Gaussian 09 GINC-KIMIK2065 CBGUSER 000291975 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 156.09449999999998 0 1 AuxInfo=1/0/N:12,7,10,11,5,6,4,8,9,2,3,1/CRV:8.3,9.3,10.1,11.1/rA:28OO1O1CCCCC3C3CCCHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s2s4;s1s3s6;s8;s1;s11;s4;s5;s5;s6;s6;s7;s7;s7;s10;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29507.inp" -scrdir="/scratch/" chk=000291975.chk nprocshared=4 mem=3GB #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 000291975 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 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 10 10 10 11 11 11 12 12 12 9 11 8 9 5 7 8 13 6 14 15 9 16 17 18 19 20 10 21 22 23 12 24 25 26 27 28 1.3784 1.462 1.21 1.2084 1.5378 1.5306 1.5332 1.1193 1.5314 1.1097 1.1113 1.5016 1.1186 1.1097 1.0977 1.0979 1.0956 1.504 1.0946 1.1009 1.0995 1.5146 1.1044 1.1052 1.0958 1.0978 1.1007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 9 5 5 5 7 7 8 4 4 4 6 6 14 5 5 5 9 9 16 4 4 4 18 18 19 2 2 4 1 1 3 8 8 8 21 21 22 1 1 1 12 12 24 11 11 11 26 26 27 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 7 8 13 8 13 13 6 14 15 14 15 15 9 16 17 16 17 17 18 19 20 19 20 20 4 10 10 3 6 6 21 22 23 22 23 23 12 24 25 24 25 25 26 27 28 27 28 28 118.198 110.3071 111.5821 108.7906 109.1573 108.911 108.0266 112.1733 109.8494 109.8085 109.9278 109.2516 105.6191 111.1041 109.8351 111.7625 109.517 109.2699 105.1719 111.7348 111.023 111.9972 106.9063 107.826 107.0888 122.7764 121.2813 115.9406 121.8847 108.2073 129.8968 113.4817 110.8377 110.6111 107.8197 107.454 106.3126 109.8231 108.5528 100.8483 112.6292 113.2708 110.9947 111.5668 111.5091 111.1098 107.8635 107.525 107.0491 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 9 9 9 7 7 7 8 8 8 13 13 13 5 5 5 8 8 8 13 13 13 5 5 7 7 13 13 4 4 4 14 14 14 15 15 15 5 5 16 16 17 17 2 2 2 4 4 4 1 1 1 24 24 24 25 25 25 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 11 11 11 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 3 6 12 24 25 6 14 15 6 14 15 6 14 15 18 19 20 18 19 20 18 19 20 2 10 2 10 2 10 9 16 17 9 16 17 9 16 17 1 3 1 3 1 3 21 22 23 21 22 23 26 27 28 26 27 28 26 27 28 -2.8174 178.2887 -77.3123 46.22 162.9069 174.5616 51.985 -63.7543 -63.9266 173.4968 57.7575 55.159 -67.4175 176.8431 63.2258 -56.0228 -175.6781 -59.7143 -178.963 61.3817 -177.4447 63.3067 -56.3486 -8.2666 171.2658 113.9092 -66.5584 -127.8051 51.7273 -169.8889 68.7851 -47.5471 -47.3567 -168.6828 74.9851 68.109 -53.2171 -169.5492 -175.0937 6.1305 -53.5815 127.6428 61.1312 -117.6445 143.6306 22.1402 -95.5206 -35.9093 -157.3998 84.9394 -171.1328 -50.4489 68.8886 67.7562 -171.5599 -52.2224 -59.2438 61.4401 -179.2224 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 145 168 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= 5460 NPrTT= 27328 LenC2= 4987 LenP2D= 16750. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 2.95D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00036 0.00197 0.00344 0.00356 0.00486 0.00535 0.00609 0.00788 0.01955 0.02810 0.03670 0.03738 0.04005 0.04616 0.04712 0.04947 0.05092 0.05310 0.05412 0.05609 0.05656 0.05686 0.05820 0.05935 0.07077 0.07413 0.08415 0.09578 0.11689 0.12432 0.13215 0.13779 0.15189 0.15784 0.15943 0.15997 0.16005 0.16026 0.16057 0.16156 0.16263 0.17097 0.18723 0.21572 0.22324 0.22880 0.23957 0.24985 0.25932 0.26214 0.28077 0.28293 0.29297 0.29808 0.30615 0.30983 0.31597 0.32084 0.32192 0.32378 0.32552 0.32694 0.32808 0.33135 0.33231 0.33623 0.33697 0.33798 0.33923 0.33937 0.34159 0.34200 0.34233 0.36093 0.38505 0.51536 0.82655 0.99845 RFO step: Lambda=-3.19687447D-08. 1 2 3 0.00217765 0.00000262 0.00000000 0.00000183 0.00000007 0.00000007 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 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 2.64632 2.82646 2.38339 2.36817 2.91869 2.94420 2.91084 2.10244 2.91154 2.09022 2.08850 2.87075 2.08852 2.09456 2.08865 2.08711 2.08692 2.88700 2.08542 2.08309 2.09274 2.89412 2.08709 2.08235 2.09015 2.08564 2.08409 2.03455 1.93715 1.97078 1.91181 1.90423 1.87188 1.86404 1.97766 1.90279 1.90535 1.91005 1.90226 1.86220 1.96478 1.92700 1.94408 1.88720 1.88152 1.85484 1.92907 1.91582 1.95938 1.88343 1.89063 1.88333 2.13023 2.10381 2.04881 2.14962 1.92318 2.21037 1.96353 1.91383 1.90819 1.92201 1.88050 1.87330 1.93164 1.89572 1.80880 1.94211 1.95588 1.92460 1.91628 1.93497 1.93301 1.88960 1.88818 1.90064 -0.03392 3.11352 -1.50150 0.63540 2.68186 2.98791 0.85633 -1.17182 -1.15071 3.00089 0.97274 0.92420 -1.20738 3.04765 1.05353 -1.02198 -3.11660 -1.12900 3.07868 0.98406 3.14126 1.06575 -1.02887 -0.15198 3.01776 2.01080 -1.10264 -2.25442 0.91532 -3.03022 1.14208 -0.91443 -0.90269 -3.01357 1.21310 1.12778 -0.98310 -3.03962 3.13806 0.00256 -1.01162 2.13606 0.98695 -2.14855 2.69634 0.55109 -1.49829 -0.47295 -2.61820 1.61560 -3.05849 -0.97136 1.14058 1.11511 -3.08095 -0.96901 -1.04888 1.03824 -3.13300 -0.00003 0.00003 0.00003 0.00001 -0.00001 0.00004 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 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 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00005 0.00010 -0.00003 -0.00005 0.00028 -0.00019 -0.00006 0.00005 -0.00001 -0.00003 -0.00010 0.00006 -0.00003 -0.00005 -0.00002 -0.00001 -0.00009 -0.00001 -0.00002 -0.00005 0.00003 0.00000 0.00001 0.00000 -0.00002 -0.00005 0.00000 0.00003 0.00013 0.00011 -0.00056 -0.00016 0.00044 -0.00005 0.00001 -0.00001 0.00004 -0.00002 0.00004 0.00008 -0.00017 0.00016 -0.00013 0.00012 -0.00007 -0.00002 -0.00006 -0.00013 0.00006 0.00010 0.00006 -0.00009 -0.00012 0.00021 -0.00008 0.00004 0.00004 0.00009 -0.00010 0.00004 -0.00010 0.00008 -0.00001 0.00015 -0.00003 -0.00009 -0.00005 -0.00004 0.00006 -0.00008 -0.00001 0.00001 -0.00006 0.00007 0.00007 -0.00019 -0.00035 0.00089 0.00090 0.00091 0.00114 0.00112 0.00107 0.00053 0.00051 0.00046 0.00125 0.00123 0.00118 0.00102 0.00100 0.00105 0.00123 0.00121 0.00126 0.00108 0.00105 0.00110 -0.00090 -0.00093 -0.00119 -0.00122 -0.00141 -0.00145 -0.00016 0.00008 0.00017 -0.00015 0.00008 0.00018 -0.00009 0.00014 0.00024 -0.00217 -0.00234 -0.00242 -0.00259 -0.00251 -0.00268 0.00109 0.00123 0.00128 0.00113 0.00127 0.00132 0.00034 0.00020 0.00030 0.00031 0.00018 0.00027 0.00030 0.00017 0.00026 -0.00006 0.00009 0.00001 0.00001 -0.00005 0.00012 -0.00011 0.00001 -0.00004 0.00002 0.00001 -0.00002 0.00003 -0.00004 0.00001 0.00000 -0.00003 0.00000 0.00001 0.00001 0.00003 -0.00004 -0.00001 -0.00001 -0.00001 0.00000 0.00003 0.00008 -0.00005 0.00008 -0.00002 0.00001 0.00001 -0.00003 -0.00002 -0.00008 0.00011 0.00006 -0.00004 -0.00003 -0.00007 -0.00020 0.00011 -0.00001 0.00016 0.00002 0.00003 -0.00002 -0.00007 -0.00001 0.00005 0.00003 0.00001 0.00000 -0.00002 0.00008 -0.00002 -0.00006 0.00008 0.00003 -0.00004 0.00007 -0.00010 -0.00004 -0.00007 0.00001 0.00003 0.00001 0.00001 0.00001 0.00008 0.00003 -0.00005 0.00005 -0.00008 -0.00003 -0.00017 -0.00032 -0.00024 -0.00027 -0.00023 0.00040 0.00039 0.00042 0.00043 0.00042 0.00045 0.00043 0.00042 0.00044 -0.00007 -0.00006 -0.00003 -0.00014 -0.00013 -0.00010 -0.00011 -0.00010 -0.00007 -0.00010 0.00013 -0.00011 0.00012 -0.00011 0.00012 -0.00046 -0.00026 -0.00023 -0.00053 -0.00033 -0.00030 -0.00056 -0.00036 -0.00033 -0.00222 -0.00238 -0.00253 -0.00269 -0.00243 -0.00259 0.00024 0.00007 0.00013 0.00001 -0.00015 -0.00009 -0.00042 -0.00029 -0.00034 -0.00039 -0.00027 -0.00032 -0.00042 -0.00030 -0.00035 -0.00003 0.00005 0.00012 -0.00002 -0.00010 0.00040 -0.00030 -0.00005 0.00001 0.00001 -0.00002 -0.00011 0.00010 -0.00007 -0.00004 -0.00002 -0.00004 -0.00009 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00008 -0.00002 0.00021 0.00010 -0.00055 -0.00014 0.00041 -0.00007 -0.00008 0.00010 0.00010 -0.00006 0.00001 0.00001 -0.00037 0.00027 -0.00014 0.00028 -0.00005 0.00001 -0.00008 -0.00020 0.00005 0.00015 0.00009 -0.00007 -0.00011 0.00018 0.00000 0.00002 -0.00002 0.00016 -0.00007 0.00001 -0.00003 -0.00002 -0.00006 0.00008 -0.00002 -0.00006 -0.00005 -0.00002 0.00007 0.00000 0.00001 -0.00003 -0.00001 -0.00001 0.00004 -0.00036 -0.00068 0.00065 0.00063 0.00067 0.00154 0.00151 0.00149 0.00096 0.00093 0.00091 0.00167 0.00165 0.00162 0.00096 0.00094 0.00101 0.00110 0.00108 0.00115 0.00097 0.00096 0.00103 -0.00100 -0.00081 -0.00129 -0.00110 -0.00152 -0.00133 -0.00062 -0.00018 -0.00006 -0.00069 -0.00025 -0.00013 -0.00065 -0.00022 -0.00009 -0.00440 -0.00472 -0.00495 -0.00528 -0.00494 -0.00527 0.00133 0.00130 0.00141 0.00114 0.00111 0.00122 -0.00008 -0.00009 -0.00005 -0.00008 -0.00009 -0.00005 -0.00012 -0.00012 -0.00008 2.64629 2.82651 2.38350 2.36816 2.91859 2.94460 2.91054 2.10239 2.91155 2.09023 2.08848 2.87064 2.08862 2.09449 2.08861 2.08709 2.08688 2.88691 2.08542 2.08308 2.09272 2.89411 2.08707 2.08235 2.09014 2.08562 2.08406 2.03463 1.93712 1.97099 1.91190 1.90368 1.87173 1.86445 1.97760 1.90271 1.90545 1.91015 1.90220 1.86221 1.96478 1.92663 1.94435 1.88705 1.88180 1.85479 1.92908 1.91574 1.95918 1.88348 1.89078 1.88343 2.13015 2.10369 2.04899 2.14962 1.92320 2.21035 1.96369 1.91375 1.90819 1.92198 1.88049 1.87324 1.93172 1.89570 1.80874 1.94206 1.95586 1.92467 1.91628 1.93498 1.93298 1.88959 1.88817 1.90068 -0.03428 3.11284 -1.50085 0.63603 2.68254 2.98945 0.85784 -1.17033 -1.14976 3.00182 0.97365 0.92587 -1.20574 3.04928 1.05449 -1.02104 -3.11559 -1.12790 3.07976 0.98521 -3.14095 1.06671 -1.02784 -0.15299 3.01695 2.00951 -1.10374 -2.25594 0.91400 -3.03084 1.14190 -0.91449 -0.90338 -3.01382 1.21297 1.12712 -0.98332 -3.03971 3.13366 -0.00216 -1.01658 2.13078 0.98201 -2.15382 2.69767 0.55240 -1.49688 -0.47181 -2.61709 1.61682 -3.05857 -0.97145 1.14053 1.11503 -3.08104 -0.96906 -1.04900 1.03812 -3.13309 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000009 0.008220 0.002177 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.052515e-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 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 10 10 10 11 11 11 12 12 12 9 11 8 9 5 7 8 13 6 14 15 9 16 17 18 19 20 10 21 22 23 12 24 25 26 27 28 1.4004 1.4957 1.2612 1.2532 1.5445 1.558 1.5403 1.1126 1.5407 1.1061 1.1052 1.5191 1.1052 1.1084 1.1053 1.1044 1.1044 1.5277 1.1036 1.1023 1.1074 1.5315 1.1044 1.1019 1.1061 1.1037 1.1029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 9 5 5 5 7 7 8 4 4 4 6 6 14 5 5 5 9 9 16 4 4 4 18 18 19 2 2 4 1 1 3 8 8 8 21 21 22 1 1 1 12 12 24 11 11 11 26 26 27 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 7 8 13 8 13 13 6 14 15 14 15 15 9 16 17 16 17 17 18 19 20 19 20 20 4 10 10 3 6 6 21 22 23 22 23 23 12 24 25 24 25 25 26 27 28 27 28 28 116.571 110.9904 112.9175 109.5385 109.1042 107.2507 106.8014 113.3118 109.0216 109.1686 109.4379 108.9914 106.6964 112.5733 110.4088 111.3875 108.1284 107.8031 106.2746 110.5275 109.7687 112.2645 107.9125 108.3253 107.9071 122.0529 120.5393 117.3879 123.164 110.1901 126.6449 112.502 109.6541 109.3311 110.1231 107.7449 107.332 110.675 108.6168 103.6367 111.2745 112.0637 110.2717 109.7948 110.8655 110.7533 108.2664 108.1846 108.8986 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 9 9 9 7 7 7 8 8 8 13 13 13 5 5 5 8 8 8 13 13 13 5 5 7 7 13 13 4 4 4 14 14 14 15 15 15 5 5 16 16 17 17 2 2 2 4 4 4 1 1 1 24 24 24 25 25 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 11 11 11 11 11 11 11 11 9 9 11 11 11 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 3 6 12 24 25 6 14 15 6 14 15 6 14 15 18 19 20 18 19 20 18 19 20 2 10 2 10 2 10 9 16 17 9 16 17 9 16 17 1 3 1 3 1 3 21 22 23 21 22 23 26 27 28 26 27 28 26 27 -1.9432 178.3915 -86.0296 36.4057 153.6595 171.1946 49.0639 -67.1405 -65.931 171.9382 55.7338 52.9527 -69.178 174.6176 60.3627 -58.5553 -178.5682 -64.6867 176.3953 56.3824 -180.0188 61.0631 -58.9497 -8.708 172.9049 115.2104 -63.1767 -129.1687 52.4442 -173.619 65.4366 -52.3931 -51.7205 -172.6649 69.5054 64.617 -56.3274 -174.1571 179.7976 0.1468 -57.9618 122.3874 56.5479 -123.103 154.4891 31.5753 -85.8458 -27.0981 -150.0119 92.5669 -175.2384 -55.655 65.3502 63.891 -176.5256 -55.5204 -60.0964 59.487 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 156.09449999999998 AuxInfo=1/0/N:12,7,10,11,5,6,4,8,9,2,3,1/CRV:8.3,9.3,10.1,11.1/rA:28OO1O1CCCCC3C3CCCHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s2s4;s1s3s6;s8;s1;s11;s4;s5;s5;s6;s6;s7;s7;s7;s10;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.913023 0.000000 2.262662 5.035555 0.000000 4.879270 2.413156 4.381349 0.000000 3.694807 2.790023 2.874802 1.537752 0.000000 2.334079 3.021517 2.458144 2.547040 1.531404 0.000000 6.174129 3.399467 5.229296 1.530561 2.518126 3.889819 0.000000 5.263020 1.209990 5.213613 1.533182 2.539642 3.073616 2.496681 0.000000 1.378362 4.282220 1.208383 3.866948 2.501158 1.501556 5.004655 4.498699 0.000000 6.542122 2.369777 6.640399 2.574867 3.911052 4.397429 3.101266 1.503975 5.877562 0.000000 1.461974 6.255955 2.720731 6.235887 4.931127 3.716440 7.438153 6.672784 2.437546 7.986720 0.000000 2.435798 6.425995 3.158151 6.785601 5.406186 4.367989 7.898874 7.058257 3.105817 8.450303 1.514578 0.000000 4.952501 3.149526 4.698074 1.119293 2.174012 2.747508 2.169307 2.159995 4.083981 2.759962 6.331498 7.104395 0.000000 3.971944 3.876823 2.645894 2.180612 1.109733 2.176045 2.699285 3.496041 2.659822 4.741898 5.032908 5.605890 2.557136 0.000000 4.018686 2.671455 2.977209 2.181274 1.111321 2.168528 2.794087 2.770793 2.813071 4.227489 5.125191 5.284476 3.098973 1.769360 0.000000 2.550324 2.381852 3.192024 2.873529 2.181473 1.118555 4.284868 2.801412 2.151297 4.104501 3.944721 4.368885 3.205339 3.096563 2.464192 0.000000 2.601943 3.526687 3.137261 2.734086 2.199236 1.109660 4.151069 3.320317 2.141445 4.379963 4.000265 4.943791 2.466238 2.642110 3.101949 1.769803 0.000000 6.463577 3.358809 5.365357 2.189061 2.810570 4.257395 1.097732 2.757229 5.251559 3.480442 7.662229 7.916660 3.099597 3.070560 2.634320 4.518542 4.755362 0.000000 6.297164 4.331764 5.079719 2.180297 2.742346 4.150068 1.097909 3.465373 5.048849 4.104193 7.459274 7.998344 2.535308 2.456751 3.123033 4.781825 4.355582 1.763913 0.000000 7.042032 3.834160 6.260056 2.190683 3.486704 4.720494 1.095583 2.773717 5.949360 2.801519 8.361742 8.874618 2.503596 3.709016 3.815578 5.023587 4.819569 1.772470 1.764264 0.000000 6.716195 3.216510 6.866042 2.735483 4.170889 4.588949 3.260318 2.184504 6.082910 1.094614 8.173858 8.815964 2.475022 4.849480 4.725952 4.473118 4.318113 3.923697 4.089234 2.799226 0.000000 6.816015 2.554755 7.206483 3.487723 4.651869 4.875346 4.159817 2.156799 6.336135 1.100871 8.251256 8.655353 3.644834 5.584714 4.896269 4.354703 4.843780 4.436278 5.178058 3.887946 1.774155 0.000000 7.398920 2.946190 7.248767 3.044976 4.424785 5.178139 3.030229 2.152912 6.612133 1.099488 8.819047 9.198607 3.394396 5.167423 4.582369 4.937799 5.271246 3.211578 4.064593 2.500091 1.768903 1.760891 0.000000 2.093948 6.809814 2.516274 6.419859 5.058399 4.029540 7.497520 7.086736 2.624229 8.413986 1.104427 2.191103 6.462804 4.914455 5.317296 4.519852 4.254979 7.761846 7.355906 8.449005 8.525474 8.799615 9.204330 0.000000 1.991713 6.765796 3.730010 6.840631 5.670971 4.305254 8.144324 7.178126 3.250030 8.386715 1.105156 2.199525 6.811220 5.838311 5.966406 4.421059 4.368248 8.447274 8.208565 8.999869 8.508497 8.554877 9.297203 1.820917 0.000000 3.394565 7.507649 4.041627 7.863157 6.463031 5.436560 8.952365 8.153827 4.123129 9.542656 2.171370 1.095794 8.161425 6.592859 6.328632 5.455325 5.960115 8.957371 9.006944 9.941082 9.899510 9.731143 10.293380 2.603393 2.559760 0.000000 2.639646 6.008299 3.730614 6.748388 5.487891 4.386397 7.931806 6.778871 3.407112 8.121246 2.172189 1.097810 7.118115 5.893402 5.295844 4.106249 4.995483 7.904119 8.179290 8.857504 8.566231 8.199060 8.883470 3.102785 2.573401 1.773126 0.000000 2.778711 6.195875 2.654538 6.455658 4.995347 4.235744 7.409570 6.816026 2.935932 8.274580 2.169407 1.100703 6.901164 5.115849 4.716836 4.332271 4.987318 7.322434 7.461712 8.435883 8.698164 8.572142 8.920558 2.503547 3.111473 1.771639 1.767851 0.000000 2.0581428 0.3602333 0.3311416 -9.94745 -9.91433 -9.90070 -9.89756 -9.89507 -9.89236 -9.88317 -1.01833 -0.98555 -0.93622 -0.74905 -0.71278 -0.68661 -0.66582 -0.61014 -0.57871 -0.54807 -0.48483 -0.47332 -0.44977 -0.44160 -0.42376 -0.41198 -0.40857 -0.39804 -0.38690 -0.37855 -0.37571 -0.35626 -0.35083 -0.34435 -0.33875 -0.32602 -0.32221 -0.31718 -0.30046 -0.29801 -0.29110 -0.28091 -0.24733 -0.22264 -0.20259 -0.05910 -0.02631 0.07277 0.07527 0.08762 0.10284 0.10850 0.11331 0.11982 0.12846 0.13997 0.14487 0.15146 0.15316 0.15563 0.16441 0.17190 0.17605 0.18151 0.19003 0.19841 0.20324 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.78673 -18.75982 -18.75237 -10.01601 -9.98898 -9.94745 -9.91433 -9.90070 -9.89756 -9.89507 -9.89236 -9.88317 -1.01833 -0.98555 -0.93622 -0.74905 -0.71278 -0.68661 -0.66582 -0.61014 -0.57871 -0.54807 -0.48483 -0.47332 -0.44977 -0.44160 -0.42376 -0.41198 -0.40857 -0.39804 -0.38690 -0.37855 -0.37571 -0.35626 -0.35083 -0.34435 -0.33875 -0.32602 -0.32221 -0.31718 -0.30046 -0.29801 -0.29110 -0.28091 -0.24733 -0.22264 -0.20259 -0.05910 -0.02631 0.07277 0.07527 0.08762 0.10284 0.10850 0.11331 0.11982 0.12846 0.13997 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13234 0.85932 0.94790 0.88305 0.99485 1.21992 1.22848 0.14967 0.40931 0.43135 1.13245 0.85922 0.97427 0.84190 1.17245 1.22468 1.00950 0.33691 0.31987 0.30292 1.13244 0.85924 0.97254 0.83322 1.29461 1.06877 1.05331 0.40972 0.27788 0.31131 1.17430 0.81407 0.72556 0.56834 0.87767 0.86176 0.89678 0.02666 0.04571 0.14473 1.17427 0.81423 0.72163 0.63555 0.84858 0.91335 0.90582 0.04608 0.18041 0.15892 1.17420 0.81414 0.72189 0.65747 0.85514 0.93378 0.91213 0.07521 0.21374 0.18118 1.17421 0.81429 0.72432 0.70493 0.90213 0.90642 0.91512 0.18609 0.20850 0.21104 1.17462 0.81385 0.79659 0.32131 0.84552 0.90344 0.72088 0.03709 0.05858 0.10760 1.17458 0.81390 0.80626 0.22679 0.90184 0.79671 0.77059 0.04189 0.10878 0.12889 1.17416 0.81425 0.72789 0.71005 0.90185 0.93843 0.91623 0.17609 0.24710 0.20648 1.17441 0.81421 0.75229 0.58820 0.68406 0.97117 0.93468 0.05939 0.16326 0.12053 1.17420 0.81439 0.72820 0.66844 0.92758 0.92583 0.88173 0.21644 0.20896 0.13998 0.50922 0.27120 0.51008 0.26817 0.50804 0.26464 0.49815 0.21043 0.50660 0.25962 0.51240 0.25559 0.51222 0.25575 0.51646 0.25470 0.51123 0.25218 0.50575 0.23918 0.50539 0.24541 0.51204 0.26526 0.51555 0.26709 0.51141 0.26903 0.51041 0.25938 0.50907 0.23437 -1.6631 -0.4790 -2.0448 2.6789 -55.6887 -80.0409 -72.6329 4.8543 1.7716 0.2911 13.7655 -10.5867 -3.1787 4.8543 1.7716 0.2911 4.8880 -25.0914 38.8358 -6.7762 5.6189 0.3543 -7.4829 -7.3735 5.4991 11.3975 -3245.4687 -566.9547 -266.4989 51.4731 -61.2649 84.6704 29.8068 -46.4690 36.7993 -715.3216 -645.8344 -142.3959 11.0379 -9.6175 20.9670 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 0 156.09449999999998 AuxInfo=1/0/N:12,7,10,11,5,6,4,8,9,2,3,1/CRV:8.3,9.3,10.1,11.1/rA:28OO1O1CCCCC3C3CCCHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s2s4;s1s3s6;s8;s1;s11;s4;s5;s5;s6;s6;s7;s7;s7;s10;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.088521 0.000000 2.334850 5.018854 0.000000 4.969976 2.454673 4.419536 0.000000 3.770865 2.839463 2.888820 1.544505 0.000000 2.395260 3.126754 2.480076 2.577351 1.540721 0.000000 6.284164 3.470869 5.277435 1.558002 2.556721 3.942398 0.000000 5.416352 1.261234 5.239202 1.540349 2.571191 3.156307 2.524072 0.000000 1.400371 4.353465 1.253184 3.926197 2.545294 1.519136 5.087784 4.579284 0.000000 6.734838 2.425457 6.716840 2.621391 3.973073 4.517431 3.128001 1.527734 6.000750 0.000000 1.495699 6.422379 2.770320 6.335834 5.007650 3.789838 7.547811 6.831452 2.464134 8.193410 0.000000 2.490007 6.588524 3.357245 6.975478 5.618550 4.506213 8.159418 7.245115 3.234789 8.651670 1.531502 0.000000 5.035929 3.181613 4.804796 1.112565 2.184645 2.774173 2.166391 2.145041 4.165603 2.791231 6.444939 7.277577 0.000000 4.036247 3.916295 2.729783 2.173143 1.106099 2.175209 2.698699 3.509763 2.729964 4.784149 5.104066 5.866810 2.568761 0.000000 4.096238 2.677247 2.901137 2.174371 1.105185 2.168760 2.846838 2.778662 2.823279 4.258883 5.188004 5.511774 3.092660 1.774065 0.000000 2.621314 2.502993 3.172199 2.881214 2.186977 1.105197 4.342465 2.877839 2.138699 4.206588 4.033180 4.474074 3.176198 3.093132 2.487861 0.000000 2.606501 3.709267 3.174104 2.797186 2.201791 1.108393 4.204352 3.470174 2.136806 4.586976 4.037214 5.015889 2.532559 2.597953 3.100676 1.771040 0.000000 6.557892 3.441528 5.317154 2.203780 2.814026 4.292479 1.105264 2.811167 5.288961 3.542083 7.736585 8.165273 3.094812 3.015748 2.658442 4.593053 4.795832 0.000000 6.375462 4.409249 5.170944 2.193437 2.787510 4.178052 1.104450 3.485828 5.134356 4.115733 7.545238 8.284300 2.500977 2.470389 3.214516 4.814516 4.339404 1.786705 0.000000 7.163184 3.871376 6.330403 2.225031 3.531261 4.783242 1.104352 2.769304 6.045530 2.784275 8.489193 9.121146 2.524389 3.733315 3.855863 5.072846 4.905886 1.791298 1.785905 0.000000 6.956489 3.306289 6.990291 2.737853 4.212859 4.736311 3.154699 2.200519 6.247978 1.103559 8.437210 9.070276 2.491680 4.855193 4.730278 4.607010 4.567407 3.852827 3.954769 2.629036 0.000000 6.950707 2.604722 7.230498 3.493501 4.675786 4.937508 4.192956 2.163777 6.398684 1.102326 8.407923 8.777813 3.602834 5.590595 4.913697 4.406136 4.983976 4.537364 5.183128 3.884523 1.808313 0.000000 7.572879 2.921431 7.297299 3.140977 4.500810 5.292675 3.137814 2.163442 6.720520 1.107432 8.994710 9.375556 3.505488 5.240790 4.604795 5.020082 5.483411 3.319486 4.178695 2.597225 1.785833 1.780132 0.000000 2.124053 6.859108 2.443048 6.448656 5.033037 4.045608 7.502423 7.157662 2.584192 8.557871 1.104438 2.189229 6.566848 4.894813 5.218675 4.533657 4.300125 7.677282 7.350828 8.494738 8.748020 8.899908 9.303143 0.000000 2.056338 7.086142 3.756428 6.980788 5.767844 4.425193 8.267918 7.445945 3.285235 8.713808 1.101931 2.197182 6.942711 5.869323 6.075724 4.622193 4.432359 8.557891 8.255071 9.151694 8.880049 8.858326 9.592293 1.810348 0.000000 3.445144 7.682886 4.163709 8.028518 6.634493 5.556449 9.171395 8.342016 4.211014 9.755036 2.171674 1.106058 8.317262 6.793486 6.512301 5.573963 6.020760 9.158606 9.238605 10.155384 10.162756 9.882459 10.472722 2.553603 2.539422 0.000000 2.721964 6.363651 4.038514 7.076948 5.859341 4.635462 8.364763 7.123944 3.632232 8.451951 2.183499 1.103673 7.367316 6.288469 5.749013 4.348413 5.116556 8.381993 8.617704 9.257585 8.922586 8.440908 9.209834 3.106252 2.550633 1.790724 0.000000 2.796844 6.171630 2.897347 6.601987 5.187550 4.319473 7.658770 6.877775 3.053317 8.344385 2.181460 1.102851 7.055962 5.431903 4.893762 4.306306 5.035265 7.535640 7.799569 8.658192 8.839019 8.537943 8.964675 2.513459 3.109774 1.789135 1.795230 0.000000 2.0091315 0.3444318 0.3173927 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= 151 151 151 151 151 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 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= 5460 NPrTT= 27328 LenC2= 4957 LenP2D= 16597. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 3.13D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 151 151 151 151 151 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -577.142735745105 -577.260737693125 -0.118001948019 -577.366175914652 -0.105438221527 -576.734626522408 0.631549392244 -577.426538538379 -0.691912015971 -577.482906131903 -0.056367593524 -577.488983720954 -0.006077589051 -577.489183336574 -0.000199615620 -577.489204542351 -0.000021205777 -577.489207255606 -0.000002713256 -577.489072691268 0.000134564338 -577.489072770400 -0.000000079132 -577.489072743499 0.000000026901 -577.489072793327 -0.000000049828 -577.489072796086 -0.000000002760 -577.489072796151 -0.000000000065 -577.489072796183 -0.000000000032 -577.489072796184 0.000000000000 -577.489072796 18 5.753433746358e+02 -2.785302489574e+03 9.144962402135e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491460. IVT= 89742 IEndB= 89742 NGot= 402653184 MDV= 334952437 LenX= 334952437 LenY= 334928892 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.54323435e-01 -1.88452920e-01 -8.04499399e-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 27 28 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004834726 0.015872229 -0.013470175 0.041398662 0.048292257 0.042117828 0.010224416 -0.053917419 0.042735263 0.009728709 -0.003352557 -0.001866973 -0.000483366 -0.003282886 0.002717914 -0.009646877 0.007635740 0.003893877 -0.008430946 -0.006150277 0.000747564 -0.032736600 -0.043265503 -0.039693613 -0.010906956 0.042603601 -0.036740966 -0.012134323 0.010739952 -0.005632876 0.005084060 0.000570360 -0.008911359 0.001944778 0.000439701 0.010467883 -0.001549859 0.001312929 0.004666875 -0.000876927 0.001964032 -0.001502209 -0.000911257 0.000402822 -0.003261729 0.003093116 -0.008768027 -0.000847125 0.001529739 -0.002030205 0.001016906 0.000775431 0.002440447 0.004835047 0.002263314 -0.004061905 -0.001389283 -0.006175496 0.000538436 -0.001809090 -0.000219493 -0.005769426 -0.004172345 0.002028476 0.001960169 0.001577621 -0.003675460 -0.002543655 0.003073174 0.003314360 -0.000083905 0.000775690 0.005928358 -0.003123685 0.003449713 0.006524534 -0.000631728 -0.000500643 -0.000619819 0.004603954 -0.002557522 -0.000635847 -0.002395450 0.000280553 0.053917419 0.015547828 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -577.500745142661 -577.500785324699 -0.000040182038 -577.500784484091 0.000000840608 -577.500785710010 -0.000001225919 -577.500785785687 -0.000000075677 -577.500785792985 -0.000000007298 -577.500785794341 -0.000000001356 -577.500785794365 -0.000000000024 -577.500785794369 -0.000000000004 -577.500785794 9 5.746761620806e+02 -2.760236121769e+03 9.024183931342e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491460. IVT= 89742 IEndB= 89742 NGot= 402653184 MDV= 334952437 LenX= 334952437 LenY= 334928892 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= 11628 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 O O O O O O O O O O O O O O O O O O O O O O O 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 -18.795624 -18.758925 -18.753289 -10.020916 -9.993150 -9.950584 -9.920397 -9.905295 -9.904044 -9.900907 -9.895350 -9.889137 -0.997074 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1.027111 1.045912 1.052233 1.079225 1.084609 1.092011 1.097009 1.114194 1.115881 1.133094 1.196505 1.228973 1.245090 1.275042 1.294934 1.340223 1.469949 1.652039 1.673169 1.730202 22.386113 22.439334 22.492132 22.562978 22.605424 22.617147 22.621118 22.661429 22.686301 41.516606 41.529733 41.549055 29.115857 29.117012 29.117125 15.957432 15.957188 15.959742 15.957609 15.955408 15.954818 15.956948 15.957600 15.956922 2.484938 2.634228 2.813170 1.428065 1.505395 1.469604 1.458241 1.509383 1.514905 1.436148 1.709104 1.401064 1.226272 1.280721 1.387307 1.289740 1.187116 1.640738 1.367207 1.241817 1.675643 1.134390 1.258342 1.394813 1.292783 1.360751 1.553603 1.510518 1.415535 1.366070 1.459378 1.928495 2.336010 2.415004 2.287920 2.009009 2.258300 2.143646 1.103823 1.209086 1.068800 1.129935 1.148216 1.152989 1.186549 1.028654 0.965194 1.222845 1.395221 1.459082 1.189514 1.078866 1.153052 1.313902 1.105551 1.435358 1.376392 1.197979 1.495075 1.675854 1.460346 1.507759 1.546781 1.528298 1.228346 1.199814 1.437554 1.558140 1.515340 1.464533 1.732089 1.409086 1.671992 2.153194 2.098626 1.818981 1.838491 2.146514 1.882110 1.973837 1.987609 2.272337 2.339077 1.670763 2.359810 2.556231 2.847646 2.656983 2.428390 1.805285 2.106065 2.258831 2.377178 2.612033 2.455035 2.580146 2.748780 2.690132 2.715967 2.867191 2.867893 2.887957 2.977112 2.786883 2.791890 2.937317 3.012302 2.807266 2.902076 2.714800 2.710610 2.581199 2.598370 2.573297 2.588066 2.656963 2.720704 2.594264 2.828693 2.748159 2.785661 2.780553 2.694353 2.903997 2.947760 5.088378 5.042358 5.295597 57.410680 57.409796 57.406581 57.410485 57.385998 57.380495 57.395990 57.391497 57.376718 105.849598 105.845435 105.841586 5.746761620806D+02 PT1652.100S 2018-04-10T13:33:00.000+02:00 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 O O O C C C C C C C C C H H H H H H H H H H H H H H H H -0.256185 -0.174172 -0.213038 -0.135582 -0.398849 -0.538884 -0.747045 0.220509 0.229767 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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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79562 -18.75892 -18.75329 -10.02092 -9.99315 -9.95058 -9.92040 -9.90530 -9.90404 -9.90091 -9.89535 -9.88914 -0.99707 -0.95452 -0.92088 -0.74529 -0.70823 -0.68505 -0.66393 -0.60833 -0.57678 -0.54973 -0.48712 -0.47209 -0.44401 -0.43660 -0.41946 -0.40998 -0.40411 -0.39567 -0.38435 -0.37662 -0.37115 -0.35832 -0.34948 -0.34208 -0.33609 -0.32417 -0.31957 -0.31571 -0.30111 -0.29612 -0.29250 -0.28473 -0.24802 -0.22098 -0.20224 -0.06932 -0.03718 0.05885 0.07124 0.08494 0.10110 0.10625 0.10883 0.11527 0.12591 0.13765 0.13954 0.14521 0.14711 0.15290 0.16248 0.16361 0.16991 0.18062 0.18583 0.19102 0.19805 0.20482 0.20879 0.21544 0.22697 0.23828 0.24922 0.26011 0.26193 0.26335 0.27419 0.27899 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0.05418 -0.03372 -0.10519 -0.32016 0.44103 0.25463 0.25151 -0.55275 -0.68466 -0.60533 0.25855 -0.54435 -0.00189 0.22703 0.28800 -0.13167 0.23670 0.09363 1.22119 -0.83735 0.69232 -0.29539 1.85205 -0.43108 0.42451 -0.18945 -0.42825 0.23365 0.22368 0.39404 0.41189 -0.36381 -0.23109 0.44450 -0.00525 -0.01057 -0.01353 -0.08495 -0.01774 0.00084 -0.14377 0.02437 0.02516 0.02315 0.03066 -0.00180 0.02592 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13242 0.85927 0.95175 0.89924 0.98093 1.21486 1.21524 0.16389 0.42418 0.42490 1.13254 0.85915 0.97681 0.86734 1.16424 1.20724 0.99458 0.35630 0.34468 0.30780 1.13253 0.85917 0.97568 0.85668 1.30015 1.03988 1.03794 0.43306 0.30269 0.30824 1.17433 0.81407 0.72531 0.58247 0.87184 0.84988 0.90025 0.03541 0.04409 0.14884 1.17427 0.81424 0.72321 0.63371 0.83992 0.91117 0.91427 0.04097 0.16366 0.16286 1.17422 0.81415 0.72389 0.65635 0.84519 0.93524 0.91364 0.07209 0.21146 0.17895 1.17425 0.81431 0.72353 0.71381 0.89278 0.89337 0.91589 0.18219 0.19445 0.21950 1.17473 0.81386 0.79710 0.35581 0.83076 0.87985 0.70855 0.04860 0.06347 0.10898 1.17469 0.81393 0.80717 0.25776 0.88173 0.77057 0.76675 0.04788 0.11793 0.12203 1.17420 0.81429 0.72695 0.71673 0.88820 0.93520 0.91283 0.17015 0.24047 0.20630 1.17444 0.81421 0.75069 0.60370 0.68032 0.95921 0.93381 0.06402 0.14655 0.13597 1.17423 0.81441 0.72815 0.67342 0.91883 0.90915 0.88954 0.20512 0.18876 0.16143 0.51137 0.27065 0.51138 0.27483 0.50912 0.25744 0.50373 0.20660 0.50707 0.26242 0.50928 0.25976 0.50966 0.26179 0.51274 0.25966 0.50858 0.26109 0.50433 0.24014 0.50181 0.25045 0.51048 0.25789 0.51624 0.26304 0.50726 0.27835 0.50862 0.26343 0.50845 0.24149 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 O O O C C C C C C C C C H H H H H H H H H H H H H H H H -0.266674 -0.210676 -0.246018 -0.146496 -0.378277 -0.525192 -0.724110 0.218280 0.239552 -0.785313 -0.262930 -0.663027 0.217979 0.213792 0.233441 0.289673 0.230516 0.230959 0.228554 0.227598 0.230334 0.255532 0.247736 0.231630 0.220722 0.214392 0.227959 0.250061 0.00000 -5.95996773e-01 -2.37151814e-01 -9.66786702e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5149 -0.6028 -2.4573 2.9490 -53.3124 -79.5557 -74.0275 4.7260 1.9978 0.2731 15.6528 -10.5905 -5.0623 4.7260 1.9978 0.2731 13.6118 -24.9653 34.7498 -5.8685 3.5243 -1.5981 -7.7807 -7.8395 2.2420 12.6447 -3333.5895 -582.0790 -257.3816 34.2739 -67.4496 76.5975 14.8826 -53.1422 24.7329 -744.3422 -679.7832 -147.7520 8.2258 -9.1052 21.7229 0 -577.5007858 7.071E-9 1.698E-5 11.6374909,-7.8737853,-3.7637056,3.5136538,1.4853168,0.2030712 C01[X(C9H16O3)] -0.5959968 -0.2371518 -0.9667867 @ -0.000047826 -0.000021863 0.000000110 0.000026130 0.000017821 0.000013113 -0.000012554 0.000002416 0.000015723 0.000038265 0.000062202 -0.000016808 -0.000013674 0.000003446 -0.000005490 0.000014047 -0.000016098 -0.000026266 -0.000047301 -0.000024617 0.000026830 -0.000018321 -0.000040600 -0.000017823 0.000026013 0.000014844 -0.000020596 0.000026934 0.000020185 0.000012352 0.000030366 -0.000005039 0.000001990 0.000007625 -0.000004446 -0.000027849 -0.000001506 -0.000002633 0.000003430 -0.000007638 -0.000005471 -0.000004556 0.000009054 -0.000005833 0.000001206 -0.000014090 0.000003068 0.000020874 -0.000000565 0.000021691 0.000007832 0.000001362 -0.000001257 0.000002239 0.000003783 0.000001889 -0.000001747 0.000009473 0.000007577 -0.000006665 -0.000010176 0.000000690 -0.000003254 -0.000001302 0.000005318 0.000014397 -0.000012078 -0.000011608 -0.000002675 0.000000542 -0.000000708 -0.000003605 -0.000003478 -0.000000609 -0.000000126 -0.000001101 -0.000008733 0.000008633 0.000000218 -0.000003457 0.000002709 -0.000002200 -0.000008174 0.000006021 156.09449999999998 AuxInfo=1/0/N:12,7,10,11,5,6,4,8,9,2,3,1/CRV:8.3,9.3,10.1,11.1/rA:28OO1O1CCCCC3C3CCCHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s2s4;s1s3s6;s8;s1;s11;s4;s5;s5;s6;s6;s7;s7;s7;s10;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000291975 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C9H16O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 156.09449999999998 0 1 AuxInfo=1/0/N:12,7,10,11,5,6,4,8,9,2,3,1/CRV:8.3,9.3,10.1,11.1/rA:28OO1O1CCCCC3C3CCCHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s2s4;s1s3s6;s8;s1;s11;s4;s5;s5;s6;s6;s7;s7;s7;s10;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30264.inp" -scrdir="/scratch/" chk=000291975-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000291975 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 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000133 0.000037 0.091004 0.031307 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.440140e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 705.6407910621 152 352 152 47 47 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 0 156.09449999999998 AuxInfo=1/0/N:12,7,10,11,5,6,4,8,9,2,3,1/CRV:8.3,9.3,10.1,11.1/rA:28OO1O1CCCCC3C3CCCHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s2s4;s1s3s6;s8;s1;s11;s4;s5;s5;s6;s6;s7;s7;s7;s10;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.088520 0.000000 2.334849 5.018854 0.000000 4.969976 2.454673 4.419537 0.000000 3.770864 2.839462 2.888820 1.544505 0.000000 2.395259 3.126755 2.480075 2.577352 1.540721 0.000000 6.284163 3.470870 5.277434 1.558002 2.556720 3.942398 0.000000 5.416351 1.261234 5.239202 1.540348 2.571190 3.156307 2.524071 0.000000 1.400370 4.353464 1.253184 3.926197 2.545294 1.519135 5.087783 4.579284 0.000000 6.734838 2.425457 6.716840 2.621391 3.973074 4.517432 3.128002 1.527735 6.000750 0.000000 1.495700 6.422379 2.770320 6.335834 5.007650 3.789837 7.547810 6.831452 2.464133 8.193410 0.000000 2.490007 6.588524 3.357245 6.975478 5.618550 4.506213 8.159417 7.245115 3.234790 8.651671 1.531503 0.000000 5.035929 3.181613 4.804796 1.112564 2.184645 2.774173 2.166391 2.145041 4.165603 2.791231 6.444938 7.277577 0.000000 4.036246 3.916295 2.729783 2.173144 1.106100 2.175209 2.698698 3.509763 2.729964 4.784150 5.104065 5.866810 2.568761 0.000000 4.096237 2.677247 2.901137 2.174371 1.105184 2.168759 2.846837 2.778662 2.823278 4.258883 5.188003 5.511774 3.092660 1.774066 0.000000 2.621313 2.502993 3.172198 2.881214 2.186977 1.105197 4.342464 2.877839 2.138698 4.206588 4.033180 4.474074 3.176197 3.093132 2.487861 0.000000 2.606501 3.709268 3.174104 2.797186 2.201791 1.108393 4.204352 3.470174 2.136806 4.586977 4.037213 5.015890 2.532559 2.597952 3.100676 1.771040 0.000000 6.557891 3.441529 5.317154 2.203781 2.814026 4.292479 1.105264 2.811167 5.288961 3.542083 7.736585 8.165274 3.094812 3.015748 2.658442 4.593053 4.795832 0.000000 6.375461 4.409249 5.170944 2.193437 2.787510 4.178051 1.104449 3.485827 5.134355 4.115733 7.545238 8.284300 2.500976 2.470389 3.214516 4.814515 4.339404 1.786704 0.000000 7.163184 3.871376 6.330403 2.225031 3.531261 4.783242 1.104353 2.769304 6.045529 2.784275 8.489193 9.121146 2.524389 3.733315 3.855864 5.072846 4.905886 1.791298 1.785905 0.000000 6.956488 3.306289 6.990291 2.737852 4.212859 4.736311 3.154699 2.200519 6.247977 1.103558 8.437210 9.070276 2.491680 4.855192 4.730278 4.607010 4.567407 3.852827 3.954768 2.629035 0.000000 6.950706 2.604722 7.230498 3.493501 4.675786 4.937509 4.192957 2.163778 6.398683 1.102326 8.407922 8.777813 3.602833 5.590595 4.913697 4.406136 4.983976 4.537364 5.183128 3.884523 1.808313 0.000000 7.572878 2.921431 7.297299 3.140977 4.500810 5.292675 3.137814 2.163441 6.720519 1.107432 8.994709 9.375556 3.505487 5.240790 4.604794 5.020082 5.483412 3.319486 4.178694 2.597225 1.785834 1.780132 0.000000 2.124054 6.859108 2.443047 6.448656 5.033038 4.045607 7.502422 7.157662 2.584192 8.557871 1.104438 2.189230 6.566848 4.894812 5.218675 4.533657 4.300124 7.677282 7.350828 8.494738 8.748020 8.899908 9.303143 0.000000 2.056338 7.086142 3.756428 6.980788 5.767844 4.425193 8.267917 7.445945 3.285235 8.713808 1.101931 2.197182 6.942711 5.869323 6.075723 4.622192 4.432359 8.557891 8.255070 9.151693 8.880048 8.858326 9.592292 1.810348 0.000000 3.445144 7.682886 4.163708 8.028518 6.634493 5.556448 9.171394 8.342015 4.211014 9.755035 2.171674 1.106057 8.317262 6.793486 6.512300 5.573962 6.020760 9.158606 9.238605 10.155384 10.162755 9.882458 10.472721 2.553603 2.539422 0.000000 2.721964 6.363651 4.038514 7.076949 5.859341 4.635462 8.364764 7.123945 3.632232 8.451951 2.183499 1.103673 7.367316 6.288469 5.749014 4.348413 5.116557 8.381994 8.617704 9.257585 8.922587 8.440908 9.209834 3.106253 2.550632 1.790724 0.000000 2.796844 6.171630 2.897346 6.601988 5.187550 4.319473 7.658770 6.877775 3.053317 8.344385 2.181459 1.102850 7.055962 5.431903 4.893761 4.306306 5.035265 7.535641 7.799569 8.658192 8.839018 8.537943 8.964675 2.513459 3.109774 1.789134 1.795231 0.000000 C9H16O3 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 0 156.09449999999998 AuxInfo=1/0/N:12,7,10,11,5,6,4,8,9,2,3,1/CRV:8.3,9.3,10.1,11.1/rA:28OO1O1CCCCC3C3CCCHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s2s4;s1s3s6;s8;s1;s11;s4;s5;s5;s6;s6;s7;s7;s7;s10;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.0091315 0.3444318 0.3173928 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= 5460 NPrTT= 27328 LenC2= 4957 LenP2D= 16597. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 3.13D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 151 151 151 151 151 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -577.152779896548 -577.261007167074 -0.108227270526 -577.330591336546 -0.069584169472 -576.850661063784 0.479930272762 -577.465265157565 -0.614604093781 -577.496743048675 -0.031477891110 -577.500474349355 -0.003731300679 -577.500703313612 -0.000228964257 -577.500711210796 -0.000007897184 -577.500781971832 -0.000070761037 -577.500782044492 -0.000000072660 -577.500782043424 0.000000001068 -577.500782087869 -0.000000044444 -577.500782095905 -0.000000008036 -577.500782096189 -0.000000000284 -577.500782096214 -0.000000000025 -577.500782096223 -0.000000000009 -577.500782096 17 5.746762226689e+02 -2.760236299842e+03 9.024185040149e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491716. IVT= 89998 IEndB= 89998 NGot= 402653184 MDV= 334952181 LenX= 334952181 LenY= 334928636 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= 11628 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= 402652748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69409955. 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= 11628 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= 5.67D-15 1.15D-09 XBig12= 1.10D+02 4.04D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 5.67D-15 1.15D-09 XBig12= 6.58D+01 2.73D+00. 84 vectors produced by pass 2 Test12= 5.67D-15 1.15D-09 XBig12= 1.32D-01 3.51D-02. 84 vectors produced by pass 3 Test12= 5.67D-15 1.15D-09 XBig12= 5.89D-05 5.96D-04. 40 vectors produced by pass 4 Test12= 5.67D-15 1.15D-09 XBig12= 2.70D-09 3.86D-06. 3 vectors produced by pass 5 Test12= 5.67D-15 1.15D-09 XBig12= 6.75D-14 2.19D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 379 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 105.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 132.466 4.464 98.915 -3.997 2.068 86.114 174.313 10.408 175.327 -11.820 8.281 157.778 (Enter /mnt/data/applications/G09/g09/l716.exe) PT896.800S 2018-04-10T13:36:50.000+02:00 -18.79563 -18.75892 -18.75328 -10.02091 -9.99315 -9.95058 -9.92040 -9.90529 -9.90404 -9.90091 -9.89535 -9.88914 -0.99707 -0.95451 -0.92088 -0.74529 -0.70823 -0.68505 -0.66393 -0.60833 -0.57678 -0.54973 -0.48712 -0.47209 -0.44401 -0.43660 -0.41945 -0.40997 -0.40411 -0.39567 -0.38435 -0.37662 -0.37115 -0.35831 -0.34948 -0.34208 -0.33609 -0.32417 -0.31957 -0.31571 -0.30111 -0.29612 -0.29250 -0.28473 -0.24802 -0.22098 -0.20224 -0.06932 -0.03717 0.05885 0.07124 0.08494 0.10109 0.10625 0.10884 0.11528 0.12591 0.13765 0.13955 0.14521 0.14711 0.15291 0.16248 0.16361 0.16991 0.18062 0.18583 0.19102 0.19806 0.20482 0.20879 0.21544 0.22697 0.23828 0.24923 0.26011 0.26192 0.26336 0.27419 0.27899 0.28780 0.29905 0.31039 0.31899 0.33334 0.35414 0.36066 0.37173 0.37934 0.39485 0.41458 0.42452 0.42827 0.43819 0.44279 0.46709 0.48358 0.50516 0.50892 0.51927 0.54201 0.59018 0.61451 0.64724 0.68327 0.72019 0.76010 0.79076 0.80744 0.82171 0.84614 0.86389 0.87171 0.88902 0.89227 0.90800 0.93400 0.93915 0.96736 1.01795 1.02711 1.04591 1.05223 1.07923 1.08461 1.09201 1.09701 1.11419 1.11588 1.13309 1.19651 1.22897 1.24508 1.27504 1.29494 1.34023 1.46995 1.65204 1.67316 1.73020 22.38612 22.43934 22.49214 22.56298 22.60543 22.61715 22.62112 22.66143 22.68630 41.51661 41.52974 41.54906 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 O O O C C C C C C C C C H H H H H H H H H H H H H H H H -0.266679 -0.210673 -0.246053 -0.146439 -0.378223 -0.525123 -0.724123 0.218156 0.239548 -0.785249 -0.262863 -0.663124 0.217956 0.213783 0.233420 0.289656 0.230502 0.230957 0.228552 0.227606 0.230325 0.255534 0.247741 0.231619 0.220723 0.214405 0.227988 0.250075 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O C C C C C C C C C -0.266679 -0.210673 -0.246053 0.071518 0.068980 -0.004965 -0.037007 0.218156 0.239548 -0.051649 0.189479 0.029344 0.00000 6.11717957e-01 1.57878407e-01 -9.73040515e-01 1.32465752e+02 4.46393178e+00 9.89151826e+01 -3.99749545e+00 2.06846636e+00 8.61141785e+01 -10.2913 -7.0140 -0.0003 0.0010 0.0011 6.6243 13.7239 34.4599 45.2083 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 12.7984 34.4426 45.1670 64.8086 89.4181 94.1534 110.0687 114.9679 180.4091 213.8902 227.7298 263.9729 273.9995 291.5701 319.5763 402.4096 429.3378 486.9708 547.4610 553.0606 605.9387 651.1471 704.0312 784.1698 787.6769 816.8956 892.5141 916.1212 951.9288 963.7087 979.9558 1009.8694 1038.3270 1080.8153 1095.0217 1101.1832 1113.3632 1134.7071 1155.4074 1157.5567 1198.1722 1247.1418 1277.8563 1279.0470 1293.7369 1339.5490 1352.8298 1366.5465 1371.2746 1390.1848 1390.8349 1442.7496 1446.1437 1456.0745 1457.1204 1457.6266 1463.4090 1480.1903 1483.4694 1485.0896 1620.9211 1641.5755 2950.4243 2983.9144 2985.2912 2990.4282 2992.2130 3008.5746 3026.4117 3048.6292 3074.0018 3074.3216 3084.2947 3086.2229 3087.3301 3090.9141 3113.5802 3117.0210 4.3977 3.4113 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