 22 12 23 23 6 7 7 13 24 24 6 19 19 26 27 28 27 28 28 106.3649 89.5273 125.413 116.3226 118.264 111.5534 124.6555 117.6664 117.678 123.6972 114.866 121.4353 119.4092 121.1546 119.4362 119.3589 120.9743 119.6668 119.4697 119.376 121.1543 122.3493 127.4202 110.0069 119.3263 120.8936 119.7801 119.3157 121.0145 119.6698 118.228 112.6663 129.1056 116.246 117.0734 126.6805 122.2495 126.0761 111.6732 112.8944 109.6331 112.8671 106.4854 108.0802 106.4928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 9 9 16 16 13 13 18 18 25 25 16 16 25 25 17 17 16 16 4 4 5 5 1 1 11 11 1 1 10 10 9 9 20 20 9 9 21 21 8 8 15 15 8 8 14 14 1 1 2 2 3 3 3 6 6 6 1 1 1 1 2 2 2 2 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 18 18 18 18 18 18 9 9 13 13 13 13 16 16 16 16 16 16 18 18 18 18 16 16 17 17 12 12 12 12 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 10 11 2 17 1 17 6 7 2 7 2 7 3 19 3 19 2 6 13 24 14 15 14 15 14 20 14 20 15 21 15 21 12 22 12 22 12 23 12 23 10 22 10 22 11 23 11 23 7 24 7 24 26 27 28 26 27 28 3.8701 -176.5769 92.3004 -93.6896 174.9903 0.0505 -179.9818 -0.0595 -176.4016 3.6907 3.8503 -176.0573 2.4485 -177.9193 -177.8079 1.8243 0.0508 179.9626 -0.0113 -179.8845 -0.2471 179.7296 179.8239 -0.1994 179.6955 -0.2546 0.1708 -179.7792 -179.6711 0.377 -0.1069 179.9411 -0.0619 179.9848 179.8891 -0.0642 -0.0641 179.9993 179.8885 -0.0481 179.8675 -0.1786 -0.1088 179.8451 -179.804 0.1335 0.1724 -179.8902 -174.6508 5.2085 -0.0342 179.825 117.7625 -0.7729 -119.3001 -61.8527 179.612 61.0848 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 168 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 28 28 28 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= 9870 NPrTT= 49879 LenC2= 7794 LenP2D= 24371. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 6.31D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00023 0.00078 0.00361 0.00691 0.01152 0.01322 0.01579 0.01635 0.01773 0.01944 0.01951 0.02020 0.02080 0.02089 0.02110 0.02135 0.02138 0.02180 0.02204 0.02779 0.04003 0.04032 0.07142 0.07597 0.09743 0.14793 0.15129 0.15621 0.15988 0.15999 0.16005 0.16073 0.16148 0.16216 0.17654 0.18860 0.21426 0.22017 0.23183 0.23528 0.23579 0.24437 0.24857 0.24996 0.25000 0.25163 0.25581 0.26070 0.26973 0.29322 0.30193 0.32234 0.32265 0.33221 0.33747 0.33977 0.34105 0.34128 0.34211 0.34541 0.34560 0.34721 0.36009 0.40395 0.41906 0.43116 0.43575 0.44579 0.45058 0.45622 0.46366 0.47766 0.48245 0.50464 0.56196 0.81601 0.94936 1.03578 RFO step: Lambda=-1.61854226D-07. 1 2 0.00116830 0.00000096 0.00000079 0.00000033 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 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 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 3.48984 3.39393 3.44702 3.52373 2.36283 2.44292 2.44341 2.63373 2.70067 1.93174 2.49647 2.63289 2.79434 2.67299 2.68055 2.65926 2.06759 2.65713 2.06944 2.66958 2.67104 2.62417 2.06576 2.06533 2.06082 2.88387 2.08747 2.07899 2.08962 1.79417 1.50445 2.20154 2.04277 2.03787 1.95535 2.16399 2.06000 2.05920 2.14484 2.03037 2.10774 2.08879 2.09978 2.09460 2.09142 2.10101 2.09074 2.07923 2.07794 2.12601 2.14373 2.21040 1.92403 2.07800 2.12010 2.08507 2.07439 2.12252 2.08626 2.07238 1.99780 2.21257 2.04298 2.07838 2.16161 2.14955 2.16417 1.96932 1.97677 1.89846 1.90953 1.90559 1.88808 1.88326 0.21961 -2.94487 1.40052 -1.85932 3.02805 -0.01249 3.11629 0.00404 -2.58717 0.52107 0.50427 -2.67066 0.08085 -3.04315 -3.01072 0.14847 0.00568 -3.10379 -0.01670 -3.13685 -0.00357 3.13804 3.13834 -0.00324 3.12207 -0.01303 0.00435 -3.13075 -3.11829 0.02903 0.00093 -3.13493 -0.00465 -3.14135 3.13048 -0.00623 -0.00573 -3.14101 3.13016 -0.00511 3.14137 -0.00501 -0.00024 3.13656 -3.13614 -0.00074 0.00547 3.14087 -3.01623 0.10280 0.01951 3.13854 2.59340 0.47123 -1.58207 -0.56596 -2.68813 1.54175 0.00000 -0.00002 -0.00002 -0.00005 0.00003 0.00000 -0.00001 0.00004 -0.00004 0.00000 0.00002 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00016 0.00010 0.00006 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00011 -0.00001 -0.00010 -0.00001 0.00000 0.00001 -0.00008 0.00004 0.00004 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00003 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 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 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00005 -0.00026 0.00000 -0.00002 -0.00004 0.00006 0.00000 0.00000 0.00008 -0.00001 0.00008 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00009 0.00002 -0.00002 -0.00001 0.00001 0.00005 -0.00044 0.00026 0.00016 0.00000 0.00002 -0.00001 -0.00001 -0.00003 0.00005 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00004 -0.00001 -0.00005 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00034 0.00002 -0.00036 -0.00001 0.00000 0.00002 -0.00006 0.00005 0.00001 -0.00013 -0.00020 0.00035 -0.00008 -0.00002 0.00009 0.00029 0.00024 -0.00060 -0.00080 -0.00010 0.00008 -0.00025 0.00001 0.00033 0.00005 0.00000 -0.00028 -0.00029 -0.00022 0.00003 0.00011 -0.00009 0.00018 0.00016 -0.00007 -0.00002 -0.00002 -0.00005 -0.00005 0.00002 -0.00003 0.00007 0.00002 0.00001 0.00003 -0.00004 -0.00002 -0.00005 -0.00003 0.00000 0.00001 -0.00002 0.00001 -0.00004 -0.00001 -0.00001 -0.00002 -0.00001 -0.00003 0.00004 0.00001 0.00005 0.00001 0.00003 0.00027 -0.00015 0.00009 -0.00439 -0.00407 -0.00426 -0.00447 -0.00414 -0.00434 -0.00001 -0.00006 -0.00001 -0.00020 0.00002 0.00000 0.00000 0.00007 -0.00003 -0.00001 0.00005 -0.00003 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00003 0.00002 -0.00006 0.00004 -0.00015 0.00014 0.00003 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00005 0.00000 -0.00004 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00012 0.00002 -0.00014 0.00000 0.00000 0.00000 -0.00007 0.00003 0.00005 -0.00003 0.00025 -0.00026 0.00011 -0.00007 0.00000 0.00052 0.00047 0.00013 0.00027 0.00016 0.00004 -0.00020 -0.00032 -0.00033 -0.00019 0.00014 0.00028 -0.00025 -0.00051 -0.00071 -0.00098 0.00051 0.00038 -0.00049 -0.00020 0.00004 0.00005 0.00001 0.00002 -0.00009 -0.00001 -0.00005 0.00004 0.00008 0.00006 0.00004 0.00002 0.00002 0.00004 -0.00006 -0.00004 0.00000 -0.00003 0.00002 -0.00001 0.00003 0.00001 0.00002 0.00000 -0.00004 -0.00001 -0.00003 0.00000 0.00010 -0.00020 0.00023 -0.00007 0.00275 0.00244 0.00245 0.00301 0.00271 0.00272 -0.00001 -0.00008 0.00003 -0.00046 0.00003 -0.00002 -0.00004 0.00013 -0.00003 -0.00001 0.00012 -0.00004 0.00006 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00000 0.00000 0.00000 -0.00010 0.00001 0.00002 0.00001 -0.00005 0.00009 -0.00059 0.00040 0.00020 -0.00003 0.00001 -0.00001 0.00000 -0.00005 0.00005 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00009 0.00000 -0.00009 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00045 0.00004 -0.00050 -0.00002 -0.00001 0.00002 -0.00013 0.00007 0.00006 -0.00016 0.00006 0.00009 0.00004 -0.00009 0.00009 0.00081 0.00072 -0.00047 -0.00054 0.00007 0.00012 -0.00045 -0.00032 0.00000 -0.00014 0.00014 0.00000 -0.00054 -0.00073 -0.00068 -0.00087 0.00042 0.00055 -0.00033 -0.00027 0.00001 0.00003 -0.00004 -0.00003 -0.00007 -0.00004 0.00002 0.00006 0.00010 0.00009 0.00000 0.00000 -0.00003 0.00001 -0.00006 -0.00003 -0.00003 -0.00002 -0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00003 0.00001 0.00000 0.00002 0.00001 0.00013 0.00006 0.00008 0.00001 -0.00164 -0.00162 -0.00181 -0.00145 -0.00143 -0.00162 3.48983 3.39385 3.44706 3.52326 2.36286 2.44289 2.44337 2.63386 2.70064 1.93173 2.49659 2.63285 2.79439 2.67301 2.68055 2.65926 2.06760 2.65713 2.06944 2.66958 2.67104 2.62421 2.06576 2.06534 2.06082 2.88376 2.08748 2.07900 2.08963 1.79411 1.50454 2.20095 2.04317 2.03806 1.95532 2.16401 2.05998 2.05920 2.14480 2.03043 2.10773 2.08880 2.09979 2.09458 2.09142 2.10100 2.09075 2.07923 2.07794 2.12601 2.14382 2.21040 1.92394 2.07800 2.12010 2.08508 2.07439 2.12252 2.08626 2.07283 1.99784 2.21208 2.04296 2.07838 2.16163 2.14942 2.16424 1.96938 1.97660 1.89851 1.90961 1.90563 1.88799 1.88335 0.22042 -2.94415 1.40005 -1.85985 3.02812 -0.01237 3.11583 0.00372 -2.58717 0.52094 0.50441 -2.67066 0.08031 -3.04387 -3.01140 0.14760 0.00610 -3.10324 -0.01703 -3.13712 -0.00355 3.13807 3.13830 -0.00326 3.12200 -0.01307 0.00438 -3.13069 -3.11820 0.02912 0.00094 -3.13493 -0.00468 -3.14135 3.13041 -0.00626 -0.00576 -3.14102 3.13014 -0.00513 3.14139 -0.00502 -0.00023 3.13654 -3.13614 -0.00074 0.00549 3.14089 -3.01610 0.10287 0.01959 3.13855 2.59176 0.46961 -1.58388 -0.56742 -2.68957 1.54013 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000158 0.000025 0.005633 0.001168 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.681884e-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 1 1 2 2 3 4 5 6 6 6 7 7 8 9 9 10 10 11 11 12 12 13 14 15 17 18 19 19 19 9 13 13 16 18 8 8 16 18 25 16 17 12 10 11 14 20 15 21 14 15 17 22 23 24 19 26 27 28 1.8467 1.796 1.8241 1.8647 1.2504 1.2927 1.293 1.3937 1.4291 1.0222 1.3211 1.3933 1.4787 1.4145 1.4185 1.4072 1.0941 1.4061 1.0951 1.4127 1.4135 1.3886 1.0932 1.0929 1.0905 1.5261 1.1046 1.1002 1.1058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 13 16 16 18 16 4 4 5 1 1 10 9 9 14 9 9 15 8 8 14 1 1 2 10 10 12 11 11 12 2 2 6 7 7 13 3 3 6 18 18 18 26 26 27 1 2 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 13 16 18 25 25 17 5 12 12 10 11 11 14 20 20 15 21 21 14 15 15 2 17 17 12 22 22 12 23 23 6 7 7 13 24 24 6 19 19 26 27 28 27 28 28 102.7981 86.1984 126.1388 117.042 116.7612 112.0331 123.9877 118.0291 117.9832 122.8906 116.3318 120.7645 119.6788 120.3086 120.0116 119.8297 120.3789 119.7907 119.1312 119.0575 121.8114 122.8267 126.6467 110.2389 119.0609 121.4726 119.466 118.8536 121.6115 119.534 118.7386 114.4657 126.7711 117.054 119.0826 123.851 123.1603 123.9977 112.8337 113.2604 108.7736 109.4079 109.1825 108.1792 107.9031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 13 13 9 9 16 16 13 13 18 18 25 25 16 16 25 25 17 17 16 16 4 4 5 5 1 1 11 11 1 1 10 10 9 9 20 20 9 9 21 21 8 8 15 15 8 8 14 14 1 1 2 2 3 3 3 6 6 1 1 1 1 2 2 2 2 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 18 18 18 18 18 9 9 13 13 13 13 16 16 16 16 16 16 18 18 18 18 16 16 17 17 12 12 12 12 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 10 11 2 17 1 17 6 7 2 7 2 7 3 19 3 19 2 6 13 24 14 15 14 15 14 20 14 20 15 21 15 21 12 22 12 22 12 23 12 23 10 22 10 22 11 23 11 23 7 24 7 24 26 27 28 26 27 12.5828 -168.7286 80.244 -106.5311 173.4945 -0.7156 178.5501 0.2313 -148.2342 29.8554 28.8926 -153.0178 4.6322 -174.3595 -172.5017 8.5066 0.3256 -177.8341 -0.9567 -179.7283 -0.2043 179.7967 179.8136 -0.1854 178.8816 -0.7468 0.2494 -179.379 -178.6651 1.6633 0.0534 -179.6182 -0.2664 -179.9864 179.363 -0.3569 -0.3284 -179.9663 179.3451 -0.2928 179.9872 -0.2871 -0.0138 179.7119 -179.6879 -0.0423 0.3132 179.9588 -172.8172 5.8902 1.1178 179.8252 148.5908 26.9995 -90.6459 -32.4273 -154.0187 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 286.26599999999985 AuxInfo=1/0/N:19,14,15,10,11,17,18,12,9,13,16,7,6,8,3,4,5,1,2/E:(2,3)(4,5)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,15.1,16.1,17.1/rA:28SSO1O1O1NN2NC3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;;s4s5;s1;s9;s9;s8;s1s2;s10s12;s11s12;s2s6s7;s7s13;s3s6;s18;s10;s11;s14;s15;s17;s6;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.030901 0.000000 6.844082 4.674501 0.000000 6.676031 7.812056 10.495740 0.000000 6.632002 8.406056 11.701804 2.162651 0.000000 5.494424 2.739988 2.322365 9.547432 10.559963 0.000000 4.002236 2.617066 2.900250 8.489903 9.340382 2.454116 0.000000 5.998695 7.512062 10.597397 1.221006 1.220961 9.518912 8.343229 0.000000 1.757696 3.885578 7.571772 4.931718 4.931813 6.282920 4.853640 4.244723 0.000000 2.787022 3.924032 7.080931 4.130830 4.726191 5.941813 4.633268 3.764381 1.397367 0.000000 2.670985 5.126467 8.968504 4.725442 4.127504 7.636453 6.216868 3.762598 1.403542 2.443010 0.000000 4.523594 6.163087 9.439615 2.311152 2.311255 8.291803 7.036410 1.475604 2.769121 2.415977 2.415472 0.000000 1.712427 1.747083 5.142766 7.182853 7.610486 3.841301 2.353895 6.765740 2.778132 3.054907 4.063168 5.334742 0.000000 4.064535 5.187527 8.130575 2.736882 3.574653 7.072634 5.875312 2.487359 2.411292 1.395302 2.814578 1.403973 4.446514 0.000000 3.983536 6.147875 9.819818 3.576153 2.736495 8.547109 7.190855 2.488325 2.413459 2.815036 1.392347 1.406487 5.190599 2.447961 0.000000 4.185474 1.797362 2.894895 8.625051 9.495573 1.385888 1.331781 8.492946 5.031640 4.798450 6.392846 7.195378 2.496197 6.027265 7.360876 0.000000 2.769025 2.563736 4.289461 7.688681 8.305105 3.613197 1.400432 7.392547 3.676271 3.690257 4.981041 6.021550 1.371460 5.006186 6.020949 2.259466 0.000000 6.696819 4.134807 1.199296 10.450377 11.617274 1.449211 3.070059 10.526430 7.450987 6.997774 8.836556 9.354316 4.994052 8.064870 9.704982 2.519633 4.438023 0.000000 7.931783 5.133269 2.409749 11.487235 12.714262 2.440447 4.526707 11.615957 8.669986 8.193448 10.034219 10.491803 6.264832 9.201698 10.874816 3.773684 5.861200 1.499984 0.000000 2.984483 3.316557 6.038328 4.792403 5.687477 4.995112 3.743508 4.638579 2.173326 1.091827 3.435667 3.404732 2.604442 2.153217 3.906859 3.901761 3.018924 5.976077 7.182649 0.000000 2.783729 5.503166 9.499058 5.688965 4.792558 8.110134 6.670732 4.639635 2.177336 3.433881 1.092225 3.406642 4.415421 3.906801 2.153369 6.846550 5.381835 9.347903 10.541966 4.341022 0.000000 4.957231 5.625428 8.072007 2.427744 3.905814 7.167860 6.119152 2.694985 3.412928 2.172221 3.910451 2.168168 5.049506 1.096024 3.435771 6.253165 5.444644 8.036946 9.116241 2.494655 5.002669 0.000000 4.841274 7.135791 10.900511 3.904624 2.424887 9.598960 8.238510 2.693578 3.416686 3.910841 2.170797 2.169208 6.180675 3.434559 1.095984 8.408724 7.032753 10.778272 11.939401 5.002633 2.497680 4.329781 0.000000 3.104157 3.634951 4.801160 7.752359 8.309468 4.545842 2.132435 7.436735 3.892242 3.948716 5.077272 6.103253 2.205521 5.168617 6.074030 3.253855 1.092452 5.173191 6.648411 3.405760 5.446836 5.617152 7.041393 0.000000 5.756365 2.772786 3.210305 9.735523 10.705311 1.025683 3.315887 9.692149 6.522901 6.223880 7.817894 8.485184 4.227227 7.317068 8.714598 2.057511 4.297369 2.135414 2.537003 5.347743 8.264427 7.427917 9.737908 5.310448 0.000000 8.138793 5.240202 3.133039 11.156658 12.467382 2.760019 4.993390 11.355745 8.701364 8.119335 10.044326 10.313648 6.514108 9.017593 10.785578 4.100218 6.255731 2.177321 1.099102 7.117692 10.616857 8.851320 11.844742 7.105091 2.594808 0.000000 8.817993 6.125914 2.578666 12.222376 13.532431 3.390287 5.179817 12.408134 9.542562 9.013510 10.925998 11.314396 7.123263 9.990349 11.746678 4.632916 6.564686 2.141552 1.105451 7.970023 11.454363 9.843260 12.823767 7.241737 3.622047 1.766244 0.000000 8.099195 5.254583 3.140214 12.116036 13.214503 2.753856 4.935698 12.160524 8.996108 8.666808 10.322147 10.978625 6.494661 9.747724 11.246372 4.077102 6.207043 2.177096 1.099241 7.712815 10.735507 9.758213 12.284411 7.040202 2.604419 1.779401 1.766439 0.000000 0.7325253 0.1157152 0.1059714 -14.21965 -14.07507 -14.02380 -10.03820 -10.02581 -9.97246 -9.96934 -9.96876 -9.96288 -9.94156 -9.94147 -9.93915 -9.93738 -9.92527 -7.75075 -7.73492 -5.77241 -5.76771 -5.76189 -5.75828 -5.75151 -5.74404 -1.17043 -1.01423 -0.99969 -0.93578 -0.88004 -0.83855 -0.80423 -0.76401 -0.73390 -0.71784 -0.71452 -0.68042 -0.63407 -0.59944 -0.59126 -0.56820 -0.54512 -0.52296 -0.50382 -0.50091 -0.49321 -0.47331 -0.46018 -0.45074 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0.88809 0.89745 0.90090 0.94951 0.95178 0.99206 1.01027 1.01700 1.02040 1.02927 1.03541 1.07541 1.08204 1.17531 1.20924 1.24226 1.24709 1.30470 1.33894 1.35152 1.43727 1.45941 1.56766 1.62123 1.79949 5.06557 5.07497 5.11209 5.12366 5.18996 5.25684 7.39132 7.55528 22.24320 22.36629 22.39019 22.40836 22.53121 22.54157 22.59359 22.60754 22.62340 22.68607 22.76056 31.33726 31.43920 31.49826 41.47198 41.50822 41.59598 191.65496 191.84561 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.14661 -88.13001 -18.79429 -18.79420 -18.77167 -14.21965 -14.07507 -14.02380 -10.03820 -10.02581 -9.97246 -9.96934 -9.96876 -9.96288 -9.94156 -9.94147 -9.93915 -9.93738 -9.92527 -7.75075 -7.73492 -5.77241 -5.76771 -5.76189 -5.75828 -5.75151 -5.74404 -1.17043 -1.01423 -0.99969 -0.93578 -0.88004 -0.83855 -0.80423 -0.76401 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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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74100 1.22740 0.97729 1.00685 1.08323 0.82723 1.78927 1.79949 1.80957 0.21140 0.21029 0.20837 0.59662 0.72178 0.85284 0.17829 0.54226 0.81516 0.74106 1.22732 0.97809 1.00673 1.09101 0.83139 1.79471 1.80289 1.79923 0.21076 0.20963 0.20988 0.66032 0.76317 0.72122 0.39404 0.69827 0.51364 1.13247 0.85918 0.98080 0.82868 1.25035 1.06996 1.08489 0.38943 0.32655 0.20663 1.13259 0.85894 0.98145 0.90665 1.36601 0.93557 1.04961 0.43009 0.18132 0.34845 1.13259 0.85894 0.98140 0.90693 1.01978 1.25796 1.07345 0.22518 0.37223 0.36264 1.15918 0.83111 0.82699 0.73018 1.01160 1.09899 1.00386 0.18051 0.33749 0.19275 1.15977 0.83033 0.89092 0.72337 0.97684 0.96731 0.97739 0.12592 0.26891 0.05094 1.15949 0.83053 0.90109 0.55719 1.01088 0.98713 0.98717 0.14381 0.10188 0.28464 1.17438 0.81391 0.75482 0.62051 0.89416 0.92241 0.79533 0.03130 0.01063 0.23865 1.17432 0.81406 0.75092 0.51772 0.95122 0.89880 0.78975 0.09355 -0.09940 0.19507 1.17432 0.81409 0.75117 0.52729 0.90069 0.94350 0.79446 -0.08646 0.17847 0.21795 1.17435 0.81400 0.76766 0.34482 0.84024 0.89954 0.85418 -0.09411 -0.15558 0.20729 1.17422 0.81405 0.74410 0.65112 0.90144 0.91277 0.86452 0.13700 0.25108 0.17211 1.17438 0.81402 0.75623 0.55649 0.90890 0.95702 0.75380 0.05943 0.18011 0.20965 1.17438 0.81404 0.75664 0.54709 0.96268 0.90483 0.75253 0.15698 0.07787 0.19900 1.17442 0.81425 0.77813 0.39755 0.85062 0.84055 0.87192 0.06172 0.21895 0.11507 1.17445 0.81413 0.77330 0.41153 0.82271 0.80662 0.95193 0.10422 0.15093 0.14664 1.17454 0.81412 0.79848 0.21477 0.84128 0.77034 0.88055 0.09874 0.11940 0.05070 1.17414 0.81429 0.72440 0.72495 0.90558 0.94100 0.91422 0.18863 0.22915 0.20640 0.51197 0.22226 0.51384 0.22968 0.50595 0.20731 0.50595 0.20633 0.50832 0.20160 0.49098 0.18075 0.50603 0.24574 0.50202 0.22590 0.50588 0.24505 5.6557 3.0255 -3.1337 7.1387 -137.6855 -128.1820 -122.3084 -10.3068 -30.9666 3.3557 -8.2935 1.2100 7.0835 -10.3068 -30.9666 3.3557 297.2065 -52.3765 -9.7740 -17.4968 72.8355 -93.3603 -6.6072 -21.0328 -2.1276 33.7772 -10922.1304 -1396.0876 -575.0182 -318.9635 -986.0690 -1.1830 -158.5232 -84.4683 -156.6170 -2064.1644 -1826.7078 -346.0871 18.4941 -99.7457 47.1337 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 0 286.26599999999985 AuxInfo=1/0/N:19,14,15,10,11,17,18,12,9,13,16,7,6,8,3,4,5,1,2/E:(2,3)(4,5)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,15.1,16.1,17.1/rA:28SSO1O1O1NN2NC3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;;s4s5;s1;s9;s9;s8;s1s2;s10s12;s11s12;s2s6s7;s7s13;s3s6;s18;s10;s11;s14;s15;s17;s6;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.178798 0.000000 6.880080 4.651584 0.000000 6.837717 7.615451 9.699960 0.000000 6.802375 8.271724 11.153116 2.282936 0.000000 5.633998 2.813988 2.358104 9.381322 10.500171 0.000000 4.091318 2.694932 3.007207 8.610100 9.541202 2.427345 0.000000 6.116868 7.311768 9.930801 1.292736 1.292997 9.383218 8.465679 0.000000 1.846745 3.854631 7.341111 5.011039 5.011575 6.325173 4.985985 4.272489 0.000000 2.871982 3.821887 6.626045 4.182106 4.807427 5.910257 4.735293 3.780118 1.414487 0.000000 2.783252 5.080957 8.752386 4.804857 4.178908 7.674330 6.378441 3.777329 1.418484 2.462822 0.000000 4.638463 5.998560 8.889481 2.377873 2.377523 8.203988 7.165375 1.478699 2.793793 2.430473 2.427576 0.000000 1.795993 1.824085 5.112221 7.245477 7.728588 3.883253 2.372659 6.812272 2.847013 3.081230 4.160446 5.387384 0.000000 4.169936 5.024140 7.519314 2.775448 3.651651 6.975667 5.980002 2.493201 2.439710 1.407222 2.836832 1.412682 4.476513 0.000000 4.109800 6.042530 9.451926 3.651877 2.773471 8.527481 7.353438 2.492917 2.444062 2.841437 1.406094 1.413453 5.280570 2.469534 0.000000 4.297649 1.864676 2.937356 8.560482 9.516547 1.393708 1.321074 8.438969 5.085530 4.796447 6.452889 7.169389 2.520569 5.988266 7.386651 0.000000 2.851521 2.647291 4.299038 7.895150 8.585401 3.601104 1.393266 7.593940 3.851107 3.835705 5.198662 6.221958 1.388649 5.172061 6.252437 2.251089 0.000000 6.770298 4.126774 1.250358 9.929542 11.274680 1.429133 3.081921 10.088543 7.335210 6.732614 8.722188 9.003446 4.980121 7.683119 9.480831 2.516771 4.415497 0.000000 8.082866 5.205960 2.454835 11.080017 12.470980 2.462521 4.525040 11.288583 8.658502 8.060010 10.012635 10.255152 6.315561 8.951866 10.749777 3.805263 5.858641 1.526076 0.000000 3.030768 3.238946 5.542525 4.842085 5.778283 4.970501 3.809058 4.662534 2.181722 1.094122 3.453749 3.425674 2.586685 2.172002 3.935505 3.893362 3.095787 5.700631 7.059193 0.000000 2.880654 5.500708 9.410673 5.775767 4.837886 8.187737 6.842645 4.659571 2.186889 3.454529 1.095101 3.423099 4.528601 3.931898 2.169425 6.934484 5.602640 9.319214 10.591519 4.358001 0.000000 5.057485 5.441836 7.319880 2.431371 3.975412 7.032593 6.208747 2.691810 3.441573 2.186671 3.929628 2.170238 5.064740 1.093152 3.449708 6.190000 5.591134 7.566174 8.788313 2.525252 5.024703 0.000000 4.969633 7.026283 10.542513 3.975682 2.429805 9.573884 8.407602 2.692153 3.446453 3.934019 2.186915 2.171481 6.277947 3.449864 1.092928 8.433692 7.275041 10.554000 11.805809 5.028101 2.523122 4.335349 0.000000 3.116667 3.708268 4.859877 8.102742 8.726501 4.538588 2.146520 7.774332 4.104677 4.160180 5.357732 6.420189 2.191973 5.440416 6.403835 3.254738 1.090539 5.179250 6.652233 3.523398 5.712770 5.878192 7.388800 0.000000 5.962732 2.913013 3.231913 9.755336 10.793425 1.022231 3.268745 9.720340 6.678224 6.350920 7.955243 8.550407 4.322029 7.393892 8.816151 2.069500 4.298656 2.098329 2.535838 5.502577 8.413513 7.490037 9.824990 5.299846 0.000000 8.126710 5.061689 3.314152 11.012450 12.345195 2.615913 4.968665 11.198239 8.652280 8.089370 9.946770 10.188533 6.428819 8.942851 10.659100 4.000655 6.205373 2.209205 1.104639 7.159493 10.507513 8.803251 11.683508 7.107891 2.272792 0.000000 8.853439 6.035661 2.624522 11.286817 12.833767 3.348780 5.219199 11.613412 9.283629 8.550178 10.644696 10.673128 7.078520 9.328940 11.286208 4.614411 6.553477 2.149394 1.100153 7.521100 11.296774 9.042140 12.351348 7.282783 3.527797 1.796995 0.000000 8.495723 5.717838 2.984730 12.005240 13.316574 2.955675 4.824884 12.152455 9.265228 8.782291 10.625894 11.053198 6.735316 9.766706 11.458612 4.230230 6.187377 2.161745 1.105780 7.784920 11.127658 9.672238 12.512118 6.917211 2.976062 1.790297 1.783544 0.000000 0.6075089 0.1217135 0.1077995 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= 209 209 209 209 209 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 9870 NPrTT= 49879 LenC2= 7823 LenP2D= 24319. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 6.99D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 210 210 210 210 210 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1608.79614759094 -1607.75167109305 1.044476497899 -1606.64144131624 1.110229776810 -1608.99969086812 -2.358249551887 -1609.30164617561 -0.301955307485 -1609.26664720620 0.034998969410 -1609.30504478401 -0.038397577810 -1609.32302155720 -0.017976773192 -1609.32341956648 -0.000398009277 -1609.32346989920 -0.000050332721 -1609.32347300906 -0.000003109858 -1609.32347502879 -0.000002019735 -1609.32357876260 -0.000103733805 -1609.32357754139 0.000001221202 -1609.32357915966 -0.000001618266 -1609.32357915941 0.000000000251 -1609.32357926694 -0.000000107533 -1609.32357929061 -0.000000023670 -1609.32357929175 -0.000000001136 -1609.32357929180 -0.000000000057 -1609.32357929179 0.000000000011 -1609.32357929 21 1.604956849140e+03 -6.873935871299e+03 2.118121854219e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399622. IVT= 171822 IEndB= 171822 NGot= 939524096 MDV= 621819675 LenX= 621819675 LenY= 621769058 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.22511514e+00 1.19034280e+00 -1.23288542e+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 16 16 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.007270454 0.047751080 0.015944595 0.003056135 0.012975781 -0.044811511 0.000754399 -0.032626496 0.068232221 0.015215604 -0.093331630 -0.021851289 -0.084715572 0.047562255 0.001341245 0.005169716 -0.002779166 0.001073219 0.003644381 -0.003315836 0.002265652 0.057473994 0.037753454 0.016913511 -0.007019360 -0.007251067 -0.004087978 0.004254838 -0.008838331 -0.002028064 -0.006975285 0.004412683 0.000320773 0.006558872 0.004715067 0.002099481 0.008728237 -0.013976453 0.010944417 -0.002497265 -0.011793283 -0.003252433 -0.013602633 0.001700727 -0.000998763 -0.002915693 -0.003715580 0.014850455 0.017775220 -0.014842144 0.011869346 -0.011431806 0.034935857 -0.060685505 0.019055749 -0.008373193 -0.006317763 0.001966344 0.000448353 0.000618030 0.000815368 0.001891035 0.000407380 -0.001123639 0.001604463 0.000216326 0.001253973 -0.001469154 -0.000229096 -0.001840415 0.002386461 -0.002162668 0.001987608 -0.002035512 0.002460271 -0.004081413 -0.000132763 -0.003472377 -0.003348612 0.001332081 0.001331038 -0.000888295 0.005011310 -0.000990516 0.093331630 0.022378942 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1609.35302164266 -1609.35304810257 -0.000026459909 -1609.35304774794 0.000000354627 -1609.35304816319 -0.000000415251 -1609.35304817576 -0.000000012564 -1609.35304817811 -0.000000002351 -1609.35304817897 -0.000000000863 -1609.35304817907 -0.000000000096 -1609.35304817907 -0.000000000005 -1609.35304817907 -0.000000000001 -1609.35304818 10 1.603628919592e+03 -6.831275139819e+03 2.097697867185e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399622. IVT= 171822 IEndB= 171822 NGot= 939524096 MDV= 621819675 LenX= 621819675 LenY= 621769058 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= 25200 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.149383 -88.139032 -18.800093 -18.800059 -18.767051 -14.211356 -14.078668 -14.034512 -10.038365 -10.031118 -9.986213 -9.980859 -9.979305 -9.969562 -9.948491 -9.947842 -9.947285 -9.944712 -9.927837 -7.750385 -7.739929 -5.772073 -5.768281 -5.763414 -5.761699 -5.757792 -5.749107 -1.108901 -0.984514 -0.953508 -0.932404 -0.879234 -0.831499 -0.789022 -0.754421 -0.727686 -0.718399 -0.708077 -0.678336 -0.635239 -0.599728 -0.592172 -0.570184 -0.547236 -0.526239 -0.502516 -0.484240 -0.469015 -0.464880 -0.458466 -0.446140 -0.439834 -0.431208 -0.430288 -0.425476 -0.415504 -0.398030 -0.388570 -0.381668 -0.370611 -0.370087 -0.360101 -0.349026 -0.344272 -0.335065 -0.298296 -0.293105 -0.278273 -0.271206 -0.262987 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1.006088 1.011306 1.020870 1.049243 1.063029 1.075003 1.172242 1.191866 1.202953 1.242555 1.295946 1.336176 1.366233 1.425775 1.446241 1.541223 1.622365 1.736810 5.070449 5.070845 5.096287 5.105356 5.175395 5.213860 7.356475 7.513492 22.233633 22.348068 22.385022 22.401868 22.514977 22.535657 22.580747 22.590630 22.606296 22.668596 22.739248 31.341108 31.433375 31.487053 41.448047 41.509321 41.551920 191.607559 191.788020 121.095923 121.095983 29.116664 29.117147 29.117023 22.046900 22.044931 22.045839 15.959056 15.956911 15.955256 15.954704 15.955696 15.955653 15.954465 15.954392 15.954981 15.954620 15.955019 18.392777 18.393083 17.455343 17.460053 17.452458 17.471150 17.461615 17.473398 2.493539 2.455643 2.816878 2.008149 2.054075 1.591487 1.971607 2.012910 1.904786 1.640588 1.906963 1.833665 2.115923 1.753237 1.515467 1.792211 1.634410 1.655505 2.027702 1.822989 1.698779 1.683413 1.771169 1.582834 1.484530 1.322861 1.990543 1.538185 1.205581 1.230964 1.414518 1.798937 1.564201 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2.630217 2.912982 2.828814 2.819266 3.005103 2.756173 2.929148 3.167313 2.907134 2.814335 3.042855 2.594989 3.063770 2.692487 2.602279 2.565891 2.786291 2.748012 2.818978 3.593280 3.998949 3.268572 3.686045 4.857279 5.076082 5.363961 13.873992 13.842727 13.856208 13.867398 13.868602 13.889704 29.755793 29.843192 57.409300 57.397978 57.404570 57.400838 57.409380 57.406887 57.386574 57.393898 57.396221 57.397315 57.383193 80.066818 80.073482 80.070535 105.851902 105.847300 105.838857 495.212609 495.405167 1.603628919592D+03 PT5966.500S Thu Feb 8 10:27:09 2018 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 S S O O O N N N C C C C C C C C C C C H H H H H H H H H 0.401677 0.346641 -0.128953 -0.190704 -0.191093 -0.372652 0.028281 0.036189 -0.256092 -0.086008 -0.215491 0.347610 -0.622423 -0.370027 -0.346050 -0.123193 -0.156470 0.237077 -0.822767 0.265761 0.256481 0.286742 0.287725 0.290083 0.328272 0.248239 0.272073 0.249071 0.00000 -14.21136 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0.94411 0.78506 -0.08049 0.17458 0.21367 1.17439 0.81403 0.76867 0.35209 0.84641 0.88702 0.84360 -0.11469 -0.15397 0.20209 1.17446 0.81402 0.74040 0.69021 0.87100 0.87498 0.82327 0.15113 0.26998 0.15173 1.17439 0.81404 0.75718 0.56156 0.89634 0.96091 0.75312 0.06172 0.17554 0.20516 1.17440 0.81406 0.75791 0.55091 0.95786 0.89885 0.75361 0.16141 0.07144 0.19961 1.17449 0.81423 0.77432 0.43240 0.82931 0.83790 0.86097 0.06038 0.23763 0.08775 1.17445 0.81418 0.77434 0.41771 0.82247 0.79616 0.96129 0.08875 0.16230 0.13183 1.17462 0.81416 0.79798 0.24460 0.83338 0.78554 0.83500 0.11387 0.09934 0.07473 1.17418 0.81433 0.72652 0.71837 0.89052 0.95332 0.89729 0.17304 0.25545 0.17340 0.50986 0.21970 0.51224 0.23364 0.50573 0.20339 0.50587 0.20321 0.50868 0.20321 0.49128 0.18129 0.50858 0.27066 0.50363 0.22596 0.50163 0.23732 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 S S O O O N N N C C C C C C C C C C C H H H H H H H H H 0.329248 0.295885 -0.179238 -0.210817 -0.212315 -0.362062 0.044786 0.023568 -0.219332 -0.090346 -0.210178 0.380359 -0.561189 -0.359949 -0.340046 -0.109364 -0.143476 0.226776 -0.776418 0.270435 0.254124 0.290883 0.290918 0.288108 0.327431 0.220765 0.270402 0.261044 0.00000 2.23356899e+00 1.66659225e+00 -9.04992768e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.6772 4.2361 -2.3003 7.4475 -133.9190 -131.6550 -121.9967 -10.0203 -28.9092 2.1327 -4.7288 -2.4647 7.1935 -10.0203 -28.9092 2.1327 302.2869 -44.9691 -6.8544 -21.5654 88.7701 -70.0792 5.8908 -20.0085 -1.6841 34.2160 -10201.1239 -1681.4231 -652.1102 -398.2974 -915.2180 -28.8950 -229.5870 -71.9723 -230.6363 -2086.5494 -1757.3717 -401.9647 -46.4577 -110.6151 28.9958 0 -1609.3530482 3.875E-9 2.366E-5 -3.5157379,-1.8324714,5.3482094,-7.4498418,-21.4932841,1.5856327 C01 [X(C11H9N3O3S2)] 2.233569 1.6665923 -0.9049928 @ 0.000010936 -0.000019883 0.000015087 0.000027224 -0.000014795 0.000079101 -0.000040873 0.000013786 0.000040642 0.000002501 0.000002951 0.000005008 0.000007144 -0.000000095 0.000002720 0.000045858 -0.000023088 -0.000061486 0.000016246 -0.000013867 0.000016698 -0.000011589 -0.000003718 -0.000011406 0.000008534 0.000026325 0.000000434 -0.000003179 -0.000013302 -0.000002792 -0.000009383 -0.000003683 -0.000007154 -0.000002474 0.000001417 -0.000000001 -0.000027339 0.000023183 -0.000061025 0.000006630 0.000003859 0.000002795 0.000007218 -0.000000311 -0.000001205 -0.000089585 0.000011685 -0.000061690 0.000007511 -0.000007907 0.000033037 0.000035331 0.000054065 -0.000004947 -0.000013644 -0.000046585 0.000016493 -0.000001350 -0.000002896 -0.000000540 -0.000000058 0.000001726 -0.000006238 -0.000000284 -0.000000902 0.000000313 -0.000001583 0.000001503 -0.000002948 0.000001396 0.000001001 -0.000001144 0.000032923 0.000001244 0.000009803 -0.000007813 0.000008961 0.000004551 0.000007331 -0.000010587 -0.000005917 -0.000007629 0.000009912 0.000001811 286.26599999999985 AuxInfo=1/0/N:19,14,15,10,11,17,18,12,9,13,16,7,6,8,3,4,5,1,2/E:(2,3)(4,5)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,15.1,16.1,17.1/rA:28SSO1O1O1NN2NC3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;;s4s5;s1;s9;s9;s8;s1s2;s10s12;s11s12;s2s6s7;s7s13;s3s6;s18;s10;s11;s14;s15;s17;s6;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000251939 EM64L-G09RevD.01 8-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H9N3O3S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 286.26599999999985 0 1 AuxInfo=1/0/N:19,14,15,10,11,17,18,12,9,13,16,7,6,8,3,4,5,1,2/E:(2,3)(4,5)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,15.1,16.1,17.1/rA:28SSO1O1O1NN2NC3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;;s4s5;s1;s9;s9;s8;s1s2;s10s12;s11s12;s2s6s7;s7s13;s3s6;s18;s10;s11;s14;s15;s17;s6;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11289.inp" -scrdir="/scratch/" chk=000251939-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000251939 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 32 32 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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 0.000035 0.104519 0.032680 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.276773e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1520.5953038778 224 516 224 76 76 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 28 28 28 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 0 286.26599999999985 AuxInfo=1/0/N:19,14,15,10,11,17,18,12,9,13,16,7,6,8,3,4,5,1,2/E:(2,3)(4,5)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,15.1,16.1,17.1/rA:28SSO1O1O1NN2NC3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;;s4s5;s1;s9;s9;s8;s1s2;s10s12;s11s12;s2s6s7;s7s13;s3s6;s18;s10;s11;s14;s15;s17;s6;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.178799 0.000000 6.880080 4.651584 0.000000 6.837716 7.615452 9.699960 0.000000 6.802374 8.271725 11.153115 2.282936 0.000000 5.633998 2.813988 2.358104 9.381322 10.500171 0.000000 4.091319 2.694932 3.007206 8.610100 9.541202 2.427345 0.000000 6.116868 7.311769 9.930801 1.292736 1.292996 9.383219 8.465680 0.000000 1.846745 3.854632 7.341111 5.011039 5.011575 6.325173 4.985986 4.272489 0.000000 2.871981 3.821887 6.626045 4.182106 4.807426 5.910257 4.735293 3.780118 1.414487 0.000000 2.783252 5.080957 8.752385 4.804857 4.178908 7.674330 6.378441 3.777329 1.418484 2.462821 0.000000 4.638463 5.998561 8.889481 2.377873 2.377523 8.203989 7.165376 1.478699 2.793793 2.430473 2.427576 0.000000 1.795994 1.824085 5.112220 7.245477 7.728588 3.883252 2.372659 6.812272 2.847014 3.081231 4.160447 5.387385 0.000000 4.169935 5.024140 7.519313 2.775448 3.651651 6.975667 5.980002 2.493201 2.439710 1.407222 2.836832 1.412683 4.476513 0.000000 4.109800 6.042530 9.451926 3.651877 2.773471 8.527481 7.353439 2.492917 2.444062 2.841436 1.406094 1.413453 5.280571 2.469535 0.000000 4.297649 1.864675 2.937356 8.560482 9.516546 1.393708 1.321074 8.438969 5.085530 4.796447 6.452889 7.169389 2.520569 5.988265 7.386651 0.000000 2.851522 2.647291 4.299037 7.895150 8.585401 3.601104 1.393266 7.593940 3.851108 3.835705 5.198662 6.221959 1.388649 5.172060 6.252437 2.251090 0.000000 6.770298 4.126774 1.250358 9.929542 11.274680 1.429133 3.081921 10.088543 7.335210 6.732615 8.722189 9.003446 4.980121 7.683119 9.480831 2.516771 4.415497 0.000000 8.082866 5.205960 2.454835 11.080017 12.470980 2.462521 4.525039 11.288584 8.658502 8.060010 10.012636 10.255152 6.315561 8.951866 10.749778 3.805263 5.858641 1.526076 0.000000 3.030768 3.238946 5.542524 4.842085 5.778283 4.970500 3.809058 4.662534 2.181723 1.094123 3.453750 3.425675 2.586685 2.172002 3.935505 3.893361 3.095786 5.700631 7.059193 0.000000 2.880653 5.500709 9.410673 5.775767 4.837887 8.187737 6.842646 4.659571 2.186889 3.454529 1.095101 3.423100 4.528601 3.931899 2.169426 6.934484 5.602640 9.319215 10.591519 4.358002 0.000000 5.057485 5.441836 7.319880 2.431371 3.975411 7.032593 6.208747 2.691810 3.441573 2.186671 3.929628 2.170238 5.064740 1.093152 3.449707 6.189999 5.591134 7.566175 8.788314 2.525252 5.024704 0.000000 4.969633 7.026284 10.542513 3.975682 2.429805 9.573884 8.407603 2.692152 3.446453 3.934019 2.186915 2.171480 6.277948 3.449864 1.092928 8.433691 7.275041 10.554001 11.805809 5.028102 2.523122 4.335349 0.000000 3.116667 3.708268 4.859877 8.102741 8.726500 4.538588 2.146520 7.774331 4.104677 4.160179 5.357732 6.420189 2.191972 5.440415 6.403834 3.254738 1.090539 5.179250 6.652233 3.523397 5.712769 5.878192 7.388800 0.000000 5.962732 2.913013 3.231912 9.755336 10.793425 1.022230 3.268745 9.720340 6.678224 6.350920 7.955244 8.550408 4.322029 7.393892 8.816151 2.069500 4.298655 2.098329 2.535838 5.502576 8.413514 7.490037 9.824990 5.299846 0.000000 8.126710 5.061689 3.314152 11.012450 12.345195 2.615913 4.968665 11.198239 8.652280 8.089370 9.946771 10.188534 6.428819 8.942851 10.659100 4.000655 6.205372 2.209204 1.104639 7.159492 10.507514 8.803251 11.683508 7.107891 2.272792 0.000000 8.853439 6.035660 2.624522 11.286817 12.833767 3.348780 5.219199 11.613412 9.283629 8.550178 10.644696 10.673128 7.078519 9.328939 11.286208 4.614411 6.553476 2.149394 1.100153 7.521099 11.296774 9.042140 12.351348 7.282783 3.527797 1.796995 0.000000 8.495724 5.717838 2.984730 12.005240 13.316573 2.955675 4.824883 12.152455 9.265228 8.782291 10.625894 11.053198 6.735315 9.766705 11.458612 4.230230 6.187377 2.161744 1.105780 7.784919 11.127658 9.672239 12.512118 6.917211 2.976062 1.790297 1.783543 0.000000 C11H9N3O3S2 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 0 286.26599999999985 AuxInfo=1/0/N:19,14,15,10,11,17,18,12,9,13,16,7,6,8,3,4,5,1,2/E:(2,3)(4,5)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,15.1,16.1,17.1/rA:28SSO1O1O1NN2NC3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;;s4s5;s1;s9;s9;s8;s1s2;s10s12;s11s12;s2s6s7;s7s13;s3s6;s18;s10;s11;s14;s15;s17;s6;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6075090 0.1217135 0.1077995 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= 9870 NPrTT= 49879 LenC2= 7823 LenP2D= 24319. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 6.99D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 210 210 210 210 210 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1608.80713337895 -1607.67872595097 1.128407427982 -1606.69100070856 0.987725242412 -1606.90909968690 -0.218098978343 -1609.20232956239 -2.293229875489 -1609.25786468146 -0.055535119067 -1609.33593258299 -0.078067901534 -1609.33195436343 0.003978219561 -1609.32706709123 0.004887272196 -1609.35216414306 -0.025097051824 -1609.35296198733 -0.000797844270 -1609.35299810633 -0.000036119005 -1609.35300423809 -0.000006131753 -1609.35305870926 -0.000054471171 -1609.35304965330 0.000009055960 -1609.35306017446 -0.000010521164 -1609.35306039046 -0.000000216001 -1609.35306040926 -0.000000018794 -1609.35306056254 -0.000000153284 -1609.35306057846 -0.000000015921 -1609.35306057903 -0.000000000569 -1609.35306057909 -0.000000000065 -1609.35306057911 -0.000000000018 -1609.35306058 23 1.603628797583e+03 -6.831274867534e+03 2.097697705495e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323399986. IVT= 172186 IEndB= 172186 NGot= 939524096 MDV= 621819311 LenX= 621819311 LenY= 621768694 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= 25200 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323236440. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.29D-14 1.15D-09 XBig12= 8.72D+02 1.29D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.29D-14 1.15D-09 XBig12= 5.08D+02 7.06D+00. 84 vectors produced by pass 2 Test12= 1.29D-14 1.15D-09 XBig12= 1.56D+00 1.37D-01. 84 vectors produced by pass 3 Test12= 1.29D-14 1.15D-09 XBig12= 2.41D-03 5.37D-03. 80 vectors produced by pass 4 Test12= 1.29D-14 1.15D-09 XBig12= 8.16D-07 8.88D-05. 22 vectors produced by pass 5 Test12= 1.29D-14 1.15D-09 XBig12= 8.50D-11 1.17D-06. 3 vectors produced by pass 6 Test12= 1.29D-14 1.15D-09 XBig12= 2.53D-14 2.15D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 441 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 327.193 -6.745 184.928 -12.345 4.352 122.317 576.253 -26.845 431.805 -63.048 32.834 282.358 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1640.900S Thu Feb 8 10:34:09 2018 -88.14938 -88.13903 -18.80010 -18.80006 -18.76706 -14.21136 -14.07867 -14.03451 -10.03837 -10.03111 -9.98620 -9.98086 -9.97931 -9.96956 -9.94850 -9.94785 -9.94729 -9.94472 -9.92784 -7.75038 -7.73993 -5.77207 -5.76828 -5.76342 -5.76170 -5.75779 -5.74911 -1.10890 -0.98452 -0.95351 -0.93240 -0.87923 -0.83151 -0.78902 -0.75442 -0.72769 -0.71840 -0.70808 -0.67834 -0.63524 -0.59973 -0.59217 -0.57018 -0.54724 -0.52624 -0.50252 -0.48424 -0.46901 -0.46488 -0.45847 -0.44614 -0.43983 -0.43121 -0.43029 -0.42548 -0.41550 -0.39803 -0.38857 -0.38167 -0.37062 -0.37009 -0.36010 -0.34903 -0.34427 -0.33507 -0.29830 -0.29311 -0.27827 -0.27121 -0.26299 -0.25900 -0.25733 -0.23861 -0.23344 -0.22887 -0.22394 -0.13948 -0.10248 -0.07547 -0.05988 -0.05495 -0.05030 -0.03184 -0.00657 0.00853 0.02640 0.04111 0.05700 0.06912 0.08717 0.09838 0.11115 0.12215 0.12464 0.12988 0.13057 0.14033 0.14420 0.14916 0.16049 0.17870 0.18475 0.19763 0.20280 0.21528 0.22136 0.22792 0.23990 0.24312 0.25185 0.26560 0.26907 0.27960 0.28505 0.29575 0.30227 0.30714 0.31211 0.31788 0.31950 0.32494 0.33790 0.34730 0.35131 0.35538 0.35684 0.37241 0.37314 0.37679 0.38282 0.38455 0.39823 0.40660 0.41808 0.42746 0.43678 0.45718 0.46220 0.48396 0.49149 0.50145 0.51080 0.51466 0.52696 0.53463 0.55100 0.55784 0.56116 0.56969 0.57940 0.59026 0.60330 0.60921 0.61724 0.62660 0.64258 0.65485 0.67002 0.67625 0.70554 0.72382 0.73206 0.73700 0.74547 0.76366 0.77751 0.79938 0.81248 0.81700 0.83485 0.85285 0.85357 0.88449 0.88842 0.89680 0.92801 0.94112 0.95194 0.98227 1.00608 1.01132 1.02086 1.04924 1.06305 1.07501 1.17224 1.19184 1.20293 1.24253 1.29595 1.33620 1.36624 1.42577 1.44622 1.54120 1.62235 1.73680 5.07046 5.07086 5.09630 5.10537 5.17542 5.21388 7.35649 7.51349 22.23363 22.34807 22.38502 22.40187 22.51497 22.53565 22.58075 22.59063 22.60630 22.66859 22.73924 31.34110 31.43337 31.48705 41.44804 41.50931 41.55192 191.60756 191.78802 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 S S O O O N N N C C C C C C C C C C C H H H H H H H H H 0.329272 0.295880 -0.179167 -0.210816 -0.212310 -0.362009 0.044746 0.023563 -0.219412 -0.090346 -0.210181 0.380397 -0.561074 -0.360027 -0.340024 -0.109347 -0.143543 0.226611 -0.776383 0.270432 0.254117 0.290913 0.290917 0.288140 0.327440 0.220768 0.270402 0.261039 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 S S O O O N N N C C C C C C C C C C C 0.329272 0.295880 -0.179167 -0.210816 -0.212310 -0.034568 0.044746 0.023563 -0.219412 0.180086 0.043936 0.380397 -0.561074 -0.069114 -0.049107 -0.109347 0.144596 0.226611 -0.024174 0.00000 -2.19867169e+00 -1.20801305e+00 -1.51408718e+00 3.27193334e+02 -6.74532386e+00 1.84928067e+02 -1.23447903e+01 4.35221371e+00 1.22316575e+02 -4.0780 -1.5477 -0.0012 -0.0009 0.0022 5.1713 15.1275 20.6675 31.7973 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.0647 20.6197 31.7658 37.7727 51.6720 70.4051 72.2935 88.1962 103.9801 154.5450 174.2250 219.5717 261.7026 268.8111 294.9671 306.0741 332.9089 396.8842 410.4219 440.7727 471.6425 494.3840 506.5011 519.8882 533.6469 567.1960 568.9011 589.8099 607.6237 620.8437 659.5015 662.8049 685.5242 724.8634 787.0942 792.2879 840.6268 852.0331 859.0126 871.0803 941.8656 983.8068 986.5072 992.5015 997.1469 1033.7563 1060.5312 1063.5339 1093.7038 1110.2112 1178.1729 1187.5193 1221.4200 1235.3116 1244.8137 1288.0965 1355.7409 1384.7483 1395.6492 1411.1949 1436.3033 1454.9619 1459.0068 1461.7355 1471.4281 1543.5448 1588.6631 1589.9933 1669.5997 2993.1388 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