Gaussian 09 GINC-KIMIK2032 CBGUSER 000190174 EM64L-G09RevD.01 23-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 242.64176099999992 0 1 AuxInfo=1/0/N:10,11,8,9,12,13,6,7,1,5,4,2,3/E:(1,2)(3,4)(5,6)(7,8)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.4/rA:19ClSSP4O1C3C3C3C3C3C3C3C3HHHHHH/rB:;;s1;s4;s2s4;s3s4;s6;s7;s8;s9;s2s10;s3s11;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16143.inp" -scrdir="/scratch/" chk=000190174.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000190174 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 32 32 31 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 31.9720718 31.9720718 30.9737634 15.9949146 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 3 0 0 1 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 3 4 4 4 6 7 8 8 9 9 10 10 11 11 12 13 4 6 12 7 13 5 6 7 8 9 10 14 11 15 12 16 13 17 18 19 2.0343 1.7243 1.7306 1.7241 1.7305 1.4896 1.8294 1.8294 1.3677 1.3677 1.4429 1.0901 1.4428 1.09 1.3643 1.0821 1.3644 1.0821 1.0777 1.0777 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 1 1 1 5 5 6 2 2 4 3 3 4 6 6 10 7 7 11 8 8 12 9 9 13 2 2 10 3 3 11 2 3 4 4 4 4 4 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 12 13 5 6 7 6 7 7 4 8 8 4 9 9 10 14 14 11 15 15 12 16 16 13 17 17 10 18 18 11 19 19 93.3422 93.3448 111.0829 102.5647 102.551 114.7144 114.713 109.8534 131.0518 110.2867 118.6585 131.0711 110.2888 118.6369 113.0759 125.871 121.0529 113.0726 125.8708 121.0565 113.0527 121.8273 125.12 113.0521 121.8323 125.1156 110.2425 121.4813 128.2761 110.2416 121.4872 128.2711 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 6 6 13 13 7 7 1 1 5 5 7 7 1 1 5 5 6 6 2 2 4 4 3 3 4 4 6 6 14 14 7 7 15 15 8 8 16 16 9 9 17 17 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 6 6 12 12 7 7 13 13 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 4 8 10 18 4 9 11 19 2 8 2 8 2 8 3 9 3 9 3 9 10 14 10 14 11 15 11 15 12 16 12 16 13 17 13 17 2 18 2 18 3 19 3 19 -179.365 -0.019 0.006 179.956 179.3446 0.0188 -0.0058 -179.9542 67.3585 -111.9423 -172.0916 8.6075 -41.1342 139.5649 -67.5137 111.7657 171.9463 -8.7742 40.9881 -139.7324 0.0269 179.8744 179.4648 -0.6877 -0.0266 -179.8621 -179.4475 0.717 -0.0232 -179.9893 -179.8791 0.1549 0.0231 179.9893 179.8675 -0.1662 0.0082 -179.9375 179.9729 0.0272 -0.0082 179.9357 -179.9732 -0.0293 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 106 114 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 19 19 19 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= 5671 NPrTT= 26852 LenC2= 4967 LenP2D= 15261. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.53D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00327 0.00737 0.01381 0.01408 0.01730 0.01873 0.01875 0.02032 0.02065 0.02139 0.02197 0.02274 0.02276 0.04363 0.06366 0.08770 0.12931 0.15005 0.15849 0.15999 0.16000 0.16000 0.16008 0.16233 0.20682 0.22125 0.22293 0.23777 0.23899 0.23929 0.24879 0.25001 0.25321 0.26616 0.30930 0.31660 0.31823 0.32303 0.34807 0.34810 0.35745 0.35786 0.36268 0.36440 0.38266 0.40044 0.48119 0.48152 0.51281 0.55585 0.72481 RFO step: Lambda=-3.80269924D-07. 1 2 3 0.00270493 0.00000460 0.00000000 0.00000344 0.00000038 0.00000038 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 4.35107 3.39932 3.38348 3.39934 3.38353 3.02390 3.44546 3.44557 2.62901 2.62887 2.72039 2.06448 2.72053 2.06450 2.62167 2.06348 2.62164 2.06348 2.05794 2.05792 1.56514 1.56508 2.01872 1.76761 1.76760 1.96683 1.96823 1.95755 2.18577 1.95268 2.14469 2.18495 1.95280 2.14540 1.97247 2.13373 2.17699 1.97238 2.13429 2.17652 1.97635 2.15627 2.15056 1.97638 2.15606 2.15074 1.95802 2.07148 2.25367 1.95802 2.07148 2.25366 3.13706 -0.01388 0.01112 -3.13655 -3.13599 0.01393 -0.01112 3.13675 0.90642 -2.22485 3.07407 -0.05720 -0.96540 2.18652 -0.89145 2.24093 -3.05984 0.07255 0.98037 -2.17043 0.01339 -3.12525 -3.13729 0.00726 -0.01347 3.12591 3.13623 -0.00758 -0.00494 3.13820 3.13361 -0.00644 0.00503 -3.13845 -3.13429 0.00542 -0.00587 -3.14060 3.13417 -0.00055 0.00583 3.14032 -3.13388 0.00060 -0.00027 0.00004 0.00010 0.00003 0.00010 0.00014 0.00000 0.00000 0.00001 0.00001 -0.00004 0.00001 -0.00004 0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00005 -0.00005 0.00004 0.00001 0.00000 -0.00003 0.00000 -0.00002 -0.00002 0.00003 -0.00001 -0.00001 0.00003 -0.00002 0.00000 -0.00005 0.00005 0.00000 -0.00004 0.00005 0.00001 0.00002 -0.00004 0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00004 0.00002 -0.00001 -0.00002 0.00003 0.00004 -0.00002 -0.00001 0.00004 0.00005 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00084 -0.00010 0.00001 -0.00010 0.00001 -0.00039 0.00042 0.00040 0.00009 0.00008 0.00014 -0.00001 0.00015 -0.00001 0.00013 0.00003 0.00013 0.00003 0.00007 0.00007 0.00005 0.00004 0.00056 0.00008 0.00008 -0.00018 -0.00015 -0.00033 0.00015 0.00005 -0.00020 0.00016 0.00006 -0.00022 -0.00007 -0.00002 0.00009 -0.00007 -0.00001 0.00008 -0.00001 0.00004 -0.00004 -0.00001 0.00004 -0.00003 -0.00003 0.00016 -0.00013 -0.00003 0.00016 -0.00014 -0.00013 0.00004 -0.00010 -0.00006 0.00019 -0.00005 0.00014 0.00008 0.00009 -0.00010 0.00072 0.00052 0.00007 -0.00012 0.00086 0.00113 0.00021 0.00048 0.00088 0.00114 0.00003 -0.00013 0.00020 0.00004 -0.00005 0.00004 -0.00028 -0.00019 -0.00011 -0.00004 0.00005 0.00012 0.00016 0.00005 0.00007 -0.00004 0.00014 0.00009 0.00007 0.00002 -0.00020 -0.00013 -0.00009 -0.00002 -0.00072 0.00005 0.00024 0.00003 0.00024 0.00013 -0.00008 -0.00007 -0.00002 -0.00001 -0.00018 0.00002 -0.00018 0.00002 -0.00008 0.00001 -0.00008 0.00001 -0.00004 -0.00004 -0.00019 -0.00021 0.00057 0.00007 0.00000 -0.00028 -0.00013 -0.00016 -0.00014 0.00013 0.00001 -0.00014 0.00015 -0.00001 -0.00002 -0.00021 0.00023 -0.00003 -0.00017 0.00020 0.00001 0.00014 -0.00015 0.00000 0.00014 -0.00013 0.00008 -0.00007 -0.00001 0.00009 -0.00007 -0.00002 -0.00005 0.00060 -0.00016 -0.00011 0.00040 0.00002 -0.00066 -0.00008 -0.00036 -0.00108 0.00022 -0.00050 -0.00034 -0.00106 0.00339 0.00381 0.00277 0.00320 0.00342 0.00384 -0.00090 -0.00022 -0.00026 0.00042 0.00060 -0.00019 0.00023 -0.00056 0.00079 0.00041 0.00009 -0.00028 -0.00113 -0.00043 -0.00031 0.00038 -0.00031 -0.00037 0.00006 0.00001 0.00113 0.00047 0.00044 -0.00022 -0.00156 -0.00005 0.00024 -0.00008 0.00025 -0.00025 0.00034 0.00034 0.00006 0.00007 -0.00004 0.00001 -0.00003 0.00000 0.00005 0.00004 0.00005 0.00004 0.00003 0.00003 -0.00014 -0.00016 0.00113 0.00015 0.00008 -0.00047 -0.00028 -0.00049 0.00001 0.00019 -0.00019 0.00002 0.00021 -0.00023 -0.00009 -0.00024 0.00032 -0.00010 -0.00018 0.00028 0.00000 0.00018 -0.00018 -0.00001 0.00018 -0.00016 0.00005 0.00009 -0.00014 0.00007 0.00009 -0.00016 -0.00018 0.00064 -0.00027 -0.00017 0.00059 -0.00003 -0.00051 0.00001 -0.00027 -0.00119 0.00094 0.00003 -0.00027 -0.00119 0.00425 0.00494 0.00298 0.00368 0.00429 0.00498 -0.00086 -0.00034 -0.00006 0.00046 0.00055 -0.00015 -0.00005 -0.00076 0.00067 0.00037 0.00014 -0.00016 -0.00097 -0.00038 -0.00025 0.00034 -0.00017 -0.00027 0.00013 0.00003 0.00093 0.00034 0.00035 -0.00024 4.34951 3.39927 3.38372 3.39926 3.38377 3.02365 3.44579 3.44591 2.62908 2.62894 2.72036 2.06449 2.72049 2.06451 2.62173 2.06352 2.62168 2.06352 2.05796 2.05795 1.56500 1.56492 2.01985 1.76776 1.76768 1.96636 1.96795 1.95706 2.18578 1.95287 2.14450 2.18498 1.95301 2.14517 1.97238 2.13349 2.17731 1.97228 2.13411 2.17679 1.97635 2.15646 2.15037 1.97636 2.15624 2.15058 1.95807 2.07157 2.25353 1.95809 2.07157 2.25350 3.13687 -0.01324 0.01086 -3.13672 -3.13540 0.01390 -0.01164 3.13676 0.90615 -2.22604 3.07501 -0.05718 -0.96567 2.18533 -0.88720 2.24588 -3.05685 0.07623 0.98466 -2.16544 0.01252 -3.12559 -3.13735 0.00772 -0.01292 3.12576 3.13618 -0.00834 -0.00427 3.13857 3.13375 -0.00660 0.00406 -3.13883 -3.13453 0.00576 -0.00604 -3.14087 3.13431 -0.00053 0.00676 3.14066 -3.13354 0.00036 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000273 0.000041 0.009060 0.002706 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.833398e-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 1 2 2 3 3 4 4 4 6 7 8 8 9 9 10 10 11 11 12 13 4 6 12 7 13 5 6 7 8 9 10 14 11 15 12 16 13 17 18 19 2.3025 1.7988 1.7905 1.7989 1.7905 1.6002 1.8233 1.8233 1.3912 1.3911 1.4396 1.0925 1.4396 1.0925 1.3873 1.0919 1.3873 1.0919 1.089 1.089 -DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 7 1 1 1 5 5 6 2 2 4 3 3 4 6 6 10 7 7 11 8 8 12 9 9 13 2 2 10 3 3 11 2 3 4 4 4 4 4 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 12 13 5 6 7 6 7 7 4 8 8 4 9 9 10 14 14 11 15 15 12 16 16 13 17 17 10 18 18 11 19 19 89.6757 89.6723 115.6642 101.2768 101.276 112.6909 112.7715 112.1593 125.2356 111.8805 122.8817 125.1886 111.8873 122.9222 113.0141 122.2535 124.7322 113.0089 122.2857 124.7053 113.2367 123.5454 123.2179 113.2381 123.5333 123.2285 112.1861 118.6873 129.1255 112.1863 118.6872 129.1253 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 12 12 6 6 13 13 7 7 1 1 5 5 7 7 1 1 5 5 6 6 2 2 4 4 3 3 4 4 6 6 14 14 7 7 15 15 8 8 16 16 9 9 17 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 6 6 12 12 7 7 13 13 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 4 8 10 18 4 9 11 19 2 8 2 8 2 8 3 9 3 9 3 9 10 14 10 14 11 15 11 15 12 16 12 16 13 17 13 17 2 18 2 18 3 19 3 179.7401 -0.7952 0.6372 -179.7108 -179.679 0.7982 -0.6373 179.7227 51.9338 -127.4747 176.1311 -3.2774 -55.3133 125.2782 -51.0765 128.396 -175.3157 4.1568 56.1711 -124.3563 0.7669 -179.0636 -179.7537 0.4158 -0.7718 179.1012 179.6927 -0.4342 -0.2832 179.8056 179.5424 -0.3688 0.288 -179.82 -179.5814 0.3106 -0.3366 -179.9431 179.5749 -0.0316 0.3341 179.927 -179.5584 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 242.64176099999992 AuxInfo=1/0/N:10,11,8,9,12,13,6,7,1,5,4,2,3/E:(1,2)(3,4)(5,6)(7,8)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.4/rA:19ClSSP4O1C3C3C3C3C3C3C3C3HHHHHH/rB:;;s1;s4;s2s4;s3s4;s6;s7;s8;s9;s2s10;s3s11;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.903245 0.000000 3.904759 3.721761 0.000000 2.034309 3.234696 3.234815 0.000000 2.921900 4.456127 4.455958 1.489613 0.000000 3.017358 1.724276 3.757006 1.829432 2.800806 0.000000 3.017073 3.757676 1.724132 1.829434 2.800786 2.994479 0.000000 3.966910 2.545381 5.051802 2.759944 3.117793 1.367677 4.146810 0.000000 3.964743 5.053753 2.545338 2.759697 3.117557 4.147619 1.367740 5.119009 0.000000 5.063219 2.547593 5.818488 4.062028 4.557696 2.345061 5.246259 1.442861 6.304014 0.000000 5.061428 5.820725 2.547555 4.061820 4.557364 5.246972 2.345031 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-0.00871 0.95987 -0.48250 0.02852 -0.32120 0.11797 -0.20105 -0.54426 -0.19721 -0.15739 0.01940 -0.28112 -2.08959 -2.12919 -2.35546 -2.34133 -1.39980 1.36479 0.04039 0.11130 0.08283 -0.02799 -0.03955 0.03876 0.02497 0.06326 0.16793 -0.16419 -0.00296 -0.01661 -0.04791 -0.10612 -0.11311 -0.15315 0.00797 -0.00570 0.01483 -0.06735 -0.06347 -0.00137 0.00103 0.01786 0.01711 0.00276 -0.02325 -0.02464 -0.03081 0.00143 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74385 1.22400 0.97415 1.01227 1.08049 0.92828 1.80174 1.79491 1.79226 0.22728 0.22801 0.22768 0.91197 0.82318 0.79369 0.95177 0.81157 0.77273 0.74103 1.22736 0.97746 1.00717 1.09647 0.84137 1.79572 1.79988 1.80191 0.21025 0.20999 0.20939 0.67805 0.72735 0.75715 0.40967 0.56925 0.58995 0.74103 1.22736 0.97745 1.00718 1.09647 0.84143 1.79586 1.79994 1.80171 0.21017 0.20998 0.20948 0.68058 0.72813 0.75391 0.40677 0.57104 0.59086 0.74221 1.22735 0.95357 1.02682 0.99122 0.54066 1.83256 1.83171 1.83204 0.16408 0.16396 0.16409 0.61426 0.60006 0.58570 0.39511 0.24336 0.23113 1.13255 0.85911 0.95894 1.00233 1.20607 1.13380 1.04530 0.46565 0.42281 0.34119 1.17425 0.81407 0.73092 0.72989 0.92299 0.86648 0.87930 0.08201 0.12947 0.16514 1.17425 0.81407 0.73092 0.72995 0.92760 0.86645 0.87478 0.07063 0.13052 0.17535 1.17440 0.81412 0.75976 0.48087 0.86632 0.85122 0.89680 -0.03462 0.17890 0.15492 1.17440 0.81412 0.75975 0.48087 0.87102 0.85121 0.89213 -0.05127 0.17955 0.17080 1.17438 0.81421 0.75957 0.43677 0.91441 0.83546 0.87772 0.14568 0.09143 0.08003 1.17438 0.81421 0.75957 0.43679 0.92351 0.83530 0.86879 0.14937 0.09162 0.07617 1.17436 0.81416 0.76273 0.61425 0.85077 0.89948 0.89301 0.12416 0.24401 0.14559 1.17436 0.81416 0.76273 0.61421 0.84573 0.89934 0.89822 0.10622 0.24394 0.16367 0.50814 0.19380 0.50814 0.19379 0.51456 0.22524 0.51456 0.22524 0.50912 0.20662 0.50912 0.20662 0.0176 4.0328 -0.6655 4.0873 -79.7929 -109.3746 -107.2688 0.0498 1.2331 -1.3131 19.0192 -10.5625 -8.4567 0.0498 1.2331 -1.3131 2.1320 16.8379 33.1744 3.2539 39.8670 28.9416 3.9776 9.6759 -4.1965 1.4844 -2667.0899 -1138.5980 -681.2217 -0.5546 -43.4610 -6.3274 79.4763 -46.8733 95.6168 -630.0555 -574.6668 -310.4420 -36.0319 -14.3734 -8.3892 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.64176099999992 AuxInfo=1/0/N:10,11,8,9,12,13,6,7,5,4,2,3;1/E:(1,2)(3,4)(5,6)(7,8)(11,12);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1;/rA:19Cl0SSPO1C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s4;s2s4;s3s4;s6;s7;s8;s9;s2s10;s3s11;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.759153 0.000000 3.747786 3.824116 0.000000 2.302485 3.216293 3.215673 0.000000 3.324666 4.556937 4.557140 1.600179 0.000000 3.204301 1.798842 3.851542 1.823257 2.852328 0.000000 3.204328 3.844529 1.798851 1.823319 2.853709 3.025981 0.000000 4.341371 2.652656 5.131204 2.830892 3.211525 1.391214 4.142946 0.000000 4.349290 5.115764 2.652708 2.831415 3.214941 4.136960 1.391136 5.024467 0.000000 5.317640 2.646960 5.890245 4.101709 4.647911 2.360894 5.237167 1.439571 6.188566 0.000000 5.322862 5.873342 2.646970 4.102015 4.651135 5.232819 2.360818 6.192465 1.439641 7.214706 0.000000 5.181852 1.790459 5.441196 4.338791 5.289484 2.530833 5.219487 2.360705 6.333399 1.387330 7.179887 0.000000 5.179580 5.429679 1.790485 4.338657 5.291453 5.220119 2.530782 6.343927 2.360767 7.188908 1.387310 6.887474 0.000000 4.719531 3.703786 5.706190 3.025667 2.822149 2.179722 4.429985 1.092476 5.084564 2.248984 6.363288 3.395418 6.737716 0.000000 4.733662 5.688649 3.703982 3.027133 2.827465 4.420491 2.179991 5.078090 1.092488 6.351845 2.248788 6.721166 3.395346 4.901315 0.000000 6.308708 3.700858 6.935944 5.047491 5.370764 3.389767 6.216878 2.236515 7.072628 1.091945 8.116745 2.185592 8.161674 2.665441 7.138442 0.000000 6.316720 6.915844 3.700916 5.047861 5.374493 6.210437 3.389632 7.074088 2.236457 8.113143 1.091947 8.148304 2.185683 7.148565 2.664902 8.962250 0.000000 6.041828 2.502727 6.142346 5.374555 6.375392 3.590164 6.141936 3.417781 7.269288 2.239944 8.009887 1.089012 7.597328 4.413203 7.718248 2.673596 8.976631 0.000000 6.037566 6.131505 2.502744 5.374320 6.377224 6.143714 3.590111 7.282001 3.417835 8.021867 2.239916 7.599579 1.089004 7.737160 4.413071 8.993742 2.673736 8.210640 0.000000 0.7178639 0.3573187 0.3288137 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= 164 164 164 164 164 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 5671 NPrTT= 26852 LenC2= 4969 LenP2D= 15155. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.93D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 164 164 164 164 164 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1979.60140173035 -1978.68949304379 0.911908686553 -1979.84404197551 -1.154548931717 -1980.07772583496 -0.233683859454 -1980.15211834728 -0.074392512314 -1980.18423737435 -0.032119027067 -1980.18903539880 -0.004798024455 -1980.18934430199 -0.000308903185 -1980.18939519142 -0.000050889430 -1980.18942207682 -0.000026885402 -1980.18942351963 -0.000001442809 -1980.18955312387 -0.000129604246 -1980.18955338479 -0.000000260921 -1980.18955331604 0.000000068757 -1980.18955339647 -0.000000080428 -1980.18955339956 -0.000000003094 -1980.18955339984 -0.000000000276 -1980.18955339989 -0.000000000053 -1980.18955339987 0.000000000020 -1980.18955340 19 1.975294636314e+03 -7.122848140196e+03 1.949828692275e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699029. IVT= 111504 IEndB= 111504 NGot= 939524096 MDV= 823504668 LenX= 823504668 LenY= 823473951 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.91122582e-03 1.58661044e+00 -2.61839650e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 17 16 16 15 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.002870919 -0.048680656 -0.062758352 -0.026719986 0.021559337 -0.048028092 0.030817821 0.021866821 -0.045447537 0.002106178 0.100507335 -0.053744233 -0.004316770 -0.052328073 0.101306150 -0.012370891 -0.016708582 0.017118952 0.010889663 -0.016736443 0.018256935 0.026631306 -0.000190857 0.020427442 -0.028258552 -0.000399352 0.017896914 0.000894102 -0.015316023 0.020266775 -0.002613559 -0.015323556 0.020054833 0.013071390 0.006529900 0.000673446 -0.013208558 0.006427834 -0.000475317 -0.004992206 -0.002359484 -0.000088480 0.004964359 -0.002339268 0.000341916 0.006324256 0.001581392 0.002392622 -0.006512012 0.001532034 0.001823526 0.002358736 0.005190800 -0.004919987 -0.001936198 0.005186841 -0.005097515 0.101306150 0.028098521 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1980.23262738703 -1980.23267648679 -0.000049099765 -1980.23264261905 0.000033867746 -1980.23268441197 -0.000041792925 -1980.23268648486 -0.000002072887 -1980.23268661208 -0.000000127219 -1980.23268664890 -0.000000036820 -1980.23268665058 -0.000000001680 -1980.23268665067 -0.000000000091 -1980.23268665071 -0.000000000044 -1980.23268665071 0.000000000002 -1980.23268665 11 1.973938865666e+03 -7.060307799133e+03 1.919568513576e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699029. IVT= 111504 IEndB= 111504 NGot= 939524096 MDV= 823504668 LenX= 823504668 LenY= 823473951 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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1.33704 0.20534 -1.50225 0.27841 -0.26754 -0.24505 -0.76936 -0.43022 0.36075 -0.17237 -0.05357 0.83196 -0.18604 0.44352 -0.37827 0.21952 -0.18793 -0.45076 -0.11368 0.05370 -0.19344 -0.21358 2.01629 -2.07026 -2.25771 2.25411 -1.48784 1.35414 0.21535 0.10686 -0.09365 -0.01928 0.05239 0.03297 0.02891 -0.06613 0.19335 -0.18617 0.01362 -0.00350 -0.02089 -0.08927 -0.12499 -0.11630 -0.00526 -0.00857 -0.01394 -0.04777 0.05322 -0.01171 0.00145 0.03541 -0.02631 -0.00059 -0.01885 -0.02559 -0.02422 -0.00077 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74386 1.22400 0.97429 1.01296 1.08102 0.93198 1.80159 1.79689 1.78807 0.22808 0.22890 0.22971 0.90080 0.83530 0.71906 0.99595 0.92401 0.76564 0.74108 1.22729 0.97849 1.00669 1.10312 0.85347 1.79557 1.79977 1.79940 0.21058 0.21022 0.20994 0.67108 0.72154 0.72206 0.46314 0.60305 0.55902 0.74108 1.22728 0.97850 1.00669 1.10317 0.85346 1.79558 1.79995 1.79921 0.21053 0.21020 0.21002 0.67187 0.72376 0.71900 0.45864 0.60880 0.55721 0.74225 1.22729 0.95467 1.02659 0.99503 0.59156 1.83186 1.83034 1.82878 0.16440 0.16520 0.16554 0.59970 0.56880 0.54090 0.27417 0.26091 0.32185 1.13275 0.85901 0.97125 1.00980 1.23734 1.09351 0.96767 0.49962 0.43198 0.36957 1.17439 0.81407 0.73277 0.74652 0.90127 0.84835 0.85551 0.10084 0.18831 0.14144 1.17439 0.81407 0.73273 0.74629 0.90575 0.84940 0.85010 0.08886 0.19189 0.14982 1.17444 0.81413 0.76290 0.49006 0.85054 0.83547 0.90952 -0.00994 0.15841 0.13074 1.17444 0.81413 0.76290 0.49008 0.85380 0.83279 0.90892 -0.02531 0.15915 0.14574 1.17441 0.81425 0.76061 0.44744 0.89711 0.82858 0.88567 0.13621 0.11623 0.05365 1.17441 0.81425 0.76061 0.44737 0.90537 0.82740 0.87856 0.13896 0.12030 0.04686 1.17447 0.81417 0.76188 0.63603 0.83053 0.87260 0.88187 0.15746 0.25196 0.11457 1.17447 0.81417 0.76186 0.63612 0.82443 0.87026 0.89034 0.14099 0.25335 0.12965 0.50556 0.19849 0.50559 0.19866 0.50917 0.23352 0.50917 0.23351 0.50550 0.22065 0.50550 0.22065 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl S S P O C C C C C C C C H H H H H H -0.182100 0.324466 0.325053 0.910163 -0.572492 -0.503471 -0.503289 -0.116270 -0.116643 -0.114160 -0.114101 -0.495523 -0.495649 0.295950 0.295748 0.257308 0.257319 0.273843 0.273849 0.00000 -1.66831414e-02 2.12977961e+00 2.18544526e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0424 5.4134 0.5555 5.4420 -79.2886 -112.9203 -105.6166 0.0331 1.1944 -2.6584 19.9866 -13.6452 -6.3414 0.0331 1.1944 -2.6584 0.7251 44.8926 74.9191 3.1534 56.0711 41.9402 3.0082 21.5565 8.5211 1.5726 -2665.0100 -1150.2796 -857.8623 -2.9265 -43.8485 -4.0430 19.1582 -43.6311 23.7762 -619.9138 -583.7334 -347.2073 -41.7649 -13.3649 -6.7745 0 -1980.2326867 5.562E-9 8.756E-5 14.8595168,-10.1448505,-4.7146663,0.0246309,0.8879732,-1.9764826 C01 [X(C8H6Cl1O1P1S2)] -0.0166831 2.1297796 0.2185445 @ -0.000010249 0.000156544 0.000227801 -0.000109909 0.000021895 -0.000097253 0.000097260 -0.000015836 -0.000103631 0.000014142 -0.000146301 -0.000427282 -0.000001774 -0.000036674 0.000148434 0.000029334 -0.000040851 0.000061927 -0.000034004 -0.000028681 0.000028037 0.000065622 0.000081609 0.000037647 -0.000044084 0.000105174 0.000057876 -0.000066115 -0.000050239 -0.000013884 0.000056005 -0.000060960 -0.000012074 0.000106842 0.000001726 0.000067761 -0.000098901 0.000018414 0.000079157 -0.000040313 -0.000017854 -0.000011492 0.000036666 -0.000021410 -0.000006104 0.000018917 0.000022375 -0.000019562 -0.000016901 0.000018493 -0.000013722 -0.000007193 -0.000002930 -0.000005695 0.000004655 -0.000004494 0.000002058 242.64176099999992 AuxInfo=1/0/N:10,11,8,9,12,13,6,7,5,4,2,3;1/E:(1,2)(3,4)(5,6)(7,8)(11,12);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1;/rA:19Cl0SSPO1C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s4;s2s4;s3s4;s6;s7;s8;s9;s2s10;s3s11;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000190174 EM64L-G09RevD.01 23-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C8H6ClOPS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 242.64176099999992 0 1 AuxInfo=1/0/N:10,11,8,9,12,13,6,7,5,4,2,3;1/E:(1,2)(3,4)(5,6)(7,8)(11,12);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1;/rA:19Cl0SSPO1C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s4;s2s4;s3s4;s6;s7;s8;s9;s2s10;s3s11;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16625.inp" -scrdir="/scratch/" chk=000190174-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 000190174 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 32 32 31 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 31.9720718 31.9720718 30.9737634 15.9949146 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 3 0 0 1 0 0 0 0 0 0 0 0 0 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 (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| 0.000482 0.000095 0.027791 0.010184 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.783644e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1186.5677282804 174 384 174 63 63 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.64176099999992 AuxInfo=1/0/N:10,11,8,9,12,13,6,7,5,4,2,3;1/E:(1,2)(3,4)(5,6)(7,8)(11,12);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1;/rA:19Cl0SSPO1C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s4;s2s4;s3s4;s6;s7;s8;s9;s2s10;s3s11;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.759153 0.000000 3.747786 3.824116 0.000000 2.302485 3.216294 3.215673 0.000000 3.324666 4.556937 4.557140 1.600180 0.000000 3.204301 1.798843 3.851542 1.823258 2.852328 0.000000 3.204328 3.844530 1.798851 1.823319 2.853709 3.025981 0.000000 4.341371 2.652657 5.131204 2.830892 3.211524 1.391214 4.142946 0.000000 4.349289 5.115765 2.652708 2.831415 3.214940 4.136961 1.391135 5.024467 0.000000 5.317640 2.646959 5.890244 4.101708 4.647910 2.360893 5.237167 1.439571 6.188565 0.000000 5.322863 5.873343 2.646970 4.102014 4.651135 5.232820 2.360818 6.192465 1.439641 7.214706 0.000000 5.181852 1.790459 5.441196 4.338791 5.289484 2.530833 5.219487 2.360705 6.333399 1.387329 7.179887 0.000000 5.179580 5.429679 1.790486 4.338657 5.291452 5.220120 2.530782 6.343927 2.360766 7.188907 1.387310 6.887474 0.000000 4.719532 3.703787 5.706190 3.025668 2.822148 2.179722 4.429985 1.092477 5.084564 2.248984 6.363289 3.395418 6.737716 0.000000 4.733662 5.688650 3.703982 3.027133 2.827465 4.420491 2.179991 5.078090 1.092488 6.351845 2.248788 6.721166 3.395345 4.901315 0.000000 6.308708 3.700858 6.935944 5.047491 5.370763 3.389767 6.216878 2.236516 7.072628 1.091946 8.116745 2.185592 8.161674 2.665441 7.138442 0.000000 6.316720 6.915845 3.700916 5.047861 5.374493 6.210437 3.389632 7.074088 2.236458 8.113143 1.091947 8.148304 2.185683 7.148565 2.664902 8.962250 0.000000 6.041827 2.502727 6.142345 5.374555 6.375392 3.590164 6.141937 3.417781 7.269288 2.239944 8.009887 1.089012 7.597328 4.413203 7.718248 2.673596 8.976631 0.000000 6.037567 6.131505 2.502744 5.374320 6.377224 6.143715 3.590110 7.282001 3.417835 8.021867 2.239916 7.599579 1.089004 7.737161 4.413071 8.993742 2.673735 8.210640 0.000000 C8H6ClOPS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.64176099999992 AuxInfo=1/0/N:10,11,8,9,12,13,6,7,5,4,2,3;1/E:(1,2)(3,4)(5,6)(7,8)(11,12);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1;/rA:19Cl0SSPO1C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s4;s2s4;s3s4;s6;s7;s8;s9;s2s10;s3s11;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;; 0.7178639 0.3573187 0.3288137 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= 5671 NPrTT= 26852 LenC2= 4969 LenP2D= 15155. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.93D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 164 164 164 164 164 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1979.64462937560 -1978.46422046756 1.180408908033 -1979.76250340285 -1.298282935286 -1979.79611340814 -0.033610005287 -1980.18392015970 -0.387806751562 -1980.20249505555 -0.018574895847 -1980.22933483486 -0.026839779310 -1980.23202658843 -0.002691753571 -1980.23241819981 -0.000391611383 -1980.23249725945 -0.000079059643 -1980.23249812634 -0.000000866885 -1980.23269620303 -0.000198076688 -1980.23269635439 -0.000000151366 -1980.23269609979 0.000000254604 -1980.23269640602 -0.000000306229 -1980.23269644119 -0.000000035177 -1980.23269644211 -0.000000000912 -1980.23269644227 -0.000000000167 -1980.23269644228 -0.000000000004 -1980.23269644223 0.000000000043 -1980.23269644 20 1.973939029109e+03 -7.060308179393e+03 1.919568725560e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699309. IVT= 111784 IEndB= 111784 NGot= 939524096 MDV= 823504388 LenX= 823504388 LenY= 823473671 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= 15225 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118593509. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 1.17D-14 1.67D-09 XBig12= 4.02D+02 1.27D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.17D-14 1.67D-09 XBig12= 9.63D+01 1.78D+00. 57 vectors produced by pass 2 Test12= 1.17D-14 1.67D-09 XBig12= 1.38D+00 3.15D-01. 57 vectors produced by pass 3 Test12= 1.17D-14 1.67D-09 XBig12= 3.05D-03 7.53D-03. 53 vectors produced by pass 4 Test12= 1.17D-14 1.67D-09 XBig12= 8.44D-07 9.94D-05. 13 vectors produced by pass 5 Test12= 1.17D-14 1.67D-09 XBig12= 1.15D-10 1.03D-06. 3 vectors produced by pass 6 Test12= 1.17D-14 1.67D-09 XBig12= 2.08D-14 2.41D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 297 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 190.316 0.223 129.017 -0.069 -20.344 134.969 336.694 0.807 284.410 -0.437 -98.617 357.606 (Enter /mnt/data/applications/G09/g09/l716.exe) PT757.200S 2017-10-23T16:30:48.000+02:00 -100.68387 -88.14783 -88.14778 -76.48739 -18.75985 -9.96491 -9.96485 -9.95825 -9.95823 -9.94284 -9.94273 -9.93752 -9.93748 -9.16215 -7.74904 -7.74900 -6.98662 -6.97533 -6.97485 -6.46037 -5.77116 -5.77112 -5.76597 -5.76593 -5.76060 -5.76056 -4.67757 -4.67600 -4.67505 -0.90141 -0.83487 -0.83276 -0.73883 -0.70149 -0.70053 -0.69884 -0.68610 -0.60543 -0.54376 -0.53481 -0.52011 -0.49832 -0.48690 -0.45169 -0.40304 -0.39907 -0.38844 -0.38319 -0.37768 -0.37551 -0.35805 -0.35594 -0.34732 -0.33604 -0.33180 -0.26992 -0.26567 -0.25713 -0.25359 -0.25201 -0.24648 -0.24336 -0.23496 -0.11882 -0.07889 -0.06990 -0.03833 -0.02462 -0.01860 -0.00884 -0.00108 0.02493 0.04345 0.07199 0.08664 0.11167 0.11404 0.12801 0.13186 0.14119 0.15483 0.20040 0.21647 0.23012 0.24194 0.25814 0.27038 0.27270 0.27583 0.29355 0.30847 0.30899 0.31882 0.32257 0.34032 0.34400 0.35100 0.35641 0.35932 0.36846 0.38164 0.38261 0.39793 0.40351 0.44405 0.45703 0.46646 0.47198 0.48299 0.51926 0.52268 0.52568 0.56901 0.57047 0.58523 0.58782 0.59009 0.59295 0.61822 0.66546 0.67814 0.71010 0.71616 0.73103 0.74220 0.75834 0.76209 0.80333 0.82825 0.84157 0.85403 0.86038 0.87126 0.87216 0.90545 0.93592 0.94226 0.96849 1.10833 1.11172 1.19381 1.19636 1.32874 1.34198 1.54174 4.64324 4.72412 4.76814 5.03660 5.06841 5.08239 5.11645 5.17670 5.25137 5.89583 5.90566 5.92795 6.32456 7.38796 7.39633 8.58827 22.31364 22.32598 22.45099 22.46123 22.57250 22.58536 22.68685 22.69452 41.48846 166.71305 191.64559 191.65260 217.44777 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl S S P O C C C C C C C C H H H H H H -0.182154 0.324390 0.325004 0.910291 -0.572515 -0.503348 -0.503242 -0.116331 -0.116651 -0.114207 -0.114124 -0.495525 -0.495674 0.295972 0.295760 0.257324 0.257331 0.273847 0.273852 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl S S P O C C C C C C C C -0.182154 0.324390 0.325004 0.910291 -0.572515 -0.503348 -0.503242 0.179641 0.179110 0.143117 0.143206 -0.221678 -0.221822 0.00000 6.21077597e-04 -2.02296407e+00 -7.01255085e-01 1.90315722e+02 2.22886480e-01 1.29016780e+02 -6.89383004e-02 -2.03438865e+01 1.34969202e+02 -6.4154 -4.5829 0.0020 0.0032 0.0037 6.3602 19.3764 34.8662 52.5959 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.3295 34.8535 52.5919 89.5403 94.9702 158.4579 199.9023 215.5091 240.7071 248.7043 270.8429 353.7689 425.1516 452.8132 496.3387 509.6247 566.5152 577.3795 612.3024 621.6593 689.6172 690.6455 717.7391 719.6624 820.2428 820.7196 854.2279 856.8049 927.7820 928.9350 952.9778 974.4111 1024.7761 1061.9599 1065.2959 1099.7295 1100.8340 1211.6517 1215.3668 1321.6953 1326.2147 1440.4184 1444.6885 1509.6777 1512.1809 3181.7863 3181.9502 3197.1788 3197.3877 3236.9517 3237.0333 7.7563 7.3084 7.5259 11.4016 14.3664 6.7543 10.0912 5.9763 15.8736 6.1806 11.0427 17.5370 12.0576 6.4148 10.6349 5.6568 3.2324 3.6429 11.1196 11.0757 7.4606 7.3318 1.1720 1.1717 4.8665 4.7807 1.2556 1.2627 1.3787 1.3844 5.4022 3.7327 7.7088 1.8077 1.7803 1.1992 1.2291 1.4092 1.3933 2.2297 2.2521 7.6703 7.8877 4.9387 5.0045 1.0902 1.0902 1.0978 1.0979 1.1011 1.1011 0.0017 0.0052 0.0123 0.0539 0.0763 0.0999 0.2376 0.1635 0.5419 0.2252 0.4773 1.2931 1.2841 0.7750 1.5436 0.8656 0.6112 0.7155 2.4562 2.5219 2.0904 2.0605 0.3557 0.3575 1.9291 1.8973 0.5398 0.5462 0.6992 0.7039 2.8906 2.0881 4.7698 1.2011 1.1904 0.8545 0.8776 1.2189 1.2126 2.2949 2.3338 9.3765 9.6995 6.6318 6.7424 6.5029 6.5036 6.6117 6.6132 6.7975 6.7978 0.1870 0.8644 1.4741 0.0488 0.3666 3.4177 2.2148 10.2379 7.8584 2.1533 3.3719 4.8016 53.4103 3.1161 141.5075 93.5640 13.6912 33.6320 3.1834 13.0688 4.2867 7.0698 44.9383 171.8833 5.0880 14.4841 2.4209 17.2477 0.0096 2.4368 34.7575 87.7434 35.5667 5.2932 0.0522 3.7586 12.5399 67.5376 16.3151 4.8088 6.3512 18.6776 36.7852 15.6554 2.9917 2.8287 1.6550 3.2171 2.6063 0.1627 0.3342 17 16 16 15 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.01 0.00 0.00 0.10 0.17 0.19 0.09 -0.17 -0.19 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.01 -0.01 0.02 -0.01 -0.11 -0.17 -0.13 -0.11 0.17 0.12 -0.10 -0.16 -0.09 -0.10 0.16 0.08 0.00 0.01 0.07 0.00 -0.01 -0.07 -0.18 -0.29 -0.24 -0.17 0.29 0.23 -0.17 -0.26 -0.18 -0.17 0.27 0.17 0.03 0.06 0.13 0.03 -0.06 -0.13 0.00 -0.12 0.08 0.12 0.14 0.10 -0.13 0.14 0.10 0.00 0.01 0.04 0.00 0.04 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