Gaussian 09 GINC-KIMIK2021 CBGUSER 000170595 EM64L-G09RevD.01 6-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 300.3093 0 1 AuxInfo=1/0/N:13,14,15,16,12,6,8,9,7,10,11,5,1,2,3,4/E:(1,2)(3,4)(6,9)(7,8,10,11)(13,14)(15,16)/CRV:7.1,8.1,10.1,11.1/rA:26SSSSOOOO1O1O1O1CCCCCHHHHHHHHHH/rB:;s1;s2;;s3;s4;s3;s3;s4;s4;;s5s12;s5s12;s1s12;s2s12;s13;s13;s14;s14;s15;s15;s16;s16;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23118.inp" -scrdir="/scratch/" chk=000170595.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000170595 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 32 32 32 32 16 16 16 16 16 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 3 3 3 4 4 4 5 5 6 7 12 12 12 12 13 13 14 14 15 15 16 16 3 15 4 16 6 8 9 7 10 11 13 14 25 26 13 14 15 16 17 18 19 20 21 22 23 24 2.0957 1.8117 2.0958 1.8113 1.63 1.4504 1.4502 1.6301 1.4504 1.4503 1.4458 1.4459 0.986 0.9861 1.5246 1.5244 1.5089 1.5101 1.0949 1.0947 1.0949 1.0946 1.0978 1.0917 1.096 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 1 1 1 6 6 8 2 2 2 7 7 10 13 3 4 13 13 13 14 14 15 5 5 5 12 12 17 5 5 5 12 12 19 1 1 1 12 12 21 2 2 2 12 12 23 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 6 7 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 15 16 6 8 9 8 9 9 7 10 11 10 11 11 14 25 26 14 15 16 15 16 16 12 17 18 17 18 18 12 19 20 19 20 20 12 21 22 21 22 22 12 23 24 23 24 24 102.4487 102.4545 104.3025 107.3552 107.3502 107.9204 107.9195 120.8171 104.3121 107.3583 107.3484 107.9197 107.9207 120.8086 90.9737 115.3336 115.3325 85.1081 114.5339 114.1768 114.5845 114.0923 111.9363 91.8378 111.0966 110.0257 116.2385 117.5848 108.8183 91.8395 110.9104 111.0747 116.4671 116.7656 108.6975 110.3236 105.2256 110.9485 109.36 116.0307 104.2241 110.2853 108.8229 108.1333 111.5406 111.3958 106.5167 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 3 3 3 16 16 16 4 4 4 1 8 9 2 10 11 14 14 14 13 13 13 14 14 14 15 15 15 16 16 16 13 13 13 15 15 15 16 16 16 13 13 13 14 14 14 16 16 16 13 13 13 14 14 14 15 15 15 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 3 3 3 15 15 15 4 4 4 16 16 16 6 6 6 7 7 7 13 13 13 14 14 14 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 6 8 9 12 21 22 7 10 11 12 23 24 25 25 25 26 26 26 12 17 18 12 19 20 5 17 18 5 17 18 5 17 18 5 19 20 5 19 20 5 19 20 1 21 22 1 21 22 1 21 22 2 23 24 2 23 24 2 23 24 -179.9994 -65.6464 65.6505 179.9991 -62.1497 49.9905 -179.9996 -65.6416 65.6454 -179.9981 -57.3452 57.9758 -58.2852 -172.2376 55.6612 -58.2698 -172.2298 55.6794 -3.8074 -122.9178 116.5112 3.8078 -115.508 123.4939 3.6236 118.2886 -110.1624 118.4538 -126.8813 4.6677 -110.6232 4.0418 135.5908 -3.6234 110.889 -118.4038 -118.4035 -3.8911 126.816 110.7073 -134.7802 -4.0731 60.2598 -55.0163 -172.4972 156.3296 41.0536 -76.4273 -71.7427 172.9812 55.5003 -179.739 59.2163 -59.6603 84.6169 -36.4278 -155.3044 -47.5576 -168.6023 72.5211 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 143 156 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 26 26 26 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= 41978 LenC2= 7286 LenP2D= 21705. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 3.12D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 40 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00103 0.00161 0.00559 0.00584 0.00807 0.00921 0.00975 0.01084 0.02079 0.02876 0.03317 0.04557 0.04969 0.05124 0.05337 0.05413 0.05720 0.06170 0.06495 0.07392 0.07888 0.08250 0.09385 0.09659 0.10077 0.10482 0.10756 0.11240 0.11804 0.12201 0.12213 0.14121 0.14274 0.14867 0.14915 0.15382 0.16043 0.16337 0.16724 0.17863 0.19392 0.20421 0.20895 0.22948 0.23834 0.24208 0.25502 0.26460 0.28203 0.28367 0.29026 0.30142 0.31728 0.33176 0.33935 0.34073 0.34200 0.34281 0.34415 0.34490 0.35057 0.35497 0.36612 0.36896 0.37667 0.45830 0.50252 0.50555 0.53199 0.93492 0.94822 0.95793 RFO step: Lambda=-3.80278979D-07. 1 2 3 0.00178297 0.00000165 0.00000000 0.00000149 0.00000087 0.00000087 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 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 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 4.60546 3.56350 4.57962 3.57078 3.51234 3.04275 3.06208 3.49918 3.04247 3.06137 2.85502 2.85345 1.89683 1.89723 2.96322 2.96681 2.90595 2.89598 2.09169 2.08238 2.08377 2.08786 2.10007 2.08831 2.09586 2.09270 1.66983 1.66804 1.66633 1.98282 1.88693 1.89708 1.88537 2.09473 1.66717 1.98114 1.88940 1.89444 1.89050 2.09177 1.56604 1.88833 1.88919 1.49298 1.97077 1.98599 1.92838 2.04493 1.98794 1.58982 1.93329 1.95494 1.99011 2.04537 1.92603 1.58908 1.94482 1.93920 2.04907 1.98771 1.92874 1.98368 1.85835 1.84472 1.92798 1.95780 1.88521 2.00640 1.85836 1.81616 1.94457 1.94888 1.88038 1.72557 -2.58262 -0.21175 -1.91457 0.21202 2.21416 1.75292 -2.55831 -0.19083 -1.72145 0.44088 2.42491 3.00664 0.96107 -1.33790 2.85790 0.81456 -1.48246 0.21596 -1.81348 2.31112 -0.21569 -2.31204 1.81204 -0.20822 1.77060 -2.22482 1.71821 -2.58615 -0.29839 -2.26390 -0.28508 2.00269 0.20833 2.21378 -1.77619 -1.76072 0.24472 2.53793 2.20678 -2.07095 0.22226 1.29896 -0.78848 -2.89278 2.93767 0.85023 -1.25407 -1.00114 -3.08858 1.09031 3.06267 0.94669 -1.15686 1.36077 -0.75521 -2.85876 -0.92782 -3.04380 1.13584 -0.00013 0.00000 -0.00010 -0.00001 0.00009 0.00002 -0.00017 0.00009 0.00000 -0.00001 -0.00004 0.00002 -0.00002 0.00004 0.00003 -0.00003 -0.00001 0.00004 0.00001 0.00001 0.00001 0.00002 0.00004 0.00003 -0.00003 0.00001 0.00000 -0.00001 0.00011 0.00006 -0.00011 -0.00006 -0.00001 0.00002 -0.00001 -0.00002 -0.00002 -0.00006 0.00005 0.00006 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00003 0.00004 -0.00004 -0.00002 -0.00004 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00002 0.00003 0.00002 -0.00001 0.00003 0.00000 0.00002 -0.00006 -0.00002 0.00005 0.00002 0.00003 0.00005 -0.00005 -0.00003 0.00001 0.00005 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00003 -0.00002 -0.00002 0.00001 -0.00003 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00070 -0.00002 -0.00131 -0.00030 0.00073 -0.00004 -0.00017 0.00100 -0.00007 0.00007 0.00012 -0.00013 -0.00006 0.00009 0.00015 -0.00011 -0.00010 0.00005 -0.00005 0.00000 0.00000 0.00002 0.00001 0.00013 -0.00005 0.00003 -0.00003 0.00022 0.00018 0.00055 -0.00051 -0.00014 0.00007 -0.00010 0.00024 0.00013 -0.00031 -0.00050 0.00021 0.00023 0.00008 -0.00010 -0.00047 0.00006 0.00012 0.00003 0.00030 -0.00038 -0.00008 0.00003 0.00016 -0.00009 0.00031 -0.00026 -0.00010 0.00021 0.00002 -0.00017 -0.00016 0.00025 -0.00011 0.00009 -0.00022 0.00013 0.00028 -0.00015 -0.00015 0.00008 -0.00007 -0.00002 -0.00016 0.00013 0.00005 0.00112 0.00121 0.00109 -0.00031 -0.00006 -0.00027 -0.00010 -0.00050 -0.00035 0.00027 0.00006 0.00007 -0.00056 -0.00120 -0.00102 0.00122 0.00111 0.00102 -0.00094 -0.00132 -0.00124 0.00092 0.00099 0.00125 0.00091 0.00116 0.00107 0.00127 0.00152 0.00143 0.00129 0.00155 0.00146 -0.00089 -0.00078 -0.00085 -0.00107 -0.00096 -0.00103 -0.00087 -0.00077 -0.00084 -0.00086 -0.00084 -0.00075 -0.00061 -0.00059 -0.00049 -0.00095 -0.00093 -0.00083 -0.00165 -0.00148 -0.00152 -0.00154 -0.00138 -0.00142 -0.00152 -0.00135 -0.00139 -0.00054 -0.00005 -0.00072 0.00016 0.00011 0.00000 -0.00005 0.00013 -0.00002 -0.00002 -0.00016 0.00012 0.00003 0.00000 0.00003 0.00000 -0.00007 0.00006 0.00005 0.00003 0.00001 -0.00005 0.00005 0.00000 -0.00006 0.00003 0.00011 0.00040 0.00034 -0.00010 -0.00008 0.00001 -0.00015 0.00004 -0.00003 -0.00050 0.00030 -0.00008 0.00009 0.00018 0.00003 -0.00010 0.00002 0.00001 0.00023 -0.00003 -0.00021 0.00026 -0.00019 0.00002 -0.00003 0.00007 -0.00021 0.00015 0.00000 -0.00006 0.00009 0.00024 -0.00004 -0.00023 0.00003 0.00007 0.00011 0.00005 0.00007 -0.00007 -0.00023 -0.00006 0.00024 -0.00027 0.00031 -0.00025 0.00002 0.00000 0.00016 0.00004 0.00092 0.00113 0.00094 -0.00202 -0.00227 -0.00218 0.00067 0.00122 0.00121 -0.00009 -0.00014 -0.00008 0.00003 0.00061 0.00037 0.00000 0.00022 0.00020 0.00000 0.00005 -0.00023 -0.00001 -0.00008 -0.00015 -0.00021 -0.00029 -0.00035 -0.00030 -0.00037 -0.00044 -0.00001 0.00004 -0.00020 -0.00025 -0.00019 -0.00044 0.00000 0.00006 -0.00019 0.00022 -0.00001 0.00028 0.00023 0.00000 0.00029 0.00023 -0.00001 0.00029 0.00085 0.00033 0.00027 0.00072 0.00020 0.00014 0.00097 0.00045 0.00039 -0.00124 -0.00007 -0.00203 -0.00014 0.00084 -0.00005 -0.00022 0.00113 -0.00009 0.00004 -0.00004 0.00000 -0.00003 0.00009 0.00018 -0.00012 -0.00017 0.00010 0.00000 0.00003 0.00002 -0.00003 0.00006 0.00013 -0.00011 0.00007 0.00008 0.00062 0.00052 0.00045 -0.00059 -0.00013 -0.00007 -0.00006 0.00020 -0.00037 -0.00001 -0.00058 0.00030 0.00042 0.00012 -0.00020 -0.00046 0.00007 0.00035 0.00000 0.00009 -0.00012 -0.00028 0.00005 0.00012 -0.00002 0.00010 -0.00012 -0.00010 0.00015 0.00011 0.00007 -0.00020 0.00002 -0.00008 0.00016 -0.00011 0.00017 0.00035 -0.00023 -0.00038 0.00002 0.00016 -0.00029 0.00015 -0.00011 0.00006 0.00112 0.00137 0.00113 0.00061 0.00107 0.00067 -0.00212 -0.00278 -0.00253 0.00094 0.00127 0.00128 -0.00066 -0.00134 -0.00111 0.00125 0.00173 0.00139 -0.00094 -0.00110 -0.00105 0.00091 0.00104 0.00101 0.00090 0.00108 0.00092 0.00105 0.00124 0.00108 0.00100 0.00118 0.00102 -0.00090 -0.00074 -0.00105 -0.00131 -0.00115 -0.00146 -0.00087 -0.00071 -0.00103 -0.00064 -0.00085 -0.00046 -0.00037 -0.00059 -0.00019 -0.00072 -0.00094 -0.00055 -0.00080 -0.00115 -0.00125 -0.00083 -0.00118 -0.00128 -0.00055 -0.00090 -0.00100 4.60422 3.56343 4.57759 3.57063 3.51318 3.04270 3.06186 3.50031 3.04238 3.06141 2.85498 2.85344 1.89680 1.89732 2.96340 2.96670 2.90579 2.89608 2.09169 2.08242 2.08379 2.08783 2.10013 2.08845 2.09576 2.09277 1.66991 1.66866 1.66685 1.98327 1.88634 1.89695 1.88529 2.09467 1.66737 1.98077 1.88940 1.89386 1.89081 2.09219 1.56615 1.88813 1.88874 1.49305 1.97112 1.98599 1.92847 2.04481 1.98767 1.58988 1.93341 1.95492 1.99022 2.04526 1.92593 1.58923 1.94494 1.93927 2.04887 1.98773 1.92866 1.98384 1.85824 1.84489 1.92833 1.95757 1.88483 2.00643 1.85852 1.81586 1.94471 1.94877 1.88044 1.72669 -2.58125 -0.21062 -1.91396 0.21309 2.21483 1.75080 -2.56109 -0.19336 -1.72051 0.44215 2.42619 3.00598 0.95974 -1.33901 2.85915 0.81629 -1.48106 0.21502 -1.81458 2.31008 -0.21477 -2.31099 1.81305 -0.20732 1.77168 -2.22390 1.71927 -2.58492 -0.29731 -2.26290 -0.28390 2.00371 0.20743 2.21304 -1.77725 -1.76203 0.24358 2.53647 2.20591 -2.07166 0.22123 1.29832 -0.78933 -2.89324 2.93730 0.84964 -1.25426 -1.00186 -3.08952 1.08976 3.06187 0.94554 -1.15811 1.35994 -0.75639 -2.86004 -0.92837 -3.04469 1.13484 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000169 0.000035 0.007741 0.001783 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.876728e-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 1 1 2 2 3 3 3 4 4 4 5 5 6 7 12 12 12 12 13 13 14 14 15 15 16 16 3 15 4 16 6 8 9 7 10 11 13 14 25 26 13 14 15 16 17 18 19 20 21 22 23 24 2.4371 1.8857 2.4234 1.8896 1.8587 1.6102 1.6204 1.8517 1.61 1.62 1.5108 1.51 1.0038 1.004 1.5681 1.57 1.5378 1.5325 1.1069 1.102 1.1027 1.1048 1.1113 1.1051 1.1091 1.1074 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 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 3 4 1 1 1 6 6 8 2 2 2 7 7 10 13 3 4 13 13 13 14 14 15 5 5 5 12 12 17 5 5 5 12 12 19 1 1 1 12 12 21 2 2 2 12 12 23 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 6 7 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 15 16 6 8 9 8 9 9 7 10 11 10 11 11 14 25 26 14 15 16 15 16 16 12 17 18 17 18 18 12 19 20 19 20 20 12 21 22 21 22 22 12 23 24 23 24 24 95.674 95.5715 95.4734 113.6075 108.113 108.6948 108.0236 120.0191 95.5218 113.5107 108.2548 108.5431 108.3179 119.8495 89.7273 108.1931 108.2428 85.5413 112.9168 113.7887 110.4878 117.1661 113.9007 91.0901 110.7693 112.01 114.025 117.1912 110.3532 91.0475 111.4301 111.108 117.403 113.8875 110.5088 113.6562 106.4757 105.6945 110.4653 112.1736 108.0145 114.9585 106.476 104.0581 111.4154 111.6626 107.7378 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 3 3 3 16 16 16 4 4 4 1 8 9 2 10 11 14 14 14 13 13 13 14 14 14 15 15 15 16 16 16 13 13 13 15 15 15 16 16 16 13 13 13 14 14 14 16 16 16 13 13 13 14 14 14 15 15 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 3 3 3 15 15 15 4 4 4 16 16 16 6 6 6 7 7 7 13 13 13 14 14 14 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 6 8 9 12 21 22 7 10 11 12 23 24 25 25 25 26 26 26 12 17 18 12 19 20 5 17 18 5 17 18 5 17 18 5 19 20 5 19 20 5 19 20 1 21 22 1 21 22 1 21 22 2 23 24 2 23 24 2 23 98.8679 -147.9733 -12.1326 -109.6967 12.1478 126.8619 100.4351 -146.5804 -10.9339 -98.6319 25.2606 138.9373 172.2679 55.0655 -76.6559 163.7458 46.671 -84.9385 12.3735 -103.9045 132.4175 -12.3581 -132.4699 103.8222 -11.9301 101.4477 -127.4728 98.4465 -148.1757 -17.0962 -129.7119 -16.3341 114.7454 11.9366 126.8402 -101.7685 -100.882 14.0216 145.4129 126.4395 -118.6569 12.7344 74.4252 -45.1765 -165.7438 168.3163 48.7146 -71.8527 -57.3611 -176.9628 62.4699 175.4779 54.2415 -66.283 77.9663 -43.2701 -163.7946 -53.1602 -174.3966 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 300.3093 AuxInfo=1/0/N:13,14,15,16,12,6,8,9,7,10,11,5,1,2,3,4/E:(1,2)(3,4)(6,9)(7,8,10,11)(13,14)(15,16)/CRV:7.1,8.1,10.1,11.1/rA:26SSSSOOOO1O1O1O1CCCCCHHHHHHHHHH/rB:;s1;s2;;s3;s4;s3;s3;s4;s4;;s5s12;s5s12;s1s12;s2s12;s13;s13;s14;s14;s15;s15;s16;s16;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.906628 0.000000 2.095684 5.119156 0.000000 5.384227 2.095766 6.659190 0.000000 4.393532 4.575202 6.049597 6.093366 0.000000 2.955760 6.268801 1.629989 7.500271 7.203729 0.000000 6.373143 2.956093 7.250098 1.630095 7.369601 8.117128 0.000000 2.882494 4.690577 1.450360 6.124598 6.649014 2.493037 6.412565 0.000000 2.882305 5.961098 1.450219 7.719568 6.001795 2.492913 8.337688 2.522252 0.000000 5.103351 2.882615 6.386780 1.450354 6.562117 6.930481 2.493110 5.939515 7.599717 0.000000 6.297398 2.882382 7.779322 1.450271 6.022028 8.684501 2.493061 7.365002 8.722334 2.522186 0.000000 2.730941 2.730860 4.444275 4.444954 2.134472 5.644117 5.644601 4.800394 4.800283 4.801364 4.801132 0.000000 3.186177 4.144607 5.046659 5.592519 1.445778 6.022900 6.953228 5.753403 5.198600 5.766854 5.769431 1.524571 0.000000 4.099766 3.463934 5.568280 5.192037 1.445868 6.908215 6.279459 5.878752 5.634837 5.860631 5.230228 1.524443 2.062003 0.000000 1.811709 2.989187 3.051407 4.910755 3.269777 4.422527 5.836073 3.397951 3.397841 5.136290 5.620398 1.508908 2.551774 2.552389 0.000000 3.264905 1.811295 5.054424 3.051291 3.190871 6.084496 4.422520 5.140791 5.756449 3.397946 3.397762 1.510058 2.547614 2.546289 2.501898 0.000000 3.651239 4.443128 5.670681 5.520052 2.104416 6.443473 7.016521 6.381615 5.979745 5.543152 5.579023 2.235851 1.094877 2.866101 3.378005 2.657953 0.000000 2.968610 4.910155 4.643009 6.449476 2.091073 5.518660 7.760727 5.582000 4.594164 6.498607 6.759449 2.251293 1.094697 2.807133 2.689961 3.430891 1.780548 0.000000 4.372251 3.978281 5.480239 5.885057 2.102265 6.940996 6.781553 5.760310 5.323831 6.613363 6.020921 2.238457 2.805977 1.094946 2.670295 3.416945 3.767917 3.238748 0.000000 4.936341 3.354075 6.429591 4.840790 2.103999 7.776821 5.883231 6.571422 6.601183 5.712972 4.628303 2.241637 2.870024 1.094581 3.382566 2.665456 3.408034 3.770029 1.779166 0.000000 2.352061 3.960648 3.129871 5.952025 3.226695 4.575040 6.820724 3.685905 2.976695 6.231903 6.590868 2.140166 2.761993 2.667274 1.097829 3.442888 3.763699 2.589830 2.410682 3.650087 0.000000 2.426606 2.571413 3.096300 4.581208 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.38191 -88.38038 -88.13693 -88.13620 -18.84790 -18.84647 -18.80081 -18.79968 -18.79786 -18.79598 -18.78285 -9.98052 -9.97428 -9.97355 -9.97323 -9.97259 -7.98377 -7.98224 -7.74319 -7.74254 -6.00255 -6.00158 -6.00103 -6.00005 -5.99946 -5.99794 -5.76750 -5.76684 -5.76093 -5.76024 -5.75045 -5.74982 -1.15149 -1.14996 -1.01998 -1.01858 -1.01115 -1.00954 -1.00915 -0.83395 -0.79633 -0.75464 -0.69344 -0.67444 -0.67037 -0.64014 -0.62541 -0.55627 -0.54357 -0.52876 -0.49603 -0.49394 -0.49334 -0.48511 -0.45902 -0.45752 -0.45202 -0.43144 -0.41063 -0.40698 -0.40507 -0.39605 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74110 1.22727 0.97817 1.00777 1.08985 0.85664 1.79889 1.80198 1.79594 0.21035 0.20956 0.21115 0.70943 0.75397 0.66861 0.61524 0.63827 0.55140 0.74110 1.22726 0.97825 1.00760 1.09101 0.85617 1.79720 1.80031 1.79925 0.21063 0.20990 0.21057 0.68598 0.73309 0.71198 0.59280 0.59239 0.63192 0.74098 1.22748 0.97510 1.00740 1.17263 0.43542 1.80000 1.79973 1.79835 0.20777 0.20776 0.20845 0.74980 0.74662 0.72655 0.41463 0.39995 0.40983 0.74098 1.22748 0.97512 1.00736 1.17259 0.43501 1.80026 1.79872 1.79911 0.20786 0.20799 0.20813 0.75147 0.73517 0.73626 0.44129 0.39668 0.38550 1.13240 0.85928 0.95450 0.90256 1.30388 1.10786 1.00417 0.40015 0.35227 0.19999 1.13237 0.85937 0.94435 0.94958 1.22729 1.14879 1.07886 0.45114 0.44628 0.32694 1.13237 0.85937 0.94436 0.94943 1.29002 1.13222 1.03268 0.51164 0.43549 0.27709 1.13263 0.85893 0.97042 1.00769 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6.1131 10.5790 17.8254 -12.2265 2.6977 25.6117 10.1561 -35.2910 -5751.0319 -2793.9066 -509.7361 -15.8689 417.9401 -5.3491 4.3111 41.3395 -15.9988 -1376.5579 -849.6011 -443.1594 -33.5496 29.9412 -13.1134 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 0 300.3093 AuxInfo=1/0/N:13,14,15,16,12,5,1,2;6,8,9,3;7,10,11,4/E:(1,2)(3,4)(7,8);2*(2,3)/CRV:7.1,8.1;2*2.1,3.1,4.3/rA:26S1S1S3S3OOOO1O1O1O1CCCCCHHHHHHHHHH/rB:;;;;s3;s4;s3;s3;s4;s4;;s5s12;s5s12;s1s12;s2s12;s13;s13;s14;s14;s15;s15;s16;s16;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.984623 0.000000 2.437104 6.208740 0.000000 6.130583 2.423428 8.084514 0.000000 4.534130 4.863915 4.822102 5.217885 0.000000 3.202840 6.602883 1.858650 8.280315 4.630539 0.000000 6.339728 3.188313 8.013764 1.851685 4.996678 8.498499 0.000000 3.416875 7.371639 1.610152 9.428673 6.430605 2.822350 9.372040 0.000000 3.319723 6.436402 1.620382 7.994409 4.167095 2.818498 7.593969 2.797999 0.000000 7.362847 3.402658 9.474814 1.610005 6.826762 9.710380 2.813720 10.730528 9.471122 0.000000 6.379574 3.310135 8.085500 1.620006 4.562486 7.947506 2.817575 9.543896 7.961844 2.795153 0.000000 2.871889 2.891850 4.206655 4.054034 2.198072 4.337658 4.193006 5.705089 4.123393 5.579260 3.900845 0.000000 3.488390 4.320840 4.047142 5.188113 1.510810 3.597250 5.400787 5.623408 3.918468 6.745238 4.581605 1.568067 0.000000 4.267235 3.629035 5.188215 3.912102 1.509980 5.363198 3.550600 6.747562 4.624486 5.512663 3.595889 1.569970 2.130932 0.000000 1.885722 3.277571 3.225549 4.961016 3.120432 3.982384 4.804438 4.590701 3.165802 6.365331 5.187847 1.537765 2.588719 2.553338 0.000000 3.291651 1.889574 5.184860 3.214447 3.443971 5.157908 3.993244 6.533991 5.438123 4.572555 3.149800 1.532487 2.597298 2.647698 2.573481 0.000000 4.170670 4.548274 4.863472 5.174009 2.166500 4.071169 5.696429 6.376782 4.913599 6.665129 4.300344 2.257720 1.106875 2.774430 3.508986 2.687121 0.000000 3.189821 5.040628 3.173898 6.189896 2.178234 2.545313 6.354038 4.727344 3.161612 7.727119 5.660612 2.291796 1.101950 3.013003 2.728386 3.363431 1.813261 0.000000 4.544224 3.994658 5.318638 4.276361 2.170863 5.816734 3.429233 6.811176 4.515547 5.801613 4.259491 2.296576 3.010287 1.102685 2.671887 3.436589 3.805822 3.686149 0.000000 5.095348 3.578098 6.216677 3.192321 2.168486 6.254753 2.968668 7.774683 5.720339 4.780022 2.645304 2.256170 2.775158 1.104849 3.467373 2.752260 3.039313 3.807939 1.813911 0.000000 2.445328 4.315334 2.815418 5.775341 2.927494 3.752710 5.362601 4.241642 2.265344 7.235676 5.899263 2.189691 2.736041 2.712191 1.111309 3.528278 3.810216 2.630515 2.585202 3.782547 0.000000 2.429936 2.890216 3.999052 4.632455 3.863066 4.992903 4.283827 5.174384 3.875999 5.906498 5.193000 2.206507 3.546801 2.923072 1.105089 2.884306 4.407520 3.815118 2.755635 3.692025 1.793272 0.000000 4.330042 2.447303 6.058909 2.873952 3.511189 5.792357 3.931838 7.464002 6.233406 4.231827 2.326969 2.195396 2.828073 2.821683 3.533835 1.109084 2.540586 3.764126 3.761249 2.528200 4.368841 3.868533 0.000000 2.918217 2.411105 4.921348 4.075469 4.109901 4.741448 5.020332 6.130334 5.499354 5.250956 4.007442 2.197225 2.924793 3.582809 2.896905 1.107409 2.884843 3.416446 4.373737 3.794671 3.883056 3.327184 1.790195 0.000000 4.142596 7.591022 2.372151 9.213861 5.236576 1.003760 9.376747 2.965799 3.122891 10.668352 8.818548 5.231938 4.353809 6.125198 4.871166 6.118379 4.791109 3.260014 6.534992 7.029437 4.497055 5.873920 6.704190 5.721650 0.000000 7.340031 4.110964 8.966287 2.366564 5.695694 9.430841 1.003973 10.338488 8.472292 2.900571 3.189342 5.119985 6.230904 4.323699 5.773664 4.915937 6.469350 7.214645 4.155039 3.623973 6.271680 5.251766 4.726320 5.945546 10.290524 0.000000 0.7981625 0.1460206 0.1361247 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= 200 200 200 200 200 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 41978 LenC2= 7195 LenP2D= 21476. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 4.00D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 26 MxSgA2= 26. 1 Closed 1 0 1 -2312.63163277443 -2311.89346931175 0.738163462682 -2313.05650452899 -1.163035217240 -2313.31796508509 -0.261460556101 -2313.54999196304 -0.232026877948 -2313.60283772768 -0.052845764638 -2313.61466396289 -0.011826235212 -2313.61606086941 -0.001396906520 -2313.61669504485 -0.000634175442 -2313.61671575687 -0.000020712017 -2313.61672074642 -0.000004989553 -2313.61673549433 -0.000014747908 -2313.61673490837 0.000000585957 -2313.61673582780 -0.000000919426 -2313.61673602661 -0.000000198810 -2313.61673609365 -0.000000067046 -2313.61673609546 -0.000000001808 -2313.61673609573 -0.000000000263 -2313.61673609570 0.000000000021 -2313.61673609569 0.000000000015 -2313.61673610 20 2.310191167636e+03 -9.111389533897e+03 2.669875859094e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882001. IVT= 155978 IEndB= 155978 NGot= 939524096 MDV= 684473788 LenX= 684473788 LenY= 684428403 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.91851933e-01 1.16790913e+00 1.80294341e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 16 16 16 16 8 8 8 8 8 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.046924102 0.023428749 -0.078119217 -0.057328780 0.006498781 0.070340335 0.025541018 0.010822747 -0.050075189 -0.035844813 -0.001941619 0.044071965 0.002315631 0.045541852 -0.001386142 -0.024418642 -0.045203801 -0.060994246 0.011735966 -0.061104970 0.049930812 0.073751234 -0.115925204 0.092070409 -0.120169419 0.107025608 0.072606038 -0.045646059 -0.084061838 -0.135149632 0.128764435 0.120335377 -0.010234473 0.000446826 -0.025612803 0.004393784 -0.008524400 0.003007165 -0.032611348 0.010419641 0.003730859 0.033451273 -0.024336385 0.012824780 0.032644459 0.013804254 0.008469407 -0.032434969 0.002919301 -0.001749499 -0.007561931 -0.007656873 -0.006506564 -0.001447856 -0.004024297 -0.002276776 0.007350605 0.007256394 -0.002778627 0.002512509 -0.001865698 0.007210929 0.002487375 0.009483043 -0.007292004 0.001201945 0.002290357 0.006123818 0.000219595 -0.004338676 -0.003958759 -0.005008305 -0.006123074 0.002497535 -0.005015234 0.004624912 0.000894855 0.006757438 0.135149632 0.045644206 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2313.81468193923 -2313.81474419337 -0.000062254142 -2313.81470050243 0.000043690944 -2313.81474753052 -0.000047028092 -2313.81474966307 -0.000002132545 -2313.81499110240 -0.000241439339 -2313.81498782631 0.000003276097 -2313.81499155179 -0.000003725478 -2313.81499139362 0.000000158162 -2313.81499169704 -0.000000303419 -2313.81499174951 -0.000000052465 -2313.81499175049 -0.000000000981 -2313.81499175144 -0.000000000947 -2313.81499175152 -0.000000000081 -2313.81499175160 -0.000000000082 -2313.81499175155 0.000000000054 -2313.81499175 16 2.306412746380e+03 -8.936148174825e+03 2.586052822674e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882001. IVT= 155978 IEndB= 155978 NGot= 939524096 MDV= 684473788 LenX= 684473788 LenY= 684428403 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= 22578 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.347586 -88.340556 -88.153518 -88.147577 -18.840622 -18.835245 -18.831432 -18.830923 -18.827089 -18.826422 -18.779282 -9.974057 -9.968054 -9.966847 -9.963967 -9.963706 -7.938063 -7.931158 -7.752140 -7.746226 -5.958055 -5.957115 -5.954415 -5.951206 -5.950195 -5.947420 -5.777266 -5.771257 -5.771227 -5.765303 -5.760080 -5.754285 -1.039867 -1.033870 -0.958610 -0.955695 -0.949920 -0.942782 -0.937821 -0.796878 -0.750320 -0.707971 -0.670741 -0.656977 -0.647465 -0.609129 -0.589460 -0.514615 -0.511125 -0.505478 -0.486972 -0.481360 -0.464332 -0.457205 -0.455733 -0.450077 -0.433591 -0.414093 -0.401005 -0.396111 -0.392667 -0.375880 -0.370090 -0.360605 -0.354112 -0.323374 -0.318560 -0.314816 -0.310781 -0.308420 -0.302714 -0.298043 -0.296586 -0.292240 -0.287288 -0.284667 -0.281429 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74119 1.22713 0.98034 1.00659 1.10563 0.89695 1.78617 1.79674 1.80778 0.21424 0.21207 0.20971 0.51630 0.66259 0.81556 0.43294 0.64286 0.83334 0.74119 1.22711 0.98049 1.00637 1.10845 0.89326 1.78806 1.79439 1.80807 0.21386 0.21250 0.20953 0.54205 0.63060 0.82130 0.47437 0.60172 0.82201 0.74116 1.22720 0.97904 1.00543 1.18407 0.56661 1.79791 1.79612 1.79389 0.20948 0.20927 0.21012 0.70055 0.68545 0.64962 0.48385 0.38172 0.41096 0.74115 1.22722 0.97889 1.00557 1.18181 0.56661 1.79759 1.79649 1.79395 0.20936 0.20915 0.21025 0.69819 0.69094 0.64884 0.46372 0.38239 0.43013 1.13257 0.85915 0.96393 0.93043 1.14624 1.10650 1.09592 0.33063 0.38088 0.29818 1.13268 0.85917 0.96811 0.96216 1.11606 1.21625 0.99701 0.40885 0.48474 0.41117 1.13268 0.85916 0.96865 0.96218 1.10047 1.26857 0.96049 0.41270 0.52175 0.36232 1.13293 0.85880 0.99147 1.01299 0.94237 1.07132 1.22556 0.33957 0.40845 0.48109 1.13292 0.85883 0.98857 1.01420 1.19308 1.01648 1.03130 0.47407 0.38316 0.38020 1.13293 0.85880 0.99136 1.01359 0.91686 1.10167 1.22110 0.32305 0.42284 0.48284 1.13291 0.85884 0.98715 1.01510 1.20985 0.96965 1.06456 0.47889 0.35912 0.40245 1.17440 0.81395 0.73647 0.44604 0.84879 0.86388 0.85867 -0.12272 -0.03877 -0.01216 1.17446 0.81409 0.74967 0.65696 0.96450 0.73831 0.86279 0.20746 0.06055 0.11059 1.17446 0.81410 0.75078 0.65305 0.87968 0.74957 0.93651 0.14330 0.06203 0.17998 1.17436 0.81406 0.71286 0.88565 0.87244 0.87505 0.89050 0.23326 0.22675 0.19492 1.17437 0.81408 0.71357 0.88187 0.88218 0.86894 0.88616 0.23602 0.23144 0.19310 0.51347 0.27572 0.51123 0.22637 0.51484 0.24908 0.51027 0.25206 0.49412 0.15160 0.50236 0.17128 0.49661 0.16216 0.50040 0.17576 0.47076 0.14036 0.47028 0.13958 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 S S S S O O O O O O O C C C C C H H H H H H H H H H 0.111875 0.124651 0.967558 0.967747 -0.244436 -0.556205 -0.548996 -0.464560 -0.472813 -0.465036 -0.478513 0.431442 -0.339377 -0.343454 -0.879859 -0.881717 0.210807 0.262399 0.236081 0.237677 0.354275 0.326362 0.341229 0.323834 0.388887 0.390142 0.00000 2.71524300e-01 1.13853705e-01 -1.65488011e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6901 0.2894 -0.4206 0.8585 -135.5587 -137.7580 -121.6670 -0.8590 18.6467 -0.2746 -3.8974 -6.0967 9.9942 -0.8590 18.6467 -0.2746 -13.6284 -11.6990 -15.7839 6.4886 109.0553 -1.2766 21.3836 13.1120 -10.0165 29.7660 -7881.1399 -1298.1360 -571.5957 -98.6431 560.0134 5.9986 -0.2340 3.5182 9.0623 -1543.4512 -1284.6198 -278.9256 13.2706 36.7623 14.0499 0 -2313.8149918 6.885E-9 5.363E-5 -2.8976544,-4.5327834,7.4304378,-0.6386139,13.8633912,-0.2041715 C01 [X(C5H10O7S4)] 0.2715243 0.1138537 -0.165488 @ -0.000112195 0.000117423 0.000048967 0.000090538 0.000051094 -0.000019337 0.000139255 -0.000028474 0.000133787 -0.000052172 0.000001867 -0.000146062 -0.000017391 -0.000018626 -0.000046768 -0.000047630 0.000092270 -0.000070853 -0.000021092 -0.000052225 0.000100346 -0.000043394 0.000034020 -0.000007563 0.000028047 -0.000113247 -0.000128229 -0.000024853 -0.000042334 0.000063021 -0.000020170 -0.000033013 0.000001789 -0.000050945 0.000028685 0.000044588 0.000035846 0.000087584 0.000061691 0.000009749 -0.000029594 0.000019350 0.000030263 -0.000051044 -0.000100596 0.000050398 -0.000018286 -0.000030458 -0.000001812 -0.000007692 -0.000017800 -0.000003669 0.000010664 -0.000019763 -0.000006996 -0.000011840 0.000007867 0.000022800 -0.000016164 -0.000008085 -0.000029592 -0.000006517 0.000056452 0.000026622 0.000031778 0.000040909 -0.000018903 -0.000019205 0.000010699 -0.000016712 -0.000016809 0.000007001 0.000011084 -0.000010713 -0.000011072 0.000022923 0.000020397 0.000010115 300.3093 AuxInfo=1/0/N:13,14,15,16,12,5,1,2;6,8,9,3;7,10,11,4/E:(1,2)(3,4)(7,8);2*(2,3)/CRV:7.1,8.1;2*2.1,3.1,4.3/rA:26S1S1S3S3OOOO1O1O1O1CCCCCHHHHHHHHHH/rB:;;;;s3;s4;s3;s3;s4;s4;;s5s12;s5s12;s1s12;s2s12;s13;s13;s14;s14;s15;s15;s16;s16;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000170595 EM64L-G09RevD.01 6-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C5H10O7S4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 300.3093 0 1 AuxInfo=1/0/N:13,14,15,16,12,5,1,2;6,8,9,3;7,10,11,4/E:(1,2)(3,4)(7,8);2*(2,3)/CRV:7.1,8.1;2*2.1,3.1,4.3/rA:26S1S1S3S3OOOO1O1O1O1CCCCCHHHHHHHHHH/rB:;;;;s3;s4;s3;s3;s4;s4;;s5s12;s5s12;s1s12;s2s12;s13;s13;s14;s14;s15;s15;s16;s16;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24762.inp" -scrdir="/scratch/" chk=000170595-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 000170595 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 32 32 32 32 16 16 16 16 16 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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| 0.000149 0.000060 0.042982 0.011348 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.067310e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1729.8675848730 212 472 212 80 80 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 26 26 26 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 0 300.3093 AuxInfo=1/0/N:13,14,15,16,12,5,1,2;6,8,9,3;7,10,11,4/E:(1,2)(3,4)(7,8);2*(2,3)/CRV:7.1,8.1;2*2.1,3.1,4.3/rA:26S1S1S3S3OOOO1O1O1O1CCCCCHHHHHHHHHH/rB:;;;;s3;s4;s3;s3;s4;s4;;s5s12;s5s12;s1s12;s2s12;s13;s13;s14;s14;s15;s15;s16;s16;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.984623 0.000000 2.437104 6.208740 0.000000 6.130584 2.423428 8.084514 0.000000 4.534130 4.863916 4.822102 5.217885 0.000000 3.202840 6.602883 1.858651 8.280315 4.630539 0.000000 6.339728 3.188312 8.013764 1.851685 4.996678 8.498498 0.000000 3.416874 7.371639 1.610152 9.428672 6.430605 2.822350 9.372040 0.000000 3.319723 6.436403 1.620382 7.994409 4.167096 2.818498 7.593969 2.797999 0.000000 7.362848 3.402658 9.474814 1.610006 6.826763 9.710380 2.813720 10.730528 9.471122 0.000000 6.379574 3.310135 8.085500 1.620006 4.562486 7.947506 2.817575 9.543896 7.961845 2.795153 0.000000 2.871889 2.891850 4.206655 4.054033 2.198073 4.337658 4.193005 5.705090 4.123394 5.579260 3.900845 0.000000 3.488389 4.320840 4.047142 5.188113 1.510811 3.597250 5.400786 5.623408 3.918469 6.745238 4.581605 1.568067 0.000000 4.267235 3.629035 5.188215 3.912102 1.509980 5.363198 3.550600 6.747563 4.624487 5.512663 3.595889 1.569970 2.130932 0.000000 1.885723 3.277571 3.225549 4.961016 3.120432 3.982385 4.804438 4.590701 3.165802 6.365331 5.187848 1.537765 2.588719 2.553338 0.000000 3.291651 1.889575 5.184860 3.214448 3.443970 5.157908 3.993243 6.533990 5.438123 4.572556 3.149800 1.532486 2.597297 2.647698 2.573480 0.000000 4.170670 4.548275 4.863473 5.174009 2.166500 4.071169 5.696428 6.376782 4.913600 6.665129 4.300344 2.257720 1.106875 2.774430 3.508986 2.687121 0.000000 3.189820 5.040629 3.173898 6.189896 2.178234 2.545312 6.354038 4.727344 3.161613 7.727120 5.660613 2.291796 1.101951 3.013004 2.728387 3.363430 1.813262 0.000000 4.544224 3.994657 5.318638 4.276361 2.170863 5.816734 3.429232 6.811176 4.515548 5.801612 4.259491 2.296576 3.010287 1.102685 2.671887 3.436588 3.805822 3.686150 0.000000 5.095349 3.578098 6.216678 3.192321 2.168487 6.254753 2.968668 7.774683 5.720340 4.780022 2.645304 2.256170 2.775159 1.104849 3.467373 2.752260 3.039313 3.807940 1.813911 0.000000 2.445328 4.315333 2.815419 5.775340 2.927494 3.752710 5.362600 4.241642 2.265344 7.235675 5.899263 2.189691 2.736040 2.712190 1.111308 3.528277 3.810216 2.630515 2.585202 3.782547 0.000000 2.429936 2.890216 3.999052 4.632455 3.863067 4.992903 4.283826 5.174384 3.876000 5.906498 5.193000 2.206507 3.546801 2.923072 1.105088 2.884306 4.407521 3.815119 2.755635 3.692026 1.793271 0.000000 4.330042 2.447304 6.058908 2.873952 3.511189 5.792356 3.931838 7.464001 6.233407 4.231827 2.326970 2.195395 2.828073 2.821683 3.533835 1.109084 2.540586 3.764126 3.761248 2.528200 4.368841 3.868533 0.000000 2.918217 2.411105 4.921348 4.075469 4.109902 4.741448 5.020332 6.130334 5.499354 5.250956 4.007442 2.197225 2.924794 3.582810 2.896906 1.107410 2.884843 3.416446 4.373737 3.794671 3.883056 3.327184 1.790195 0.000000 4.142596 7.591022 2.372151 9.213861 5.236576 1.003760 9.376747 2.965799 3.122892 10.668352 8.818548 5.231939 4.353809 6.125198 4.871167 6.118379 4.791109 3.260014 6.534993 7.029438 4.497055 5.873920 6.704189 5.721650 0.000000 7.340031 4.110964 8.966286 2.366564 5.695694 9.430841 1.003973 10.338488 8.472292 2.900571 3.189343 5.119985 6.230905 4.323699 5.773664 4.915937 6.469350 7.214645 4.155038 3.623973 6.271679 5.251766 4.726321 5.945546 10.290524 0.000000 C5H10O7S4 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 0 300.3093 AuxInfo=1/0/N:13,14,15,16,12,5,1,2;6,8,9,3;7,10,11,4/E:(1,2)(3,4)(7,8);2*(2,3)/CRV:7.1,8.1;2*2.1,3.1,4.3/rA:26S1S1S3S3OOOO1O1O1O1CCCCCHHHHHHHHHH/rB:;;;;s3;s4;s3;s3;s4;s4;;s5s12;s5s12;s1s12;s2s12;s13;s13;s14;s14;s15;s15;s16;s16;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7981624 0.1460206 0.1361247 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= 41978 LenC2= 7195 LenP2D= 21476. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 4.00D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 198 198 198 199 199 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -2312.75293984975 -2313.02569183212 -0.272751982374 -2309.97923210867 3.046459723448 -2310.84262204258 -0.863389933902 -2306.91708255311 3.925539489471 -2313.60436477268 -6.687282219576 -2308.92598678539 4.678377987289 -2313.07110313100 -4.145116345603 -2312.22104309100 0.850060039998 -2313.74016556558 -1.519122474580 -2313.78606255781 -0.045896992234 -2313.80794434166 -0.021881783852 -2313.81288899373 -0.004944652064 -2313.81453101216 -0.001642018427 -2313.81460517320 -0.000074161044 -2313.81466087168 -0.000055698476 -2313.81471400370 -0.000053132024 -2313.81473603151 -0.000022027807 -2313.81474146696 -0.000005435455 -2313.81498894360 -0.000247476636 -2313.81498674384 0.000002199758 -2313.81498923308 -0.000002489239 -2313.81498940767 -0.000000174593 -2313.81498953359 -0.000000125921 -2313.81498959445 -0.000000060859 -2313.81498959557 -0.000000001115 -2313.81498959633 -0.000000000763 -2313.81498959652 -0.000000000191 -2313.81498959650 0.000000000017 -2313.81498959652 -0.000000000015 -2313.81498959647 0.000000000043 -2313.81498960 31 2.306412784579e+03 -8.936148155184e+03 2.586052796135e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882345. IVT= 156322 IEndB= 156322 NGot= 939524096 MDV= 684473444 LenX= 684473444 LenY= 684428059 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= 22578 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259734015. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.30D-14 1.23D-09 XBig12= 3.88D+03 5.47D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.30D-14 1.23D-09 XBig12= 2.09D+03 1.00D+01. 78 vectors produced by pass 2 Test12= 1.30D-14 1.23D-09 XBig12= 8.41D+00 3.75D-01. 78 vectors produced by pass 3 Test12= 1.30D-14 1.23D-09 XBig12= 2.11D-02 2.25D-02. 77 vectors produced by pass 4 Test12= 1.30D-14 1.23D-09 XBig12= 4.87D-06 1.46D-04. 14 vectors produced by pass 5 Test12= 1.30D-14 1.23D-09 XBig12= 4.88D-10 2.50D-06. 3 vectors produced by pass 6 Test12= 1.30D-14 1.23D-09 XBig12= 6.36D-14 3.55D-08. InvSVY: IOpt=1 It= 1 EMax= 2.26D-14 Solved reduced A of dimension 406 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 209.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 326.137 11.783 171.989 9.294 0.081 129.733 814.836 84.653 649.370 -20.726 15.141 346.373 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1508.600S Wed Sep 6 07:54:32 2017 -88.34758 -88.34056 -88.15351 -88.14758 -18.84062 -18.83525 -18.83143 -18.83092 -18.82709 -18.82642 -18.77929 -9.97406 -9.96806 -9.96685 -9.96397 -9.96371 -7.93806 -7.93116 -7.75214 -7.74623 -5.95805 -5.95711 -5.95441 -5.95121 -5.95020 -5.94742 -5.77726 -5.77126 -5.77123 -5.76530 -5.76008 -5.75428 -1.03987 -1.03387 -0.95861 -0.95569 -0.94992 -0.94278 -0.93782 -0.79688 -0.75032 -0.70797 -0.67074 -0.65698 -0.64746 -0.60913 -0.58946 -0.51462 -0.51112 -0.50548 -0.48697 -0.48136 -0.46433 -0.45721 -0.45573 -0.45008 -0.43359 -0.41409 -0.40101 -0.39611 -0.39267 -0.37588 -0.37009 -0.36061 -0.35411 -0.32337 -0.31856 -0.31482 -0.31078 -0.30842 -0.30271 -0.29804 -0.29659 -0.29224 -0.28729 -0.28467 -0.28143 -0.25704 -0.25096 -0.21942 -0.20739 -0.20190 -0.13268 -0.12901 -0.07292 -0.06849 -0.04935 -0.04188 -0.00707 -0.00113 0.00218 0.02086 0.02400 0.05653 0.08689 0.08973 0.09224 0.10490 0.11312 0.13309 0.13818 0.14365 0.16503 0.18093 0.18956 0.19689 0.25855 0.26618 0.28022 0.28939 0.30213 0.31661 0.33089 0.33424 0.33872 0.36195 0.37254 0.38021 0.39031 0.41151 0.41602 0.42610 0.43755 0.44891 0.46395 0.46925 0.47410 0.49502 0.50394 0.51115 0.51640 0.54020 0.56257 0.57111 0.58168 0.58844 0.59278 0.59510 0.60926 0.61748 0.64486 0.65610 0.68045 0.68478 0.69471 0.70044 0.72701 0.73186 0.74187 0.74568 0.75088 0.76142 0.76439 0.77020 0.80388 0.81949 0.82368 0.87317 0.87978 0.90925 0.94282 0.96953 0.97638 1.00061 1.02348 1.07619 1.09232 1.13417 1.16289 1.17250 1.19125 1.20254 1.24711 1.29438 1.33791 1.34616 1.36557 1.48598 1.49731 1.72344 4.94949 4.95805 4.99501 4.99813 5.00151 5.02149 5.08523 5.09148 5.10058 5.10469 5.14364 5.17256 7.07147 7.08645 7.30454 7.31736 22.41876 22.54280 22.55571 22.58361 22.63453 41.30702 41.31342 41.34060 41.34744 41.39163 41.39465 41.50804 191.26239 191.27954 191.52991 191.54539 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 S S S S O O O O O O O C C C C C H H H H H H H H H H 0.111865 0.124648 0.967594 0.967773 -0.244410 -0.556212 -0.549005 -0.464560 -0.472826 -0.465038 -0.478521 0.431453 -0.339383 -0.343502 -0.879904 -0.881697 0.210819 0.262389 0.236084 0.237696 0.354283 0.326375 0.341220 0.323832 0.388888 0.390141 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 S S S S O O O O O O O C C C C C 0.111865 0.124648 0.967594 0.967773 -0.244410 -0.167324 -0.158863 -0.464560 -0.472826 -0.465038 -0.478521 0.431453 0.133825 0.130277 -0.199247 -0.216645 0.00000 2.68323017e-01 1.16842360e-01 -1.68423550e-01 3.26137059e+02 1.17826565e+01 1.71988798e+02 9.29449933e+00 8.11259300e-02 1.29732501e+02 -10.8162 -6.6094 -0.0010 0.0015 0.0022 11.3604 13.0534 21.1036 35.9631 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.6072 20.7948 35.9429 41.7169 49.6805 77.2415 91.7974 98.3486 130.1001 141.3660 142.2194 156.0090 163.5128 177.1788 200.2595 205.6696 217.1309 250.0920 262.9656 286.1618 300.4413 309.7096 312.9929 317.5852 346.0616 349.9538 401.4430 408.4699 450.6056 521.5207 531.3919 642.6070 664.6414 677.7386 789.9215 800.1752 835.6342 837.6621 861.4071 888.8312 915.9511 935.9020 955.3736 955.9924 957.0062 1029.8758 1053.5364 1061.2269 1084.7825 1092.0273 1109.5666 1177.9759 1220.0663 1269.9599 1279.1332 1293.5271 1300.8038 1321.3747 1402.1459 1414.1872 1469.4693 1488.7687 2950.3972 2967.4785 2995.2573 3014.3486 3037.5625 3051.3169 3089.1351 3091.4067 3452.3223 3452.9839 9.9948 8.8078 11.6680 8.8455 10.1332 7.8879 17.5584 5.1920 5.2615 3.0062 5.5107 3.6228 6.1381 2.9620 1.9904 1.9168 4.2843 9.6534 4.2521 6.8534 7.6254 8.5520 8.0657 5.6431 2.5827 2.4526 11.0509 13.2922 2.5835 18.2572 18.1724 4.5915 5.6764 5.1806 2.0350 3.3156 15.2599 15.7961 2.3707 2.5157 8.2294 2.0445 4.7239 1.8702 12.8124 2.2086 1.1770 1.2010 1.3976 1.1434 1.4112 1.4704 1.3002 1.3482 1.2766 1.7702 1.3622 1.5670 1.0840 1.0757 1.0772 1.0970 1.0644 1.0597 1.0607 1.0582 1.1012 1.0963 1.1076 1.1086 1.0660 1.0660 0.0009 0.0022 0.0089 0.0091 0.0147 0.0277 0.0872 0.0296 0.0525 0.0354 0.0657 0.0520 0.0967 0.0548 0.0470 0.0478 0.1190 0.3557 0.1732 0.3307 0.4055 0.4833 0.4655 0.3353 0.1822 0.1770 1.0493 1.3067 0.3091 2.9257 3.0234 1.1171 1.4774 1.4020 0.7481 1.2508 6.2782 6.5304 1.0364 1.1710 4.0678 1.0551 2.5404 1.0070 6.9137 1.3802 0.7697 0.7969 0.9690 0.8033 1.0236 1.2022 1.1404 1.2811 1.2307 1.7451 1.3581 1.6120 1.2556 1.2675 1.3705 1.4326 5.4591 5.4979 5.6070 5.6650 5.9862 6.0141 6.2274 6.2421 7.4858 7.4883 0.3767 0.5363 1.5335 0.2355 0.6963 0.3838 0.3565 15.7269 8.1532 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