Gaussian 09 GINC-KIMIK2032 CBGUSER 000138160 EM64L-G09RevD.01 11-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 188.20409999999993 0 1 AuxInfo=1/0/N:13,14,9,11,10,12,5,7,6,8,3,4,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:26SCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s3;s4;s5;s6;s7;s8;s9s11;s10s12;s2;s5;s6;s7;s8;s9;s10;s11;s12;s1;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6898.inp" -scrdir="/scratch/" chk=000138160.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 000138160 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 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 R27 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 2 24 3 4 15 5 7 6 8 9 16 10 17 11 18 12 19 13 20 14 21 13 22 14 23 25 26 1.8431 1.3406 1.4915 1.531 1.0987 1.3949 1.3949 1.3756 1.3756 1.395 1.0868 1.3949 1.0856 1.3949 1.0854 1.3948 1.0838 1.3948 1.0862 1.3947 1.0862 1.3949 1.0861 1.3949 1.0862 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 3 3 4 2 2 5 2 2 6 3 3 9 4 4 10 3 3 11 4 4 12 5 5 13 6 6 14 7 7 13 8 8 14 9 9 11 10 10 12 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 24 3 4 15 4 15 15 5 7 7 6 8 8 9 16 16 10 17 17 11 18 18 12 19 19 13 20 20 14 21 21 13 22 22 14 23 23 11 25 25 12 26 26 97.5478 114.0381 111.8226 101.5401 114.138 108.301 105.796 119.9977 120.0037 119.9985 118.5742 118.5847 122.8411 120.0044 120.9904 119.0051 118.5808 121.876 119.5431 119.9964 121.8178 118.1837 118.5725 123.9037 117.5049 119.9963 120.0074 119.9964 119.998 120.0018 120.0001 120.0014 120.0181 119.9804 120.0051 120.0338 119.9601 120.003 120.0044 119.9926 120.0025 120.0012 119.9962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 24 24 24 1 1 4 4 15 15 1 1 3 3 15 15 2 2 7 7 2 2 5 5 2 2 8 8 2 2 6 6 3 3 16 16 4 4 17 17 3 3 18 18 4 4 19 19 5 5 20 20 6 6 21 21 7 7 22 22 8 8 23 23 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 3 4 15 5 7 5 7 5 7 6 8 6 8 6 8 9 16 9 16 11 18 11 18 10 17 10 17 12 19 12 19 13 20 13 20 14 21 14 21 13 22 13 22 14 23 14 23 11 25 11 25 12 26 12 26 9 25 9 25 10 26 10 26 -53.6107 77.7604 -169.8417 -111.6154 68.3628 118.151 -61.8707 0.6092 -179.4126 139.0583 -40.9706 -89.6213 90.3497 29.3499 -150.679 179.9934 -0.042 0.0151 179.9798 -179.9828 -0.5254 -0.0046 179.4529 179.9898 0.1508 0.02 -179.8189 -179.9857 -1.6088 -0.0159 178.361 -0.0189 -179.9978 -179.9842 0.0369 -0.011 -179.937 179.8318 -0.0942 -0.0023 179.8751 -179.4792 0.3981 0.0028 179.637 -178.4784 1.1557 0.012 -179.9593 179.9909 0.0196 -0.0013 -179.8937 179.9247 0.0323 -0.0015 179.9699 -179.8789 0.0925 0.0054 179.8979 -179.629 0.2635 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 6328 NPrTT= 31704 LenC2= 5897 LenP2D= 19937. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 8.41D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00092 0.00309 0.00411 0.01591 0.01742 0.02046 0.02070 0.02118 0.02152 0.02156 0.02157 0.02157 0.02159 0.02161 0.02164 0.02178 0.02180 0.02209 0.02268 0.02314 0.02448 0.04913 0.06327 0.08507 0.11748 0.14804 0.15755 0.15961 0.16000 0.16002 0.16005 0.16018 0.16028 0.16058 0.16405 0.17374 0.18052 0.20860 0.21876 0.21998 0.22005 0.22042 0.22261 0.23691 0.24512 0.26488 0.27861 0.32787 0.33919 0.34545 0.35205 0.35255 0.35261 0.35264 0.35271 0.35281 0.35319 0.35392 0.35642 0.36431 0.42142 0.42474 0.42646 0.43292 0.45432 0.46272 0.46470 0.46598 0.46663 0.47131 0.50411 0.52444 RFO step: Lambda=-3.19855113D-07. 1 2 3 0.00220229 0.00000258 0.00000000 0.00000199 0.00000039 0.00000039 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 3.65182 2.61813 2.87974 2.90230 2.09084 2.67883 2.68316 2.68861 2.67422 2.66918 2.07310 2.66618 2.07150 2.66742 2.07192 2.67347 2.06929 2.67230 2.07064 2.67368 2.07111 2.67387 2.07095 2.66856 2.07126 2.07057 2.07071 1.66713 1.90586 1.99240 1.74766 2.00776 1.89567 1.89444 2.09678 2.11278 2.07320 2.06164 2.15184 2.06780 2.10744 2.08396 2.09174 2.10905 2.08626 2.08786 2.10425 2.08530 2.09355 2.10703 2.07564 2.10050 2.09607 2.09173 2.09538 2.09852 2.08907 2.09559 2.09871 2.09087 2.09359 2.10169 2.08660 2.09489 2.08666 2.09812 2.09839 2.08224 2.09981 2.10114 -0.90859 1.36622 -2.89699 -1.57923 1.53073 2.43750 -0.73572 0.31082 -2.86241 -3.01161 0.19748 -0.78823 2.42086 1.33912 -1.73498 3.10813 -0.02315 -0.00254 -3.13383 -3.10274 0.05266 0.00763 -3.12015 -3.08095 0.06549 -0.00354 -3.14028 3.08270 -0.05470 0.00883 -3.12857 -0.00374 3.13872 3.12749 -0.01323 -0.00299 3.13978 3.13375 -0.00667 -0.00646 3.14051 3.12125 -0.01496 -0.00766 3.13742 3.12968 -0.00843 0.00498 -3.13978 -3.13749 0.00094 0.00427 -3.13759 -3.13850 0.00282 0.00009 -3.13834 3.13629 -0.00214 0.00099 -3.14033 3.13908 -0.00224 0.00004 0.00009 -0.00006 0.00000 0.00000 0.00008 -0.00002 -0.00005 0.00013 -0.00004 0.00000 0.00008 0.00001 0.00003 0.00000 -0.00006 0.00001 0.00003 0.00001 -0.00006 0.00000 -0.00006 0.00000 0.00004 0.00000 0.00001 0.00001 0.00004 -0.00004 0.00003 0.00002 0.00001 0.00001 -0.00004 -0.00005 0.00010 -0.00005 0.00013 -0.00006 -0.00008 0.00002 -0.00003 0.00000 0.00004 -0.00002 -0.00002 0.00003 0.00003 -0.00006 0.00004 0.00003 -0.00007 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00003 -0.00003 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00032 0.00003 0.00011 -0.00006 0.00000 0.00001 0.00001 0.00003 0.00001 0.00002 0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00003 0.00000 0.00000 0.00002 0.00001 0.00002 0.00001 0.00004 0.00001 0.00000 0.00000 0.00013 0.00025 -0.00026 0.00009 0.00005 -0.00003 -0.00009 0.00000 0.00006 -0.00005 0.00034 -0.00034 0.00000 0.00004 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00003 0.00003 -0.00006 0.00002 0.00006 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00003 0.00002 -0.00002 -0.00001 0.00002 -0.00003 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00100 -0.00093 -0.00109 -0.00244 -0.00233 -0.00234 -0.00224 -0.00223 -0.00213 0.00177 0.00189 0.00193 0.00205 0.00185 0.00197 -0.00001 0.00000 -0.00011 -0.00011 -0.00006 0.00005 0.00004 0.00015 0.00003 -0.00003 -0.00009 -0.00015 -0.00004 -0.00017 0.00007 -0.00006 0.00010 0.00002 0.00009 0.00001 0.00004 -0.00006 0.00011 0.00000 0.00005 0.00001 -0.00006 -0.00011 0.00001 -0.00009 0.00014 0.00004 0.00000 -0.00010 0.00007 -0.00002 0.00003 -0.00003 0.00014 0.00008 -0.00007 0.00003 -0.00003 0.00007 -0.00006 0.00000 0.00004 0.00010 0.00022 0.00046 -0.00047 0.00003 0.00000 0.00015 -0.00010 -0.00015 0.00033 -0.00013 0.00000 0.00015 0.00002 -0.00003 0.00005 -0.00022 0.00001 0.00004 0.00001 -0.00020 -0.00002 -0.00012 0.00000 0.00006 0.00000 0.00001 0.00004 0.00031 -0.00021 0.00048 0.00022 -0.00028 0.00001 -0.00016 -0.00006 0.00021 -0.00014 0.00057 -0.00012 -0.00044 0.00007 -0.00011 0.00004 0.00025 -0.00017 -0.00008 0.00009 0.00021 -0.00030 0.00025 0.00014 -0.00039 0.00000 -0.00002 0.00002 0.00005 -0.00015 0.00010 0.00002 -0.00011 0.00009 0.00005 0.00006 -0.00011 -0.00003 0.00004 -0.00001 -0.00015 0.00011 0.00004 -0.00248 -0.00266 -0.00252 -0.00048 -0.00028 -0.00072 -0.00051 -0.00032 -0.00011 -0.00179 -0.00195 -0.00191 -0.00207 -0.00221 -0.00237 0.00077 0.00090 0.00056 0.00069 -0.00058 -0.00096 -0.00037 -0.00075 0.00036 0.00059 0.00053 0.00075 -0.00035 0.00031 -0.00055 0.00011 -0.00032 0.00008 -0.00046 -0.00006 -0.00013 0.00039 -0.00036 0.00017 -0.00004 0.00014 0.00034 0.00053 0.00018 0.00053 -0.00049 -0.00014 -0.00010 0.00022 -0.00050 -0.00018 -0.00024 -0.00040 -0.00077 -0.00093 0.00028 -0.00004 0.00010 -0.00023 0.00022 0.00038 -0.00014 0.00002 -0.00010 0.00049 -0.00035 -0.00003 0.00000 0.00016 -0.00009 -0.00012 0.00034 -0.00010 0.00001 0.00016 0.00002 -0.00002 0.00006 -0.00024 0.00004 0.00004 0.00002 -0.00018 -0.00002 -0.00010 0.00000 0.00009 0.00001 0.00001 0.00004 0.00044 0.00004 0.00022 0.00031 -0.00024 -0.00002 -0.00026 -0.00006 0.00027 -0.00020 0.00091 -0.00047 -0.00044 0.00010 -0.00013 0.00003 0.00024 -0.00017 -0.00007 0.00012 0.00024 -0.00036 0.00026 0.00020 -0.00046 0.00000 -0.00002 0.00002 0.00004 -0.00016 0.00011 0.00003 -0.00013 0.00010 0.00003 0.00005 -0.00008 -0.00006 0.00004 0.00002 -0.00014 0.00010 0.00003 -0.00348 -0.00359 -0.00362 -0.00292 -0.00261 -0.00306 -0.00275 -0.00255 -0.00224 -0.00002 -0.00006 0.00002 -0.00002 -0.00036 -0.00040 0.00075 0.00090 0.00044 0.00059 -0.00064 -0.00091 -0.00033 -0.00060 0.00039 0.00056 0.00043 0.00060 -0.00039 0.00015 -0.00048 0.00005 -0.00023 0.00010 -0.00038 -0.00005 -0.00009 0.00034 -0.00025 0.00017 0.00001 0.00015 0.00028 0.00042 0.00019 0.00044 -0.00035 -0.00010 -0.00010 0.00012 -0.00043 -0.00020 -0.00021 -0.00043 -0.00064 -0.00085 0.00021 -0.00001 0.00007 -0.00016 0.00016 0.00038 -0.00009 0.00012 3.65171 2.61862 2.87939 2.90227 2.09084 2.67899 2.68307 2.68849 2.67456 2.66908 2.07311 2.66635 2.07152 2.66740 2.07198 2.67324 2.06933 2.67234 2.07065 2.67350 2.07109 2.67377 2.07095 2.66865 2.07127 2.07058 2.07074 1.66757 1.90589 1.99262 1.74797 2.00752 1.89566 1.89418 2.09672 2.11305 2.07301 2.06255 2.15137 2.06736 2.10754 2.08383 2.09177 2.10929 2.08609 2.08779 2.10438 2.08554 2.09319 2.10729 2.07584 2.10004 2.09607 2.09171 2.09541 2.09857 2.08891 2.09570 2.09874 2.09073 2.09370 2.10172 2.08665 2.09481 2.08661 2.09816 2.09841 2.08210 2.09991 2.10117 -0.91206 1.36263 -2.90061 -1.58215 1.52812 2.43444 -0.73847 0.30827 -2.86464 -3.01162 0.19742 -0.78821 2.42083 1.33876 -1.73538 3.10888 -0.02226 -0.00210 -3.13324 -3.10338 0.05175 0.00730 -3.12075 -3.08056 0.06605 -0.00311 -3.13968 3.08231 -0.05455 0.00835 -3.12852 -0.00397 3.13882 3.12712 -0.01328 -0.00308 3.14011 3.13349 -0.00650 -0.00646 3.14066 3.12153 -0.01454 -0.00747 3.13786 3.12933 -0.00853 0.00488 -3.13965 -3.13792 0.00074 0.00406 -3.13801 -3.13914 0.00197 0.00030 -3.13836 3.13636 -0.00229 0.00115 -3.13995 3.13899 -0.00212 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000134 0.000032 0.009108 0.002202 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.607285e-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 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 2 24 3 4 15 5 7 6 8 9 16 10 17 11 18 12 19 13 20 14 21 13 22 14 23 25 26 1.9325 1.3855 1.5239 1.5358 1.1064 1.4176 1.4199 1.4227 1.4151 1.4125 1.097 1.4109 1.0962 1.4115 1.0964 1.4147 1.095 1.4141 1.0957 1.4149 1.096 1.415 1.0959 1.4121 1.0961 1.0957 1.0958 -DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 = -0.0001|-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 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 2 1 1 1 3 3 4 2 2 5 2 2 6 3 3 9 4 4 10 3 3 11 4 4 12 5 5 13 6 6 14 7 7 13 8 8 14 9 9 11 10 10 12 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 24 3 4 15 4 15 15 5 7 7 6 8 8 9 16 16 10 17 17 11 18 18 12 19 19 13 20 20 14 21 21 13 22 22 14 23 23 11 25 25 12 26 26 95.5197 109.1975 114.1563 100.1333 115.0363 108.614 108.5435 120.1367 121.0533 118.7858 118.1234 123.2911 118.476 120.7472 119.4021 119.8481 120.8399 119.534 119.6255 120.5648 119.479 119.9515 120.7239 118.9256 120.35 120.0961 119.8472 120.0567 120.2366 119.6949 120.0684 120.2473 119.7979 119.9541 120.418 119.5533 120.0284 119.5571 120.2137 120.229 119.3034 120.31 120.3865 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 24 24 24 1 1 4 4 15 15 1 1 3 3 15 15 2 2 7 7 2 2 5 5 2 2 8 8 2 2 6 6 3 3 16 16 4 4 17 17 3 3 18 18 4 4 19 19 5 5 20 20 6 6 21 21 7 7 22 22 8 8 23 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 3 4 15 5 7 5 7 5 7 6 8 6 8 6 8 9 16 9 16 11 18 11 18 10 17 10 17 12 19 12 19 13 20 13 20 14 21 14 21 13 22 13 22 14 23 14 23 11 25 11 25 12 26 12 26 9 25 9 25 10 26 10 -52.0582 78.2786 -165.9852 -90.4832 87.7044 139.6585 -42.1539 17.8086 -164.0038 -172.5525 11.3146 -45.1622 138.7049 76.7258 -99.4071 178.0827 -1.3266 -0.1458 -179.555 -177.7741 3.0171 0.4374 -178.7713 -176.5256 3.7522 -0.2027 -179.9249 176.6258 -3.1338 0.5058 -179.2539 -0.2145 179.8355 179.1922 -0.7579 -0.1714 179.896 179.5506 -0.382 -0.3703 179.9379 178.8347 -0.857 -0.439 179.7609 179.3173 -0.4828 0.2853 -179.896 -179.7648 0.0539 0.2448 -179.7706 -179.8228 0.1618 0.005 -179.8137 179.6963 -0.1225 0.057 -179.9276 179.8561 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 188.20409999999993 AuxInfo=1/0/N:13,14,9,11,10,12,5,7,6,8,3,4,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:26SCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s3;s4;s5;s6;s7;s8;s9s11;s10s12;s2;s5;s6;s7;s8;s9;s10;s11;s12;s1;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.843111 0.000000 2.803772 1.491486 0.000000 2.799796 1.530983 2.536927 0.000000 3.799014 2.500114 1.394892 3.595533 0.000000 3.971191 2.500192 3.335255 1.375641 4.011929 0.000000 3.381629 2.500184 1.394885 3.121610 2.415999 4.084581 0.000000 3.086613 2.500278 3.341617 1.375582 4.614909 2.415999 3.406691 0.000000 4.957817 3.782015 2.416130 4.767408 1.394954 5.160066 2.789873 5.645156 0.000000 5.072985 3.781999 4.569178 2.382002 5.300481 1.394858 5.077708 2.789787 6.341698 0.000000 4.645599 3.781986 2.416016 4.420944 2.789693 5.216795 1.394941 4.709134 2.415982 6.156793 0.000000 4.414916 3.781925 4.573682 2.381799 5.770195 2.789556 4.550134 1.394799 6.742150 2.415862 5.732859 0.000000 5.305972 4.281284 2.789798 5.102569 2.415925 5.673247 2.416111 5.683899 1.394769 6.717338 1.394924 6.726197 0.000000 5.253124 4.281235 5.076823 2.750252 6.057559 2.415776 5.271882 2.416006 7.044955 1.394667 6.382091 1.394894 7.186791 0.000000 2.326867 1.098660 2.112031 2.113458 2.539264 2.557512 3.389429 3.315813 3.932313 3.927808 4.528006 4.458726 4.742337 4.700702 0.000000 3.998977 2.724064 2.165166 3.832635 1.086788 4.011990 3.407449 5.032712 2.144109 5.351105 3.876364 6.153418 3.393993 6.286295 2.295974 0.000000 4.312730 2.714279 3.400531 2.155930 3.695177 1.085558 4.401296 3.402765 4.853023 2.148790 5.410112 3.875086 5.599914 3.396398 2.366243 3.446201 0.000000 3.270694 2.737981 2.172576 3.018087 3.411411 4.158414 1.085361 2.847658 3.874815 4.967712 2.134012 3.936258 3.387051 4.876362 3.791593 4.323156 4.716334 0.000000 2.778646 2.749026 3.436434 2.174836 4.813126 3.413959 3.225101 1.083764 5.754685 3.872595 4.511224 2.125142 5.631020 3.380477 3.714688 5.351733 4.321590 2.429237 0.000000 5.822990 4.652851 3.400447 5.656299 2.154323 5.891370 3.876030 6.630758 1.086157 7.074471 3.400249 7.700937 2.154041 7.895891 4.606622 2.465144 5.421304 4.960935 6.794864 0.000000 6.021469 4.652786 5.372608 3.369894 5.911639 2.154177 5.958818 3.875943 6.904390 1.086156 6.944923 3.400161 7.369734 2.153987 4.622208 5.841997 2.473234 5.944263 4.958663 7.524481 0.000000 5.345155 4.652975 3.400399 5.132081 3.875812 5.980460 2.154395 5.170674 3.400081 6.778861 1.086120 6.076317 2.153979 6.821337 5.494205 4.962471 6.290474 2.450977 4.844541 4.296980 7.591756 0.000000 5.016957 4.653182 5.378711 3.369988 6.647248 3.875766 5.143634 2.154519 7.547689 3.399912 6.264121 1.086223 7.382017 2.153822 5.412410 7.109298 4.961288 4.357190 2.439139 8.547341 4.296788 6.444921 0.000000 1.340649 2.417341 2.893714 3.112054 4.107645 4.461420 2.865550 2.927201 5.021124 5.414980 4.068056 4.240978 5.004887 5.325657 3.279424 4.619931 4.992972 2.427780 2.211713 6.003327 6.450790 4.541871 4.632397 0.000000 6.345126 5.367343 3.875857 6.154426 3.400180 6.678088 3.400253 6.689286 2.154044 7.666422 2.154058 7.676041 1.086059 8.120081 5.806735 4.288199 6.578565 4.278946 6.607878 2.480890 8.272467 2.480570 8.285930 5.978940 0.000000 6.290200 5.367274 6.129631 3.836291 7.088003 3.399987 6.251278 3.400135 8.025692 2.153903 7.297382 2.154054 8.118988 1.086040 5.764263 7.313356 4.292109 5.807869 4.270620 8.859248 2.480786 7.658745 2.480312 6.317043 9.009213 0.000000 0.9869068 0.4137551 0.3642147 -9.90505 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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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.07315 -9.93825 -9.91713 -9.91207 -9.90516 -9.90505 -9.90449 -9.90396 -9.90362 -9.90291 -9.90199 -9.90135 -9.90079 -9.90005 -7.67744 -5.70071 -5.69570 -5.68558 -0.80583 -0.78728 -0.74552 -0.68664 -0.68342 -0.68128 -0.67134 -0.60298 -0.55901 -0.54900 -0.54643 -0.51993 -0.47634 -0.46751 -0.42939 -0.41566 -0.40896 -0.40341 -0.39453 -0.38303 -0.37931 -0.37739 -0.34186 -0.33988 -0.32867 -0.31836 -0.30731 -0.30315 -0.29647 -0.29447 -0.23381 -0.23074 -0.22997 -0.22294 -0.19534 -0.04981 -0.04114 -0.03436 -0.02457 0.01897 0.03799 0.08828 0.09631 0.09817 0.10526 0.11725 0.13116 0.13545 0.13939 0.14324 0.15172 0.15881 0.16472 0.18297 0.19835 0.19943 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 0.74101 1.22741 0.97679 1.00906 1.07210 0.87122 1.81208 1.79367 1.79207 0.20905 0.21245 0.21145 0.87325 0.63072 0.62852 0.97656 0.48250 0.40991 1.17428 0.81390 0.69580 0.98338 0.90602 0.80587 0.93447 0.17991 0.12150 0.45647 1.17436 0.81390 0.75972 0.30619 0.87456 0.80482 0.92949 -0.11552 0.06789 -0.30153 1.17435 0.81389 0.75943 0.30169 0.85763 0.84191 0.91288 -0.09646 -0.03119 -0.21808 1.17435 0.81403 0.75364 0.53692 0.88963 0.80853 0.93805 0.12817 0.20584 0.21617 1.17432 0.81402 0.75224 0.53028 0.88723 0.84518 0.91782 0.14564 0.16220 0.21493 1.17433 0.81398 0.75225 0.52637 0.89995 0.80828 0.93247 0.12736 0.20310 0.11427 1.17432 0.81399 0.75290 0.50117 0.88636 0.85189 0.91087 0.12513 0.22096 0.13730 1.17438 0.81411 0.75673 0.50523 0.89553 0.79600 0.93338 0.11618 0.19425 0.03724 1.17438 0.81410 0.75675 0.50599 0.87893 0.83904 0.90563 0.07739 0.20059 0.07827 1.17438 0.81409 0.75627 0.51029 0.88596 0.79538 0.94409 0.03645 0.18757 0.13952 1.17438 0.81408 0.75607 0.51511 0.88105 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AuxInfo=1/0/N:13,14,9,11,10,12,5,7,6,8,3,4,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:26SCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s3;s4;s5;s6;s7;s8;s9s11;s10s12;s2;s5;s6;s7;s8;s9;s10;s11;s12;s1;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.932459 0.000000 2.827249 1.523894 0.000000 2.919295 1.535830 2.581073 0.000000 3.621360 2.549691 1.417575 3.790293 0.000000 4.249093 2.538303 3.027870 1.422750 4.069197 0.000000 3.604800 2.563303 1.419866 3.058209 2.442126 3.283563 0.000000 3.170012 2.597563 3.808745 1.415138 5.067194 2.438598 4.122231 0.000000 4.806868 3.853075 2.460065 4.965139 1.412468 5.049220 2.823584 6.257532 0.000000 5.378034 3.848962 4.400706 2.464324 5.461757 1.410883 4.441240 2.820943 6.368705 0.000000 4.790327 3.860155 2.459020 4.430430 2.820410 4.441223 1.411539 5.518338 2.444565 5.519623 0.000000 4.574845 3.889776 4.971072 2.459636 6.242726 2.816517 5.091380 1.414740 7.364854 2.439611 6.416867 0.000000 5.297746 4.369721 2.846327 5.229062 2.449084 5.209535 2.450857 6.450779 1.414123 6.399251 1.414952 7.444601 0.000000 5.517776 4.386125 5.218203 2.852727 6.415178 2.450072 5.231875 2.453291 7.420383 1.414852 6.425043 1.412141 7.430096 0.000000 2.389755 1.106423 2.150065 2.159576 2.618471 2.935216 3.440998 3.163004 4.024196 4.218388 4.601210 4.383093 4.838193 4.815014 0.000000 3.681532 2.745360 2.177142 4.079889 1.097037 4.436368 3.436488 5.304680 2.177376 5.827563 3.917407 6.515921 3.441851 6.743626 2.365977 0.000000 4.613030 2.717791 2.726490 2.182528 3.487563 1.096189 3.030432 3.433360 4.315842 2.172849 3.957506 3.912681 4.520041 3.440229 2.971404 3.893743 0.000000 3.667180 2.768467 2.179521 2.772182 3.435984 3.047838 1.096411 3.560564 3.919872 3.977525 2.177135 4.379849 3.443311 4.563494 3.801066 4.342582 3.118156 0.000000 2.644612 2.807358 4.110535 2.168109 5.321595 3.429348 4.498884 1.095022 6.548085 3.915921 5.896124 2.183139 6.794582 3.446118 3.349707 5.487396 4.336059 3.972577 0.000000 5.595216 4.724924 3.449531 5.903326 2.176289 5.954678 3.919303 7.212052 1.095734 7.272675 3.439385 8.335370 2.180031 8.369590 4.705303 2.503832 5.152426 5.015566 7.478103 0.000000 6.364225 4.710917 5.048231 3.453126 5.970535 2.173428 5.003103 3.916893 6.730175 1.095982 5.891001 3.435377 6.700557 2.181018 5.005153 6.357113 2.495698 4.616115 5.011849 7.576337 0.000000 5.571730 4.736603 3.449202 5.092161 3.916301 5.020656 2.175058 6.046085 3.438713 5.912053 1.095899 6.801996 2.179811 6.749857 5.568131 5.013300 4.613090 2.503579 6.443539 4.346888 6.210749 0.000000 5.124600 4.770079 5.916315 3.447073 7.205957 3.912553 6.005498 2.175431 8.346190 3.435615 7.333151 1.096062 8.406479 2.178215 5.251123 7.452850 5.008725 5.224329 2.508675 9.324186 4.345516 7.662969 0.000000 1.385455 2.483734 2.849716 3.215454 3.852170 4.444162 3.054550 3.410595 4.763938 5.501106 4.139894 4.704969 4.886204 5.615248 3.333453 4.266224 4.811403 2.920768 2.950043 5.672205 6.462130 4.723479 5.223202 0.000000 6.333448 5.465367 3.942026 6.294682 3.442860 6.194823 3.444062 7.507688 2.181685 7.319651 2.182596 8.459430 1.095699 8.384131 5.912641 4.347682 5.454610 4.348568 7.858263 2.514313 7.529166 2.513781 9.418925 5.853068 0.000000 6.571855 5.481681 6.281322 3.948495 7.468144 3.443895 6.213955 3.447498 8.430285 2.183433 7.342696 2.181808 8.380328 1.095771 5.884811 7.802848 4.345446 5.494448 4.353589 9.375560 2.516991 7.577153 2.514921 6.632250 9.294837 0.000000 1.0052258 0.4075847 0.3263525 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= 169 169 169 169 169 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 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= 6328 NPrTT= 31704 LenC2= 5851 LenP2D= 19743. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 8.90D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 170 170 170 170 170 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -899.626517725153 -899.705692292816 -0.079174567664 -899.838345973817 -0.132653681001 -899.839498193499 -0.001152219682 -899.842904562326 -0.003406368827 -899.843100774808 -0.000196212482 -899.843122469973 -0.000021695165 -899.843126713574 -0.000004243601 -899.843176985444 -0.000050271870 -899.843177247393 -0.000000261949 -899.843177162166 0.000000085227 -899.843177363971 -0.000000201805 -899.843177371925 -0.000000007954 -899.843177372183 -0.000000000257 -899.843177372220 -0.000000000037 -899.843177372216 0.000000000004 -899.843177372 16 8.970149079772e+02 -3.916739678216e+03 1.216985264498e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 939524096 MDV= 828729798 LenX= 828729798 LenY= 828699773 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.26329734e-01 -6.74347930e-01 -2.29502430e-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 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.000610343 0.029234318 0.014852136 0.016597453 -0.009362181 0.018329552 0.007379724 0.006174318 0.000449056 -0.043737677 0.027808194 0.004805818 -0.003438873 -0.001465975 0.008817899 0.010214625 -0.014590107 0.013376379 -0.003024922 -0.002586327 -0.011766724 0.017434554 -0.005729791 -0.023919908 -0.007469621 -0.003727314 0.007136997 0.006047799 -0.009935003 0.008823047 -0.000224455 -0.000871685 -0.010183949 0.005481894 0.000877778 -0.011686564 -0.011860501 -0.006870250 -0.002642974 0.011849454 -0.006772198 -0.002603743 -0.002176949 0.001263931 0.004436631 0.003084613 0.002802806 0.005693914 -0.004780744 0.000542349 0.005548266 0.006784410 0.002143074 -0.003054504 -0.004161464 0.007025955 -0.000157332 -0.004400066 -0.001879132 0.004536548 0.003142904 -0.004291567 0.004225415 -0.001204777 -0.001383831 -0.006416997 0.003384429 0.000839038 -0.005857780 -0.004475710 -0.002942346 -0.019697139 -0.005699384 -0.003225495 -0.001722340 0.005863630 -0.003078559 -0.001321706 0.043737677 0.010232382 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -899.860131746618 -899.860352181896 -0.000220435278 -899.860352692728 -0.000000510832 -899.860296978266 0.000055714462 -899.860296123086 0.000000855180 -899.860297446487 -0.000001323401 -899.860297552005 -0.000000105518 -899.860297594388 -0.000000042383 -899.860297595312 -0.000000000924 -899.860297595436 -0.000000000123 -899.860297595424 0.000000000012 -899.860297595 11 8.960111531059e+02 -3.882249247674e+03 1.200388529726e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 939524096 MDV= 828729798 LenX= 828729798 LenY= 828699773 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= 14878 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.078705 -9.951543 -9.924144 -9.920800 -9.911273 -9.911127 -9.910709 -9.910270 -9.909112 -9.907331 -9.906808 -9.906482 -9.905541 -9.902341 -7.680626 -5.703934 -5.699348 -5.689124 -0.792591 -0.775180 -0.734050 -0.679802 -0.677086 -0.673571 -0.662134 -0.599737 -0.553079 -0.546772 -0.539728 -0.514906 -0.468921 -0.459400 -0.423984 -0.414797 -0.406046 -0.397421 -0.382587 -0.377447 -0.374501 -0.372128 -0.350737 -0.334985 -0.323209 -0.315728 -0.306247 -0.305515 -0.297538 -0.286663 -0.232594 -0.232046 -0.225890 -0.217601 -0.200227 -0.054671 -0.046645 -0.040426 -0.034657 0.006187 0.023811 0.085401 0.093708 0.095308 0.103106 0.127767 0.129485 0.132339 0.133723 0.139586 0.148177 0.154063 0.158302 0.164984 0.188254 0.193601 0.203155 0.220969 0.231031 0.238352 0.247981 0.261530 0.266942 0.270835 0.285711 0.288724 0.301314 0.311918 0.319733 0.333453 0.337847 0.342239 0.353434 0.356373 0.364781 0.365051 0.369549 0.371922 0.381525 0.396233 0.399733 0.405394 0.412159 0.419629 0.429162 0.432347 0.439702 0.445767 0.454398 0.464238 0.475984 0.486150 0.506736 0.523430 0.539976 0.544234 0.563679 0.592676 0.602996 0.608208 0.619409 0.623615 0.630422 0.642823 0.657191 0.665751 0.701765 0.712949 0.729897 0.768710 0.816190 0.847547 0.876896 0.898355 0.909177 0.915431 0.926042 0.934986 0.978544 0.980997 1.012209 1.028448 1.033492 1.048161 1.070412 1.124423 1.134786 1.167783 1.186249 1.247163 1.271530 1.327518 1.347537 1.358988 1.489566 1.500733 5.158701 5.165217 5.171435 7.418158 22.282544 22.372720 22.532270 22.549447 22.553688 22.559374 22.628558 22.641808 22.672915 22.680895 22.699932 22.772004 22.775928 191.653122 121.096058 15.957752 15.955507 15.955597 15.955987 15.955395 15.956355 15.954974 15.954579 15.955730 15.955710 15.956225 15.954591 15.954573 18.391325 17.451764 17.458631 17.472870 1.468971 1.493857 1.579750 1.602658 1.635825 1.650136 1.964603 1.740142 1.424582 1.478261 1.510704 1.439143 0.980130 1.042926 1.293545 1.367455 1.359503 1.339448 1.275212 1.211518 1.303734 1.201100 1.360689 1.184638 1.249946 1.126868 1.352051 1.411838 1.435479 1.605153 1.196842 1.191478 1.139202 1.285340 1.809227 1.575372 1.355849 1.420303 1.406576 1.668913 1.783824 1.464539 1.501217 1.304571 1.230371 1.146369 1.390208 1.191226 1.169308 1.177414 1.280145 1.279700 1.277258 1.353579 1.390505 1.666192 1.016675 0.946266 1.034098 1.142443 1.174441 1.242092 1.274137 1.216938 1.347163 1.393707 1.319619 1.695254 1.439007 1.756829 1.519809 1.797744 1.895728 1.646309 1.572541 1.792509 1.453525 1.532062 1.594688 1.871778 1.530111 1.725653 1.834769 1.781446 2.033153 2.151912 2.068899 1.976747 1.974134 1.812034 1.918944 2.359649 2.158782 2.275696 2.269678 2.130500 2.009965 2.339445 2.363183 2.268090 2.936907 2.376485 2.765938 2.249730 2.102109 1.817273 2.665426 2.701278 2.854410 2.385144 2.446457 2.466138 2.668131 2.849930 2.897157 2.923166 2.828266 2.929646 2.917125 2.861151 2.980002 3.052807 2.954816 3.072747 3.001830 2.659181 2.622073 2.536945 2.594335 2.850540 2.752331 2.804523 2.793017 2.762700 2.897124 2.923623 13.866530 13.861743 13.882197 29.706733 57.409101 57.406433 57.411881 57.406395 57.409007 57.405632 57.402890 57.394222 57.394257 57.394048 57.389169 57.381221 57.381043 495.187114 8.960111531059D+02 PT3737.800S 2017-07-11T17:18:46.000+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 S C C C C C C C C C C C C C H H H H H H H H H H H H 0.070181 -1.071591 0.686111 0.683936 -0.465345 -0.443860 -0.352357 -0.374886 -0.223053 -0.231071 -0.243995 -0.267564 -0.247803 -0.246822 0.309845 0.236522 0.239913 0.230019 0.233594 0.232872 0.231604 0.231390 0.230045 0.083982 0.234670 0.233664 0.00000 -9.91113 -9.91071 -9.91027 -9.90911 -9.90733 -9.90681 -9.90648 -9.90554 -9.90234 -7.68063 -5.70393 -5.69935 -5.68912 -0.79259 -0.77518 -0.73405 -0.67980 -0.67709 -0.67357 -0.66213 -0.59974 -0.55308 -0.54677 -0.53973 -0.51491 -0.46892 -0.45940 -0.42398 -0.41480 -0.40605 -0.39742 -0.38259 -0.37745 -0.37450 -0.37213 -0.35074 -0.33499 -0.32321 -0.31573 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 0.74104 1.22735 0.97760 1.00854 1.07339 0.88330 1.81033 1.79340 1.79208 0.20968 0.21262 0.21178 0.84536 0.62398 0.62196 0.97027 0.55358 0.46447 1.17440 0.81393 0.70136 0.92243 0.88624 0.78771 0.91399 0.14835 0.13589 0.35630 1.17442 0.81398 0.75507 0.37331 0.87500 0.81080 0.89113 -0.09383 0.05264 -0.18341 1.17442 0.81396 0.75401 0.38876 0.87404 0.89959 0.80097 -0.11796 -0.22607 0.11762 1.17440 0.81405 0.75287 0.55849 0.89029 0.82046 0.89986 0.09561 0.19748 0.21671 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26 S C C C C C C C C C C C C C H H H H H H H H H H H H -0.020730 -0.840595 0.530882 0.520664 -0.420212 -0.369024 -0.355421 -0.423268 -0.223962 -0.232757 -0.230383 -0.224254 -0.245586 -0.248905 0.294575 0.235604 0.251742 0.255774 0.266852 0.228009 0.227038 0.227761 0.225705 0.111241 0.230281 0.228972 0.00000 -1.31904676e-01 -6.70984246e-01 -1.36301379e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3353 -1.7055 -0.3464 1.7723 -81.9914 -93.0290 -85.0888 1.7820 -3.2368 -0.6437 4.7117 -6.3259 1.6142 1.7820 -3.2368 -0.6437 4.9210 -91.9858 12.4862 12.5227 -46.2881 -4.5550 -12.6506 -14.1703 -4.6124 -8.7558 -2902.7492 -1268.4916 -391.3996 17.7727 6.9255 -52.5122 -25.8029 123.4575 14.6461 -697.4656 -582.0721 -247.0141 5.7315 61.3499 -3.5661 0 -899.8602976 7.048E-9 6.1E-5 3.5030212,-4.703155,1.2001338,1.3248815,-2.4064832,-0.4785511 C01 [X(C13H12S1)] -0.1319047 -0.6709842 -0.1363014 @ -0.000007327 0.000040389 0.000058399 -0.000050565 0.000032941 0.000029920 0.000175900 0.000051699 -0.000123434 -0.000200629 -0.000172424 0.000180619 -0.000105878 -0.000049389 0.000043280 0.000033945 0.000110307 -0.000021920 0.000001192 0.000035554 0.000086863 0.000087019 -0.000028883 -0.000063424 0.000058917 0.000021154 0.000044241 0.000128261 -0.000006813 -0.000015949 -0.000070243 -0.000015120 0.000015235 -0.000070199 0.000112441 -0.000011971 0.000030692 -0.000013755 -0.000071258 -0.000035367 -0.000084336 0.000013207 0.000033748 -0.000039663 0.000012322 0.000001762 0.000016088 -0.000015998 -0.000009539 -0.000011908 -0.000013292 -0.000037537 0.000004169 -0.000038720 0.000045179 0.000011314 -0.000009159 -0.000007073 0.000000998 -0.000001090 -0.000022713 -0.000006230 -0.000020252 0.000011896 0.000001673 -0.000005850 0.000009280 -0.000004909 0.000008824 -0.000014146 -0.000008194 -0.000083561 -0.000004768 -0.000000631 -0.000007845 0.000018194 0.000003530 0.000010810 188.20409999999993 AuxInfo=1/0/N:13,14,9,11,10,12,5,7,6,8,3,4,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:26SCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s3;s4;s5;s6;s7;s8;s9s11;s10s12;s2;s5;s6;s7;s8;s9;s10;s11;s12;s1;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000138160 EM64L-G09RevD.01 11-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C13H12S)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 188.20409999999993 0 1 AuxInfo=1/0/N:13,14,9,11,10,12,5,7,6,8,3,4,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:26SCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s3;s4;s5;s6;s7;s8;s9s11;s10s12;s2;s5;s6;s7;s8;s9;s10;s11;s12;s1;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12815.inp" -scrdir="/scratch/" chk=000138160-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 000138160 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 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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| 0.000244 0.000075 0.079534 0.023462 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.206975e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 885.9892900900 172 396 172 53 53 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 0 188.20409999999993 AuxInfo=1/0/N:13,14,9,11,10,12,5,7,6,8,3,4,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:26SCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s3;s4;s5;s6;s7;s8;s9s11;s10s12;s2;s5;s6;s7;s8;s9;s10;s11;s12;s1;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.932459 0.000000 2.827248 1.523893 0.000000 2.919295 1.535830 2.581073 0.000000 3.621360 2.549691 1.417575 3.790294 0.000000 4.249094 2.538303 3.027870 1.422750 4.069198 0.000000 3.604800 2.563302 1.419866 3.058209 2.442126 3.283563 0.000000 3.170013 2.597563 3.808745 1.415138 5.067194 2.438598 4.122231 0.000000 4.806867 3.853075 2.460065 4.965139 1.412468 5.049220 2.823584 6.257531 0.000000 5.378034 3.848963 4.400707 2.464324 5.461758 1.410884 4.441240 2.820943 6.368705 0.000000 4.790326 3.860155 2.459020 4.430430 2.820410 4.441223 1.411539 5.518337 2.444565 5.519623 0.000000 4.574845 3.889776 4.971072 2.459636 6.242726 2.816517 5.091379 1.414740 7.364854 2.439611 6.416866 0.000000 5.297745 4.369720 2.846327 5.229062 2.449084 5.209535 2.450857 6.450779 1.414123 6.399251 1.414952 7.444600 0.000000 5.517776 4.386125 5.218203 2.852727 6.415179 2.450072 5.231875 2.453292 7.420383 1.414852 6.425043 1.412141 7.430096 0.000000 2.389755 1.106423 2.150065 2.159576 2.618471 2.935216 3.440998 3.163004 4.024196 4.218388 4.601209 4.383092 4.838193 4.815014 0.000000 3.681531 2.745360 2.177142 4.079888 1.097037 4.436368 3.436487 5.304680 2.177375 5.827563 3.917406 6.515920 3.441851 6.743626 2.365977 0.000000 4.613030 2.717790 2.726489 2.182528 3.487563 1.096189 3.030432 3.433360 4.315842 2.172850 3.957505 3.912681 4.520040 3.440230 2.971404 3.893742 0.000000 3.667179 2.768466 2.179520 2.772182 3.435984 3.047839 1.096411 3.560563 3.919872 3.977525 2.177134 4.379848 3.443310 4.563494 3.801065 4.342581 3.118155 0.000000 2.644613 2.807358 4.110535 2.168108 5.321595 3.429347 4.498883 1.095021 6.548085 3.915920 5.896123 2.183139 6.794582 3.446118 3.349706 5.487396 4.336059 3.972577 0.000000 5.595216 4.724924 3.449531 5.903327 2.176289 5.954679 3.919303 7.212052 1.095734 7.272675 3.439385 8.335370 2.180031 8.369590 4.705304 2.503832 5.152425 5.015566 7.478103 0.000000 6.364225 4.710917 5.048231 3.453125 5.970535 2.173427 5.003103 3.916892 6.730175 1.095981 5.891000 3.435376 6.700557 2.181018 5.005153 6.357112 2.495699 4.616114 5.011848 7.576337 0.000000 5.571729 4.736603 3.449202 5.092160 3.916301 5.020656 2.175058 6.046084 3.438713 5.912052 1.095899 6.801995 2.179811 6.749857 5.568131 5.013300 4.613089 2.503578 6.443539 4.346887 6.210748 0.000000 5.124600 4.770079 5.916314 3.447072 7.205956 3.912553 6.005497 2.175431 8.346190 3.435615 7.333150 1.096062 8.406478 2.178214 5.251122 7.452850 5.008725 5.224329 2.508675 9.324186 4.345515 7.662968 0.000000 1.385455 2.483735 2.849716 3.215455 3.852170 4.444163 3.054549 3.410595 4.763938 5.501107 4.139894 4.704969 4.886203 5.615249 3.333454 4.266223 4.811403 2.920769 2.950044 5.672205 6.462131 4.723479 5.223202 0.000000 6.333447 5.465366 3.942026 6.294682 3.442860 6.194823 3.444062 7.507688 2.181685 7.319651 2.182596 8.459429 1.095699 8.384131 5.912641 4.347682 5.454610 4.348568 7.858262 2.514313 7.529166 2.513781 9.418925 5.853068 0.000000 6.571855 5.481681 6.281323 3.948495 7.468144 3.443895 6.213955 3.447498 8.430285 2.183433 7.342696 2.181808 8.380328 1.095770 5.884811 7.802848 4.345447 5.494448 4.353588 9.375561 2.516991 7.577153 2.514921 6.632251 9.294837 0.000000 C13H12S 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 0 188.20409999999993 AuxInfo=1/0/N:13,14,9,11,10,12,5,7,6,8,3,4,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:26SCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s3;s4;s5;s6;s7;s8;s9s11;s10s12;s2;s5;s6;s7;s8;s9;s10;s11;s12;s1;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0052258 0.4075847 0.3263525 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= 6328 NPrTT= 31704 LenC2= 5851 LenP2D= 19743. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 8.90D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 170 170 170 170 170 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -899.667633767010 -899.735404018237 -0.067770251227 -899.851370306086 -0.115966287849 -899.852390267430 -0.001019961344 -899.859804452647 -0.007414185217 -899.860323435188 -0.000518982541 -899.860338296991 -0.000014861802 -899.860348403029 -0.000010106038 -899.860282173864 0.000066229164 -899.860282343600 -0.000000169736 -899.860282316914 0.000000026686 -899.860282429477 -0.000000112563 -899.860282434838 -0.000000005361 -899.860282435081 -0.000000000243 -899.860282435105 -0.000000000024 -899.860282435105 0.000000000001 -899.860282435 16 8.960112455435e+02 -3.882249700128e+03 1.200388882059e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383355. IVT= 109702 IEndB= 109702 NGot= 939524096 MDV= 828729514 LenX= 828729514 LenY= 828699489 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= 14878 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= 939523660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113281418. 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= 14878 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= 7.79D-15 1.23D-09 XBig12= 3.32D+02 7.23D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.79D-15 1.23D-09 XBig12= 5.29D+01 1.15D+00. 78 vectors produced by pass 2 Test12= 7.79D-15 1.23D-09 XBig12= 3.60D-01 9.68D-02. 78 vectors produced by pass 3 Test12= 7.79D-15 1.23D-09 XBig12= 8.14D-05 7.75D-04. 55 vectors produced by pass 4 Test12= 7.79D-15 1.23D-09 XBig12= 4.06D-08 2.20D-05. 7 vectors produced by pass 5 Test12= 7.79D-15 1.23D-09 XBig12= 5.27D-12 1.67D-07. 3 vectors produced by pass 6 Test12= 7.79D-15 1.23D-09 XBig12= 1.25D-15 3.25D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 377 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 189.817 -8.867 144.928 -14.409 -1.983 109.437 325.394 -27.846 287.709 -42.794 -8.436 222.894 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1253S 2017-07-11T17:24:04.000+02:00 -88.07871 -9.95154 -9.92413 -9.92080 -9.91127 -9.91112 -9.91070 -9.91026 -9.90910 -9.90733 -9.90681 -9.90648 -9.90554 -9.90234 -7.68063 -5.70393 -5.69935 -5.68913 -0.79259 -0.77518 -0.73405 -0.67979 -0.67708 -0.67357 -0.66213 -0.59974 -0.55307 -0.54677 -0.53973 -0.51491 -0.46893 -0.45940 -0.42398 -0.41479 -0.40604 -0.39742 -0.38258 -0.37744 -0.37450 -0.37213 -0.35073 -0.33498 -0.32321 -0.31572 -0.30624 -0.30551 -0.29753 -0.28666 -0.23259 -0.23204 -0.22589 -0.21760 -0.20023 -0.05466 -0.04664 -0.04042 -0.03466 0.00619 0.02381 0.08540 0.09371 0.09532 0.10311 0.12777 0.12948 0.13235 0.13373 0.13958 0.14818 0.15406 0.15830 0.16499 0.18825 0.19361 0.20316 0.22099 0.23104 0.23836 0.24800 0.26153 0.26699 0.27085 0.28580 0.28877 0.30131 0.31193 0.31974 0.33345 0.33786 0.34223 0.35344 0.35637 0.36480 0.36504 0.36954 0.37191 0.38154 0.39626 0.39974 0.40539 0.41215 0.41961 0.42916 0.43235 0.43968 0.44577 0.45438 0.46423 0.47598 0.48615 0.50674 0.52343 0.53996 0.54424 0.56367 0.59266 0.60299 0.60823 0.61941 0.62361 0.63041 0.64280 0.65717 0.66575 0.70176 0.71294 0.72990 0.76869 0.81620 0.84757 0.87693 0.89837 0.90919 0.91543 0.92605 0.93499 0.97854 0.98105 1.01223 1.02844 1.03350 1.04820 1.07040 1.12447 1.13480 1.16779 1.18625 1.24719 1.27153 1.32751 1.34753 1.35898 1.48956 1.50073 5.15870 5.16517 5.17142 7.41815 22.28255 22.37272 22.53228 22.54945 22.55369 22.55938 22.62856 22.64181 22.67292 22.68090 22.69994 22.77201 22.77593 191.65312 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 C C C C C C C C C C C C C H H H H H H H H H H H H -0.020700 -0.840690 0.531030 0.520757 -0.420265 -0.369084 -0.355502 -0.423257 -0.223973 -0.232789 -0.230398 -0.224289 -0.245611 -0.248877 0.294593 0.235595 0.251756 0.255783 0.266845 0.228009 0.227058 0.227786 0.225729 0.111241 0.230299 0.228956 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 S C C C C C C C C C C C C C 0.090541 -0.546098 0.531030 0.520757 -0.184670 -0.117328 -0.099719 -0.156412 0.004036 -0.005731 -0.002613 0.001440 -0.015312 -0.019921 0.00000 1.44239615e-01 -6.67639388e-01 1.39998192e-01 1.89816932e+02 -8.86706993e+00 1.44927617e+02 -1.44094297e+01 -1.98256629e+00 1.09437181e+02 -7.6497 -2.9521 -0.0023 -0.0017 -0.0002 9.0587 22.9733 46.8520 74.8803 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 22.0099 46.8180 74.8729 112.2659 164.5688 189.2834 222.8851 255.4104 292.0535 327.9664 402.1787 406.4782 450.5568 499.3523 574.3284 607.0512 615.6984 623.8330 651.1185 702.6009 707.1311 751.1701 765.3954 814.3398 843.0774 853.0361 861.6245 883.7171 929.1596 939.2823 978.7311 985.3139 989.7517 990.5752 996.2043 1000.1970 1026.0809 1029.3566 1081.6270 1084.8990 1171.2764 1172.6955 1176.2635 1188.8850 1191.7410 1206.9717 1224.8225 1261.3169 1314.6039 1331.7665 1376.6380 1383.6040 1431.0914 1442.1499 1478.5387 1481.8312 1587.2105 1592.8397 1609.8279 1611.6419 2436.3435 3015.1277 3119.4928 3121.0089 3122.9006 3128.1223 3136.0399 3140.4354 3147.0319 3149.0357 3163.2498 3164.2614 4.1039 3.9767 4.6206 5.0084 1.6618 2.4011 3.5030 4.6185 5.8335 6.0858 2.8142 2.8732 3.5815 3.6575 5.3573 3.9758 6.2357 4.4350 4.2175 1.7614 1.9322 1.9510 1.5623 3.4125 4.1370 1.2620 1.2465 1.4658 1.4949 1.4970 1.4169 1.4562 5.2474 5.2262 1.3151 1.3170 2.2587 2.1757 1.6082 1.5819 1.1470 1.0590 2.4411 1.1118 1.1495 1.5550 1.3285 1.7299 1.3388 1.2765 7.2326 8.0894 2.2268 2.1969 2.2301 2.2812 6.0257 6.1469 6.0589 6.1075 1.0382 1.0839 1.0865 1.0847 1.0869 1.0875 1.0914 1.0923 1.0961 1.0955 1.1015 1.1015 0.0012 0.0051 0.0153 0.0372 0.0265 0.0507 0.1025 0.1775 0.2932 0.3857 0.2682 0.2797 0.4284 0.5373 1.0412 0.8632 1.3927 1.0169 1.0535 0.5123 0.5692 0.6486 0.5392 1.3333 1.7325 0.5411 0.5452 0.6744 0.7604 0.7782 0.7997 0.8329 3.0287 3.0214 0.7690 0.7762 1.4011 1.3583 1.1085 1.0970 0.9271 0.8581 1.9899 0.9259 0.9619 1.3347 1.1743 1.6215 1.3632 1.3339 8.0758 9.1241 2.6870 2.6920 2.8724 2.9513 8.9439 9.1886 9.2512 9.3465 3.6310 5.8054 6.2294 6.2252 6.2451 6.2699 6.3240 6.3472 6.3958 6.4003 6.4940 6.4979 0.1906 0.1799 0.2709 0.2508 7.9852 15.3304 4.6875 4.3194 0.2343 0.3290 0.2331 0.0468 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