Gaussian 09 GINC-KIMIK2063 CBGUSER 000145342 EM64L-G09RevD.01 2-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 172.31089999999995 0 1 AuxInfo=1/0/N:5,6,7,8,9,10,4,1,2,3/E:(1,2,3,4,5,6)(9,10)/rA:30SSiSiCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s2;s2;s2;s3;s3;s3;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17094.inp" -scrdir="/scratch/" chk=000145342.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000145342 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 32 28 28 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 27.9769284 27.9769284 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 2 2 3 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 4 30 4 5 6 7 4 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 1.8159 1.3496 1.8831 1.874 1.8719 1.8738 1.8829 1.8718 1.8738 1.8739 1.1367 1.0997 1.0987 1.1004 1.1016 1.0985 1.0994 1.1 1.0984 1.1005 1.0986 1.1016 1.0994 1.1 1.1006 1.0984 1.0987 1.0997 1.1004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 4 4 4 4 5 5 6 4 4 4 8 8 9 1 1 1 2 2 3 2 2 2 12 12 13 2 2 2 15 15 16 2 2 2 18 18 19 3 3 3 21 21 22 3 3 3 24 24 25 3 3 3 27 27 28 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 30 5 6 7 6 7 7 8 9 10 9 10 10 2 3 11 3 11 11 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 102.2743 110.0199 109.0739 111.5922 107.8126 108.9765 109.2855 109.0553 111.5916 110.0232 109.2687 107.8379 108.9846 108.5734 108.7832 106.7698 121.8489 104.9537 104.8973 110.3369 111.47 111.2801 107.86 107.9001 107.8463 111.0229 111.7368 110.582 107.5534 107.8179 107.9671 111.4381 111.8189 109.8752 108.2259 107.8299 107.4882 111.7208 111.0288 110.5924 107.5457 107.9674 107.8249 111.4328 109.8613 111.8523 107.8221 108.2279 107.4785 111.4746 110.3436 111.2734 107.8597 107.8415 107.9003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 30 30 30 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 10 10 10 4 4 4 9 9 9 10 10 10 4 4 4 8 8 8 10 10 10 4 4 4 8 8 8 9 9 9 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 2 3 11 1 3 11 1 3 11 1 3 11 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 1 2 11 1 2 11 1 2 11 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 67.8906 -66.7188 -179.4306 176.4553 -56.0546 62.5771 58.3901 -174.1198 -55.4882 -62.4525 65.0376 -176.3307 -172.2495 -52.4316 68.0059 -53.4079 66.4099 -173.1526 65.1032 -175.079 -54.6415 -58.0991 61.9711 -177.7347 -177.543 -57.4728 62.8214 64.1441 -175.7858 -55.4916 -50.48 70.7948 -169.9348 71.2176 -167.5076 -48.2372 -171.199 -49.9242 69.3462 -58.4068 174.1957 55.5365 62.402 -64.9955 176.3453 -176.4937 56.1088 -62.5504 -62.1603 57.8935 177.5486 175.6196 -64.3266 55.3285 57.2918 177.3455 -62.9993 50.3971 169.8295 -70.9001 171.0812 -69.4863 49.7841 -71.3098 48.1227 167.393 52.3304 172.1554 -68.0996 -66.5056 53.3194 173.0644 174.9845 -65.1905 54.5545 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 169 180 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 30 30 30 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= 28708 LenC2= 5995 LenP2D= 18359. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 2.87D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00033 0.00150 0.00337 0.00718 0.01076 0.01108 0.01114 0.01139 0.01140 0.03596 0.04617 0.05138 0.05497 0.05513 0.05659 0.05681 0.05831 0.05881 0.05885 0.05904 0.06066 0.06072 0.06089 0.06101 0.06138 0.06143 0.06151 0.06247 0.06809 0.08747 0.14452 0.14602 0.14839 0.15036 0.15586 0.15807 0.15907 0.15986 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16006 0.16011 0.16055 0.16107 0.16895 0.17846 0.19573 0.20592 0.20880 0.21053 0.21078 0.21107 0.21176 0.21219 0.21601 0.22895 0.25248 0.27078 0.30562 0.33507 0.33536 0.33628 0.33636 0.33655 0.33682 0.33713 0.33715 0.33748 0.33809 0.33824 0.33841 0.33847 0.33863 0.33877 0.33943 0.34103 0.35927 RFO step: Lambda=-4.85523049D-07. 1 2 3 0.00211683 0.00000309 0.00000000 0.00000246 0.00000212 0.00000212 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 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 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 3.66104 2.62069 3.66126 3.62892 3.61689 3.62118 3.66189 3.61713 3.62130 3.62858 2.10027 2.09093 2.08951 2.08622 2.08701 2.08981 2.09034 2.08821 2.08877 2.09047 2.08978 2.08732 2.09024 2.08807 2.09062 2.08858 2.08894 2.09089 2.08692 1.68209 1.93014 1.88877 1.93231 1.89078 1.90873 1.91250 1.88466 1.93497 1.93248 1.91033 1.89547 1.90536 1.90589 1.89842 1.76620 2.14475 1.85497 1.85510 1.91086 1.94245 1.96117 1.87949 1.88280 1.88431 1.92842 1.93650 1.93347 1.88665 1.89359 1.88365 1.95412 1.94422 1.91625 1.89071 1.87988 1.87584 1.93787 1.92679 1.93432 1.88779 1.88345 1.89203 1.95736 1.91366 1.94344 1.88007 1.89065 1.87575 1.94448 1.91237 1.95670 1.88099 1.88486 1.88180 1.19363 -1.18905 -3.13808 3.05385 -0.97581 1.16165 0.98537 -3.04428 -0.90683 -1.11089 1.14264 -3.00309 -2.92001 -0.84424 1.27144 -0.85276 1.22302 -2.94449 1.23084 -2.97657 -0.86089 -0.91975 1.17256 -3.01877 -3.01309 -0.92078 1.17108 1.18887 -3.00201 -0.91015 -1.03662 1.08359 -3.12378 1.09441 -3.06856 -0.99275 -3.11864 -0.99843 1.07739 -1.05691 2.96959 0.83220 1.03570 -1.22098 2.92481 -3.12994 0.89657 -1.24083 -1.18047 0.91309 3.00964 2.99465 -1.19498 0.90158 0.91599 3.00954 -1.17709 1.00658 3.09433 -1.11531 3.08379 -1.11165 0.96190 -1.12686 0.96089 3.03445 0.82830 2.90818 -1.28639 -1.23817 0.84171 2.93033 2.96323 -1.24008 0.84854 -0.00009 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00002 0.00003 0.00000 0.00002 0.00002 0.00005 0.00001 0.00001 0.00001 0.00001 0.00002 0.00004 0.00001 0.00000 0.00001 0.00000 0.00005 -0.00004 0.00002 -0.00001 -0.00003 -0.00001 -0.00003 0.00005 -0.00004 -0.00001 0.00005 0.00005 0.00002 -0.00006 0.00005 -0.00006 0.00001 0.00003 -0.00003 0.00000 0.00004 0.00003 -0.00002 -0.00003 -0.00001 -0.00001 0.00005 0.00002 -0.00001 -0.00003 -0.00002 -0.00001 -0.00004 0.00006 0.00003 -0.00001 -0.00001 -0.00003 0.00003 0.00003 0.00000 -0.00002 -0.00002 -0.00003 -0.00002 0.00001 0.00004 0.00000 -0.00001 -0.00001 0.00004 0.00004 -0.00004 -0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00003 -0.00003 -0.00005 -0.00004 -0.00002 -0.00004 -0.00003 -0.00002 -0.00004 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00003 -0.00002 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 0.00000 -0.00002 -0.00006 -0.00004 0.00000 -0.00004 -0.00001 -0.00005 -0.00009 -0.00006 -0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00002 0.00004 0.00003 0.00000 -0.00001 0.00000 -0.00003 -0.00004 -0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00003 0.00002 -0.00003 -0.00001 -0.00002 0.00108 -0.00035 -0.00035 -0.00005 0.00007 -0.00018 -0.00055 -0.00001 -0.00011 -0.00005 0.00003 -0.00002 -0.00013 -0.00013 0.00003 -0.00009 -0.00019 -0.00020 -0.00003 -0.00009 -0.00008 -0.00002 -0.00018 -0.00019 -0.00009 0.00004 -0.00005 -0.00002 -0.00026 0.00107 0.00010 -0.00036 0.00062 -0.00005 0.00047 -0.00083 0.00042 0.00037 -0.00056 -0.00049 -0.00065 0.00086 -0.00115 0.00019 -0.00036 0.00011 0.00071 0.00048 -0.00044 -0.00025 0.00026 0.00016 -0.00003 0.00032 -0.00068 -0.00017 0.00038 0.00006 0.00014 0.00029 0.00081 -0.00088 -0.00040 0.00013 0.00020 0.00017 -0.00046 -0.00034 0.00025 -0.00017 0.00032 0.00042 0.00043 -0.00013 -0.00048 0.00013 0.00010 -0.00004 -0.00052 -0.00054 0.00070 -0.00002 0.00021 0.00018 -0.00489 -0.00422 -0.00466 0.00445 0.00356 0.00502 0.00467 0.00377 0.00523 0.00553 0.00464 0.00609 0.00110 0.00086 0.00127 0.00069 0.00044 0.00086 -0.00006 -0.00031 0.00011 -0.00119 -0.00167 -0.00117 -0.00107 -0.00156 -0.00105 -0.00113 -0.00161 -0.00111 0.00553 0.00564 0.00503 0.00636 0.00647 0.00586 0.00610 0.00621 0.00560 0.00604 0.00750 0.00594 0.00593 0.00739 0.00582 0.00689 0.00835 0.00679 0.00309 0.00236 0.00283 0.00267 0.00194 0.00241 0.00230 0.00157 0.00204 -0.00005 0.00030 -0.00015 0.00039 0.00075 0.00030 -0.00016 0.00019 -0.00026 0.00207 0.00137 0.00168 0.00228 0.00158 0.00189 0.00275 0.00205 0.00236 0.00005 0.00015 -0.00002 -0.00005 -0.00013 -0.00004 0.00013 -0.00007 -0.00015 -0.00006 -0.00001 0.00000 0.00014 0.00007 0.00000 0.00005 0.00012 0.00007 0.00007 0.00007 0.00004 0.00004 0.00011 0.00007 0.00009 0.00000 0.00006 0.00000 0.00017 -0.00109 -0.00091 0.00082 -0.00025 -0.00019 0.00074 -0.00022 0.00009 0.00011 -0.00047 -0.00052 0.00036 0.00042 0.00072 -0.00062 -0.00014 0.00013 -0.00021 0.00005 0.00062 -0.00046 0.00026 -0.00017 0.00004 -0.00029 0.00044 0.00033 -0.00040 -0.00019 -0.00009 -0.00012 0.00010 0.00014 0.00014 -0.00013 -0.00004 -0.00025 0.00060 0.00013 -0.00028 0.00006 -0.00015 -0.00038 0.00057 -0.00015 -0.00026 -0.00001 -0.00008 -0.00008 -0.00026 0.00083 -0.00025 0.00001 -0.00020 -0.00012 0.00493 0.00467 0.00489 -0.00642 -0.00644 -0.00647 -0.00616 -0.00618 -0.00621 -0.00626 -0.00628 -0.00631 -0.00056 -0.00066 -0.00119 -0.00021 -0.00031 -0.00084 -0.00016 -0.00026 -0.00079 0.00149 0.00176 0.00157 0.00222 0.00249 0.00231 0.00156 0.00184 0.00165 -0.00503 -0.00502 -0.00514 -0.00584 -0.00582 -0.00595 -0.00575 -0.00574 -0.00587 -0.00379 -0.00433 -0.00418 -0.00430 -0.00484 -0.00469 -0.00402 -0.00456 -0.00441 -0.00321 -0.00266 -0.00323 -0.00309 -0.00254 -0.00311 -0.00351 -0.00296 -0.00353 -0.00073 -0.00048 -0.00084 -0.00088 -0.00063 -0.00099 -0.00049 -0.00024 -0.00061 -0.00198 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0.00115 0.00094 0.00126 0.00043 0.00022 0.00054 0.00050 0.00062 -0.00012 0.00053 0.00065 -0.00008 0.00035 0.00047 -0.00027 0.00225 0.00317 0.00175 0.00163 0.00255 0.00113 0.00288 0.00379 0.00238 -0.00011 -0.00030 -0.00040 -0.00042 -0.00060 -0.00071 -0.00121 -0.00140 -0.00150 -0.00078 -0.00018 -0.00098 -0.00048 0.00012 -0.00069 -0.00066 -0.00006 -0.00086 0.00010 -0.00022 0.00032 0.00025 -0.00007 0.00047 0.00089 0.00057 0.00111 3.66217 2.62048 3.66088 3.62883 3.61682 3.62096 3.66146 3.61705 3.62104 3.62846 2.10029 2.09091 2.08952 2.08616 2.08704 2.08977 2.09027 2.08808 2.08881 2.09045 2.08974 2.08735 2.09017 2.08795 2.09061 2.08862 2.08895 2.09086 2.08683 1.68207 1.92933 1.88923 1.93270 1.89054 1.90994 1.91145 1.88517 1.93545 1.93145 1.90932 1.89519 1.90663 1.90546 1.89799 1.76571 2.14499 1.85547 1.85564 1.91104 1.94174 1.96169 1.87947 1.88281 1.88434 1.92818 1.93666 1.93345 1.88653 1.89363 1.88382 1.95504 1.94348 1.91599 1.89071 1.88004 1.87576 1.93801 1.92658 1.93429 1.88768 1.88362 1.89207 1.95836 1.91338 1.94270 1.88019 1.89068 1.87562 1.94370 1.91266 1.95715 1.88098 1.88487 1.88185 1.19366 -1.18860 -3.13785 3.05188 -0.97869 1.16019 0.98388 -3.04669 -0.90781 -1.11162 1.14099 -3.00331 -2.91948 -0.84405 1.27152 -0.85227 1.22315 -2.94447 1.23062 -2.97714 -0.86157 -0.91945 1.17265 -3.01836 -3.01194 -0.91984 1.17233 1.18930 -3.00179 -0.90961 -1.03612 1.08421 -3.12389 1.09494 -3.06791 -0.99283 -3.11829 -0.99796 1.07713 -1.05466 2.97276 0.83396 1.03733 -1.21844 2.92595 -3.12706 0.90036 -1.23845 -1.18058 0.91279 3.00924 2.99423 -1.19558 0.90087 0.91478 3.00815 -1.17859 1.00580 3.09415 -1.11629 3.08331 -1.11153 0.96122 -1.12752 0.96083 3.03358 0.82840 2.90796 -1.28606 -1.23793 0.84163 2.93080 2.96412 -1.23951 0.84966 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000088 0.000028 0.008081 0.002116 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.002017e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 2 2 3 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 4 30 4 5 6 7 4 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 1.9373 1.3868 1.9375 1.9203 1.914 1.9162 1.9378 1.9141 1.9163 1.9202 1.1114 1.1065 1.1057 1.104 1.1044 1.1059 1.1062 1.105 1.1053 1.1062 1.1059 1.1046 1.1061 1.105 1.1063 1.1052 1.1054 1.1064 1.1044 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 4 4 4 4 5 5 6 4 4 4 8 8 9 1 1 1 2 2 3 2 2 2 12 12 13 2 2 2 15 15 16 2 2 2 18 18 19 3 3 3 21 21 22 3 3 3 24 24 25 3 3 3 27 27 28 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 30 5 6 7 6 7 7 8 9 10 9 10 10 2 3 11 3 11 11 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 96.3766 110.5891 108.2186 110.7132 108.3336 109.3621 109.5782 107.9831 110.8654 110.723 109.4538 108.6023 109.1689 109.1992 108.7717 101.196 122.8852 106.2817 106.2896 109.4845 111.2942 112.3668 107.6868 107.8763 107.9632 110.4903 110.9533 110.7797 108.0974 108.4945 107.925 111.9628 111.3954 109.7932 108.3295 107.7093 107.4779 111.0319 110.3971 110.8281 108.1623 107.9139 108.4054 112.1486 109.6449 111.351 107.7203 108.3263 107.4728 111.4107 109.5708 112.1107 107.7729 107.9944 107.8191 -DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 30 30 30 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 10 10 10 4 4 4 9 9 9 10 10 10 4 4 4 8 8 8 10 10 10 4 4 4 8 8 8 9 9 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 2 3 11 1 3 11 1 3 11 1 3 11 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 1 2 11 1 2 11 1 2 11 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 68.3899 -68.1278 -179.7985 174.9725 -55.9096 66.5576 56.4574 -174.4246 -51.9575 -63.6496 65.4684 -172.0645 -167.3045 -48.3714 72.8482 -48.8594 70.0737 -168.7068 70.5221 -170.5449 -49.3253 -52.6977 67.1828 -172.9627 -172.6373 -52.7568 67.0977 68.1173 -172.0022 -52.1477 -59.3939 62.0853 -178.9791 62.705 -175.8157 -56.8801 -178.6848 -57.2055 61.73 -60.5566 170.1452 47.6817 59.3411 -69.9571 167.5794 -179.3324 51.3694 -71.0941 -67.6359 52.3159 172.4397 171.5809 -68.4673 51.6565 52.4822 172.434 -67.4422 57.6727 177.2918 -63.9023 176.688 -63.6929 55.113 -64.5641 55.055 173.8609 47.4581 166.6263 -73.7045 -70.9421 48.2261 167.8953 169.7806 -71.0512 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.31089999999995 AuxInfo=1/0/N:5,6,7,8,9,10,4,1,2,3/E:(1,2,3,4,5,6)(9,10)/rA:30SSiSiCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s2;s2;s2;s3;s3;s3;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.003635 0.000000 3.007465 3.291374 0.000000 1.815929 1.883051 1.882909 0.000000 4.662820 1.873964 3.858855 3.077945 0.000000 3.513521 1.871860 4.846189 3.058344 3.026830 0.000000 3.626778 1.873810 3.994922 3.107087 3.050674 3.054817 0.000000 3.518170 4.845993 1.871821 3.057844 5.491487 6.070660 5.681938 0.000000 3.630944 3.994419 1.873827 3.106973 4.730123 5.682363 3.781459 3.054483 0.000000 4.665339 3.859438 1.873898 3.077838 3.457946 5.491214 4.732020 3.027233 3.050789 0.000000 2.404366 2.437779 2.436816 1.136747 3.235093 3.147634 4.034175 3.146528 4.033524 3.233836 0.000000 5.454933 2.480639 4.915380 4.027883 1.099721 3.170220 3.297840 6.578098 5.617610 4.486815 4.192294 0.000000 4.910160 2.495228 4.015198 3.240476 1.098726 3.298215 4.015144 5.398218 5.242583 3.406361 3.008596 1.777001 0.000000 5.028907 2.493886 3.589030 3.367124 1.100416 3.994429 3.224611 5.315061 4.247849 2.866080 3.679571 1.778820 1.777408 0.000000 3.097018 2.489358 5.099659 3.255571 3.996705 1.101612 3.305723 6.143654 5.804294 6.064997 3.438253 4.207030 4.294269 4.876700 0.000000 3.893904 2.496736 5.079357 3.298068 3.224925 1.098528 4.020581 6.107134 6.216524 5.563488 2.989939 3.424421 3.119280 4.268119 1.774898 0.000000 4.498380 2.481852 5.706689 4.018147 3.253153 1.099439 3.225430 7.064878 6.382903 6.190817 4.169082 3.012394 3.651263 4.234608 1.778630 1.777821 0.000000 3.879440 2.495575 3.594845 3.262866 3.368220 4.015127 1.100004 5.334990 2.983037 4.288105 4.295847 3.763762 4.340171 3.176810 4.271581 4.894409 4.271600 0.000000 3.369538 2.499553 4.458641 3.432452 4.008676 3.202093 1.098448 5.948444 4.107062 5.513450 4.390307 4.241819 4.890190 4.279488 3.079265 4.246732 3.401689 1.781129 0.000000 4.658831 2.474780 4.932387 4.044066 3.151629 3.334353 1.100540 6.684870 4.703386 5.391341 4.855687 3.024998 4.199299 3.347538 3.729153 4.311636 3.134211 1.778356 1.773228 0.000000 3.899840 5.080428 2.496510 3.298888 5.564661 6.108599 6.217256 1.098558 4.020126 3.223708 2.990186 6.653339 5.255340 5.500697 6.240725 5.946510 7.132742 6.004041 6.531530 7.174770 0.000000 3.100503 5.097693 2.489390 3.253385 6.063684 6.141632 5.802536 1.101593 3.306983 3.996961 3.435059 7.114069 6.043539 5.996478 6.015579 6.236746 7.170373 5.520397 5.863643 6.868066 1.774820 0.000000 4.502320 5.706738 2.481953 4.017735 6.191976 7.065057 6.382207 1.099430 3.223854 3.255376 4.168569 7.279523 6.122303 5.847353 7.172111 7.131848 8.023017 5.878010 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1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74099 1.22743 0.97659 1.00924 1.06356 0.88229 1.81220 1.79426 1.79161 0.20936 0.21239 0.21139 0.86944 0.63720 0.62429 1.01371 0.49739 0.40536 0.74953 1.22057 0.89615 1.08490 0.79534 0.23845 1.97484 1.97561 1.97604 0.01055 0.01003 0.00985 0.42930 0.44192 0.44565 0.12635 0.13014 0.11395 0.74953 1.22057 0.89614 1.08491 0.79533 0.23881 1.97481 1.97563 1.97605 0.01057 0.01002 0.00984 0.42886 0.44232 0.44590 0.12617 0.13044 0.11413 1.17422 0.81420 0.66517 1.02105 0.99309 0.80840 0.89206 0.39053 0.19420 0.38990 1.17413 0.81439 0.70370 0.82862 0.90904 0.95130 0.91249 0.21467 0.27566 0.23474 1.17413 0.81440 0.70436 0.81956 0.92857 0.92967 0.91459 0.24669 0.24455 0.22995 1.17412 0.81439 0.70198 0.83502 0.90860 0.90966 0.95601 0.22659 0.23321 0.27851 1.17413 0.81440 0.70436 0.81953 0.92777 0.92990 0.91520 0.24551 0.24484 0.23067 1.17412 0.81439 0.70197 0.83510 0.90893 0.90956 0.95581 0.22742 0.23295 0.27783 1.17413 0.81439 0.70372 0.82865 0.90913 0.95116 0.91258 0.21479 0.27529 0.23488 0.48711 0.18916 0.50522 0.25564 0.50568 0.26310 0.50769 0.26105 0.50212 0.24303 0.50574 0.26212 0.50520 0.26504 0.50784 0.25613 0.50531 0.25411 0.50426 0.25091 0.50572 0.26203 0.50214 0.24320 0.50520 0.26503 0.50781 0.25595 0.50424 0.25080 0.50536 0.25438 0.50566 0.26302 0.50521 0.25558 0.50766 0.26094 0.50930 0.38715 -0.0265 1.4883 0.5912 1.6017 -87.9718 -94.4121 -85.8662 0.0532 -0.0370 -2.1705 1.4449 -4.9954 3.5505 0.0532 -0.0370 -2.1705 0.3066 41.8601 -25.4367 0.0622 21.8180 2.0935 0.4804 6.1940 8.4946 0.2181 -1981.4723 -1119.4319 -629.8521 -1.4811 -7.0704 -1.3045 8.0323 -8.0049 13.5178 -517.4975 -449.7274 -270.1731 5.6588 -2.8969 -0.5060 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.31089999999995 AuxInfo=1/0/N:5,6,7,8,9,10,4,1,2,3/E:(1,2,3,4,5,6)(9,10)/rA:30SSiSiCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s2;s2;s2;s3;s3;s3;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.158434 0.000000 3.150310 3.403774 0.000000 1.937337 1.937454 1.937787 0.000000 4.867587 1.920342 4.003988 3.171470 0.000000 3.611691 1.913973 4.971492 3.120213 3.108578 0.000000 3.771796 1.916247 4.109515 3.170486 3.130452 3.129426 0.000000 3.651333 4.961841 1.914104 3.115943 5.618606 6.172356 5.841762 0.000000 3.707184 4.164397 1.916309 3.173720 4.977462 5.845794 3.951386 3.127182 0.000000 4.866205 3.960693 1.920160 3.174159 3.578547 5.648368 4.799305 3.113790 3.126611 0.000000 2.413434 2.489252 2.489668 1.111414 3.375764 3.187604 4.087147 3.147349 4.083204 3.420641 0.000000 5.638256 2.515841 5.077983 4.110248 1.106472 3.202456 3.413619 6.709431 5.913568 4.631707 4.297438 0.000000 5.087930 2.540191 4.094046 3.299654 1.105724 3.411126 4.092585 5.441189 5.417441 3.486045 3.143754 1.786143 0.000000 5.288419 2.553424 3.810838 3.517218 1.103982 4.079119 3.280222 5.539983 4.569904 3.042872 3.887256 1.786892 1.787273 0.000000 3.106660 2.522468 5.163511 3.255159 4.070669 1.104397 3.405446 6.178510 5.903097 6.168393 3.371587 4.256643 4.374334 4.960682 0.000000 4.043454 2.529843 5.219060 3.387854 3.255637 1.105881 4.090344 6.218832 6.392006 5.734428 3.079682 3.369294 3.193878 4.319168 1.789256 0.000000 4.575016 2.527670 5.849161 4.088381 3.375777 1.106159 3.275907 7.184741 6.562091 6.374514 4.238953 3.100908 3.828271 4.332782 1.793968 1.788727 0.000000 4.151600 2.545000 3.776991 3.395919 3.380549 4.101671 1.105033 5.598489 3.269496 4.333665 4.408940 3.803506 4.351148 3.161367 4.404569 4.973465 4.313731 0.000000 3.396487 2.537543 4.445898 3.409612 4.098715 3.326748 1.105331 5.987567 4.089236 5.489659 4.356092 4.392081 4.974034 4.329945 3.235950 4.370823 3.520370 1.791951 0.000000 4.761296 2.516224 5.111660 4.122710 3.297778 3.339936 1.106228 6.884972 4.959541 5.560438 4.930191 3.214408 4.346296 3.481055 3.749316 4.315210 3.110074 1.785645 1.783247 0.000000 4.115680 5.189269 2.531022 3.387998 5.638670 6.229240 6.367708 1.105864 4.088777 3.261320 3.048997 6.719219 5.247191 5.656822 6.310090 6.078521 7.268433 6.228373 6.596727 7.354639 0.000000 3.149769 5.165415 2.521425 3.245078 6.144628 6.161416 5.955403 1.104561 3.404589 4.073875 3.303327 7.194260 6.029726 6.189116 5.970437 6.257483 7.205276 5.820068 5.900021 7.035635 1.790111 0.000000 4.597603 5.845024 2.528415 4.084921 6.372605 7.187002 6.546629 1.106108 3.269957 3.385722 4.206957 7.474385 6.223548 6.133035 7.213452 7.269674 8.167735 6.144975 6.708947 7.588774 1.788545 1.793054 0.000000 4.041966 3.833271 2.547502 3.388677 4.579307 5.589917 3.218313 4.100727 1.104959 3.394711 4.412591 5.390155 5.216201 4.093856 5.730859 6.258700 6.148623 2.358634 3.458776 4.126938 4.975413 4.395757 4.315639 0.000000 4.717138 5.145294 2.514282 4.123622 5.713754 6.885075 4.922279 3.352023 1.106306 3.275553 4.926216 6.665995 6.093840 5.152683 6.986620 7.381769 7.594016 4.117779 5.117955 5.869273 4.321518 3.771438 3.121315 1.785774 0.000000 3.339355 4.545278 2.536926 3.428095 5.686116 6.007654 4.210373 3.306181 1.105230 4.093823 4.344276 6.587700 6.138163 5.424718 5.859271 6.610860 6.755084 3.677422 4.050738 5.262747 4.354981 3.217891 3.484826 1.791772 1.783171 0.000000 5.109270 4.010187 2.541391 3.298193 3.358565 5.467215 5.216950 3.426503 4.089212 1.105421 3.197684 4.388636 2.933923 3.030736 6.075860 5.345525 6.209142 4.944356 5.951698 5.901960 3.212864 4.385822 3.850726 4.358582 4.328886 4.972079 0.000000 5.639453 5.042722 2.516860 4.111890 4.639993 6.737295 5.749928 3.205618 3.415283 1.106450 4.327597 5.664219 4.508650 4.009720 7.215544 6.808389 7.477059 5.164767 6.396042 6.525773 3.367607 4.260130 3.111222 3.829444 3.199311 4.383548 1.786861 0.000000 5.264474 3.779483 2.550085 3.524290 3.132575 5.582566 4.342111 4.080299 3.265911 1.104353 3.951410 4.075476 3.292429 2.327725 6.204235 5.787054 6.146366 3.767286 5.169807 4.959988 4.324860 4.959213 4.335587 3.168054 3.438545 4.321212 1.787681 1.786524 0.000000 1.386807 3.291587 3.279106 2.504656 5.049331 4.079915 3.145003 4.140438 3.076860 5.008543 3.378817 5.764236 5.528427 5.279251 3.615869 4.786612 4.841334 3.348741 2.565317 4.173867 4.862606 3.709305 4.884459 3.200348 4.126848 2.545160 5.504025 5.733520 5.200108 0.000000 0.9609193 0.5950029 0.4850635 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= 163 163 163 163 163 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 28708 LenC2= 5969 LenP2D= 18114. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 3.40D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 163 163 163 163 163 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1254.50201518887 -1254.66858837118 -0.166573182309 -1255.00203140015 -0.333443028974 -1255.00193843083 0.000092969324 -1255.00555291844 -0.003614487609 -1255.00582151492 -0.000268596482 -1255.00582903974 -0.000007524821 -1255.00599909191 -0.000170052170 -1255.00599948995 -0.000000398036 -1255.00599950372 -0.000000013775 -1255.00599957860 -0.000000074872 -1255.00599958022 -0.000000001622 -1255.00599958045 -0.000000000233 -1255.00599958043 0.000000000025 -1255.00599958042 0.000000000003 -1255.00599958 15 1.251118458218e+03 -4.761628168483e+03 1.359185594999e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884461. IVT= 101266 IEndB= 101266 NGot= 402653184 MDV= 311014704 LenX= 311014704 LenY= 310987367 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.04216614e-02 5.85540840e-01 2.32614184e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 14 14 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000408442 -0.050566614 -0.014570335 0.005860899 0.005554611 -0.002912863 -0.005821974 0.005290801 -0.002977058 0.000171703 0.021792043 -0.020896754 -0.000769196 0.010939391 -0.001029418 0.007004595 -0.009019093 -0.002314163 -0.000602109 0.000126078 0.009803236 -0.006900061 -0.009038028 -0.002518498 0.000420121 0.000234711 0.009807910 0.000771649 0.010961531 -0.001022512 -0.000135626 -0.005918040 0.015377624 0.003616626 0.001951929 0.000167597 -0.000785892 0.000918113 -0.004323694 0.000435932 0.003115308 0.000128839 0.000147753 -0.002136941 0.000208907 0.000070247 0.000461371 -0.004677729 0.004141202 0.001788953 0.000675143 -0.000407206 0.001429960 0.002991746 0.000639700 -0.003655446 0.002374678 0.002627530 0.001779872 0.001217338 0.000012356 0.000452911 -0.004658368 -0.000135968 -0.002169202 0.000212171 -0.004170944 0.001741991 0.000585563 0.000306057 0.001397608 0.003022773 -0.002668091 0.001753369 0.001163438 -0.000660272 -0.003713148 0.002380011 0.000875005 0.000921129 -0.004302356 -0.003630708 0.001901244 0.000103585 -0.000472674 0.003109661 0.000106266 -0.000349094 0.008593923 0.015876925 0.050566614 0.007748855 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1255.02045884481 -1255.02061007568 -0.000151230872 -1255.02061000633 0.000000069350 -1255.02048062950 0.000129376825 -1255.02048106766 -0.000000438161 -1255.02048102985 0.000000037817 -1255.02048112137 -0.000000091519 -1255.02048112370 -0.000000002331 -1255.02048112394 -0.000000000237 -1255.02048112394 -0.000000000008 -1255.02048112393 0.000000000012 -1255.02048112 11 1.250331621796e+03 -4.711455753328e+03 1.334535801360e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884461. IVT= 101266 IEndB= 101266 NGot= 402653184 MDV= 311014704 LenX= 311014704 LenY= 310987367 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= 13530 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.077504 -65.437501 -65.437334 -9.905429 -9.871750 -9.871324 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0.00003 -0.00024 -0.00023 -0.00022 0.00008 0.00037 0.00042 0.00036 0.00028 0.03001 0.01997 0.00020 0.00896 -0.00058 -0.01242 -0.00141 -0.06615 -0.00104 0.07350 -0.07205 -0.11515 -0.02490 0.02262 -0.02342 0.03064 0.01782 0.17395 0.05350 -0.00220 -0.00357 -0.10095 -0.00288 0.04724 0.05848 -0.08928 -0.00315 -0.00763 -0.00596 -0.08607 0.00080 -0.24662 1.08175 0.16565 -0.26159 0.01752 0.44223 -0.00707 0.22457 -0.02709 0.03900 0.01277 -0.22488 0.15309 -0.00115 -0.05473 -0.01978 -0.29501 -0.06078 -0.04481 0.04068 -0.09166 -0.13390 -0.00248 -0.02326 0.02256 -0.03439 -0.05200 0.00705 0.05138 0.24477 -0.10129 0.00929 0.05065 -0.02315 0.15290 -0.07605 0.00121 0.15772 0.02813 0.01601 -0.03865 -0.17766 -0.03050 -0.05654 -0.04446 -0.04313 -0.28325 0.01206 -0.03855 -0.02802 0.17597 0.01193 0.00891 -0.10049 -0.00156 -0.00085 -0.18532 0.00742 0.04683 0.01346 0.02002 -1.51690 0.14621 -1.23130 -0.02891 0.13882 -0.11846 -0.06852 -0.01184 0.21269 -0.19287 0.09111 -0.04789 -0.02976 -0.05359 -0.38047 0.03672 0.06498 -0.55343 0.10836 -0.02662 0.60839 -0.01133 0.05598 0.65410 0.02892 0.36952 0.10800 0.07080 0.00728 -0.03220 0.00057 -0.00622 -0.00242 0.00138 -0.29832 -0.09685 0.01601 0.02164 0.00244 -0.31313 -0.00004 -0.00694 -0.00233 -0.00152 -0.00797 -0.01031 0.00256 0.00735 0.00057 -0.06183 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74104 1.22736 0.97757 1.00889 1.07028 0.89281 1.81207 1.79271 1.79063 0.20971 0.21292 0.21187 0.86298 0.61223 0.60479 1.03545 0.54285 0.42481 0.74954 1.22057 0.89630 1.08513 0.79842 0.28493 1.97367 1.97461 1.97510 0.01110 0.01053 0.01034 0.42050 0.43458 0.43787 0.13285 0.12158 0.12386 0.74954 1.22057 0.89631 1.08513 0.79852 0.28374 1.97362 1.97459 1.97514 0.01113 0.01054 0.01031 0.41972 0.43446 0.43841 0.13169 0.11968 0.12370 1.17444 0.81415 0.67288 1.02568 0.95946 0.75114 0.88756 0.38758 0.23158 0.33743 1.17418 0.81443 0.70311 0.83564 0.90558 0.93130 0.90890 0.21853 0.27881 0.23923 1.17417 0.81444 0.70336 0.82707 0.91578 0.92495 0.90782 0.24935 0.25239 0.23154 1.17417 0.81444 0.70246 0.83416 0.90423 0.90499 0.93835 0.22997 0.22912 0.28503 1.17417 0.81444 0.70332 0.82750 0.91558 0.92388 0.90908 0.24874 0.25211 0.23436 1.17417 0.81443 0.70230 0.83520 0.90456 0.90605 0.93718 0.23196 0.23121 0.28352 1.17418 0.81443 0.70317 0.83532 0.90518 0.93277 0.90786 0.22081 0.28130 0.23653 0.49947 0.19234 0.50275 0.25969 0.50325 0.26699 0.50530 0.26104 0.50084 0.24264 0.50330 0.26666 0.50302 0.26929 0.50486 0.26309 0.50306 0.26347 0.50262 0.25763 0.50338 0.26663 0.50092 0.24273 0.50301 0.26854 0.50489 0.26080 0.50262 0.25778 0.50298 0.26108 0.50344 0.26517 0.50280 0.25891 0.50508 0.26463 0.49344 0.40593 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 S Si Si C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.030969 1.338529 1.343201 -1.241898 -1.009700 -1.000871 -1.016931 -1.003181 -1.020595 -1.011542 0.308188 0.237563 0.229760 0.233664 0.256512 0.230044 0.227691 0.232048 0.233467 0.239753 0.229995 0.256353 0.228448 0.234318 0.239604 0.235945 0.231390 0.238296 0.230292 0.100628 0.00000 -6.13608396e-03 6.64243062e-01 1.70181456e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0156 1.6883 0.4326 1.7429 -87.7827 -94.5864 -86.0645 0.0456 -0.0081 -1.6886 1.6952 -5.1086 3.4134 0.0456 -0.0081 -1.6886 0.2282 46.7940 -26.4841 -0.0485 23.2603 0.2130 0.7120 7.2877 5.5978 0.1261 -2074.6451 -1196.7928 -655.9221 -3.1708 -1.3700 -3.6523 21.4213 -1.4311 21.1507 -553.1376 -474.0970 -285.6474 6.9680 -0.0752 -3.0487 0 -1255.0204811 2.923E-9 4.186E-5 1.2603222,-3.7980869,2.5377646,0.0339256,-0.0060546,-1.255419 C01 [X(C7H20S1Si2)] -0.0061361 0.6642431 0.1701815 @ -0.000017101 0.000065965 -0.000036949 0.000069391 0.000009202 -0.000107976 -0.000062668 0.000016404 -0.000071316 0.000052945 -0.000116126 0.000138823 0.000051299 -0.000059107 0.000050855 -0.000103414 0.000015877 0.000002489 0.000004013 -0.000040784 -0.000053282 0.000135599 0.000013509 -0.000044997 -0.000023093 -0.000055440 -0.000046389 -0.000072459 -0.000059303 0.000040526 -0.000023655 -0.000004471 0.000025496 -0.000009439 0.000032754 0.000017849 0.000022536 0.000025073 -0.000020101 -0.000048358 0.000007639 0.000001396 0.000041696 -0.000009809 -0.000001986 0.000011863 -0.000019635 -0.000013229 0.000022985 0.000013821 -0.000004185 -0.000030092 0.000049419 0.000008081 -0.000018932 0.000005329 0.000041181 0.000005943 -0.000013940 0.000028144 -0.000017460 -0.000006907 -0.000022958 -0.000037075 -0.000012499 -0.000001331 -0.000023164 0.000000778 -0.000010266 0.000041325 0.000002234 0.000015554 0.000006522 0.000028024 0.000011364 -0.000027172 0.000007094 0.000011408 0.000003781 0.000033451 -0.000006469 0.000011167 0.000031992 0.000005326 0.000038896 0.000022586 0.000035551 -0.000005878 0.000016870 0.000007393 172.31089999999995 AuxInfo=1/0/N:5,6,7,8,9,10,4,1,2,3/E:(1,2,3,4,5,6)(9,10)/rA:30SSiSiCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s2;s2;s2;s3;s3;s3;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000145342 EM64L-G09RevD.01 2-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C7H20SSi2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 172.31089999999995 0 1 AuxInfo=1/0/N:5,6,7,8,9,10,4,1,2,3/E:(1,2,3,4,5,6)(9,10)/rA:30SSiSiCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s2;s2;s2;s3;s3;s3;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17835.inp" -scrdir="/scratch/" chk=000145342-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000145342 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 32 28 28 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 27.9769284 27.9769284 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000797 0.000142 0.099459 0.031620 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.261378e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 871.5678605863 164 356 164 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 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.31089999999995 AuxInfo=1/0/N:5,6,7,8,9,10,4,1,2,3/E:(1,2,3,4,5,6)(9,10)/rA:30SSiSiCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s2;s2;s2;s3;s3;s3;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.158433 0.000000 3.150310 3.403774 0.000000 1.937337 1.937454 1.937788 0.000000 4.867587 1.920343 4.003988 3.171470 0.000000 3.611690 1.913973 4.971492 3.120213 3.108577 0.000000 3.771796 1.916247 4.109516 3.170487 3.130452 3.129426 0.000000 3.651333 4.961841 1.914104 3.115943 5.618605 6.172356 5.841762 0.000000 3.707184 4.164397 1.916308 3.173719 4.977462 5.845794 3.951386 3.127182 0.000000 4.866205 3.960693 1.920160 3.174159 3.578548 5.648368 4.799305 3.113789 3.126611 0.000000 2.413434 2.489253 2.489668 1.111414 3.375764 3.187604 4.087147 3.147349 4.083203 3.420641 0.000000 5.638256 2.515842 5.077982 4.110248 1.106471 3.202457 3.413619 6.709430 5.913568 4.631707 4.297438 0.000000 5.087929 2.540191 4.094045 3.299654 1.105724 3.411126 4.092585 5.441188 5.417440 3.486045 3.143754 1.786143 0.000000 5.288418 2.553425 3.810837 3.517217 1.103983 4.079119 3.280223 5.539982 4.569903 3.042872 3.887256 1.786891 1.787273 0.000000 3.106660 2.522468 5.163511 3.255159 4.070669 1.104396 3.405447 6.178510 5.903096 6.168393 3.371587 4.256644 4.374334 4.960682 0.000000 4.043453 2.529844 5.219061 3.387854 3.255637 1.105882 4.090345 6.218832 6.392005 5.734429 3.079682 3.369295 3.193878 4.319168 1.789256 0.000000 4.575016 2.527670 5.849161 4.088381 3.375777 1.106160 3.275907 7.184741 6.562090 6.374515 4.238953 3.100908 3.828271 4.332782 1.793968 1.788727 0.000000 4.151599 2.544999 3.776991 3.395919 3.380549 4.101670 1.105033 5.598489 3.269496 4.333665 4.408940 3.803506 4.351148 3.161367 4.404569 4.973464 4.313730 0.000000 3.396487 2.537542 4.445898 3.409612 4.098715 3.326747 1.105331 5.987567 4.089236 5.489659 4.356092 4.392081 4.974034 4.329946 3.235950 4.370823 3.520370 1.791951 0.000000 4.761296 2.516224 5.111660 4.122711 3.297778 3.339936 1.106227 6.884972 4.959541 5.560438 4.930191 3.214408 4.346297 3.481055 3.749316 4.315210 3.110074 1.785645 1.783248 0.000000 4.115681 5.189269 2.531022 3.387997 5.638670 6.229240 6.367709 1.105864 4.088776 3.261319 3.048997 6.719219 5.247190 5.656821 6.310090 6.078521 7.268433 6.228372 6.596727 7.354639 0.000000 3.149769 5.165415 2.521426 3.245079 6.144628 6.161416 5.955404 1.104562 3.404589 4.073875 3.303327 7.194260 6.029726 6.189116 5.970438 6.257483 7.205277 5.820068 5.900021 7.035636 1.790111 0.000000 4.597604 5.845024 2.528415 4.084921 6.372606 7.187002 6.546631 1.106108 3.269957 3.385722 4.206958 7.474386 6.223548 6.133035 7.213452 7.269674 8.167736 6.144976 6.708948 7.588774 1.788545 1.793055 0.000000 4.041966 3.833271 2.547501 3.388677 4.579308 5.589917 3.218313 4.100726 1.104959 3.394711 4.412592 5.390155 5.216201 4.093855 5.730859 6.258700 6.148624 2.358635 3.458776 4.126938 4.975413 4.395758 4.315639 0.000000 4.717138 5.145294 2.514282 4.123622 5.713754 6.885075 4.922280 3.352022 1.106307 3.275553 4.926216 6.665995 6.093840 5.152683 6.986620 7.381770 7.594016 4.117780 5.117956 5.869273 4.321518 3.771438 3.121315 1.785774 0.000000 3.339355 4.545279 2.536926 3.428096 5.686117 6.007654 4.210374 3.306182 1.105230 4.093824 4.344277 6.587700 6.138163 5.424718 5.859271 6.610860 6.755084 3.677423 4.050739 5.262748 4.354981 3.217891 3.484827 1.791773 1.783171 0.000000 5.109269 4.010187 2.541391 3.298193 3.358564 5.467215 5.216950 3.426502 4.089212 1.105420 3.197683 4.388635 2.933923 3.030735 6.075859 5.345525 6.209142 4.944356 5.951698 5.901960 3.212863 4.385822 3.850727 4.358581 4.328886 4.972079 0.000000 5.639453 5.042723 2.516860 4.111890 4.639993 6.737295 5.749929 3.205618 3.415283 1.106450 4.327598 5.664219 4.508649 4.009719 7.215544 6.808389 7.477059 5.164767 6.396042 6.525773 3.367607 4.260131 3.111222 3.829443 3.199310 4.383548 1.786862 0.000000 5.264474 3.779483 2.550085 3.524290 3.132575 5.582566 4.342111 4.080298 3.265911 1.104353 3.951410 4.075475 3.292429 2.327725 6.204234 5.787055 6.146366 3.767285 5.169807 4.959988 4.324860 4.959213 4.335587 3.168053 3.438545 4.321212 1.787681 1.786523 0.000000 1.386807 3.291587 3.279106 2.504656 5.049331 4.079915 3.145003 4.140438 3.076859 5.008543 3.378817 5.764236 5.528427 5.279250 3.615869 4.786612 4.841334 3.348741 2.565317 4.173867 4.862606 3.709305 4.884460 3.200349 4.126848 2.545160 5.504025 5.733520 5.200107 0.000000 C7H20SSi2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.31089999999995 AuxInfo=1/0/N:5,6,7,8,9,10,4,1,2,3/E:(1,2,3,4,5,6)(9,10)/rA:30SSiSiCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s2;s2;s2;s3;s3;s3;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9609194 0.5950029 0.4850635 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= 28708 LenC2= 5969 LenP2D= 18114. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 3.40D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 163 163 163 163 163 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1254.53589310757 -1254.68839479786 -0.152501690291 -1255.01467538884 -0.326280590973 -1255.01248813517 0.002187253670 -1255.01984529173 -0.007357156560 -1255.02025265611 -0.000407364381 -1255.02026414259 -0.000011486481 -1255.02046888977 -0.000204747178 -1255.02046909839 -0.000000208623 -1255.02046919778 -0.000000099389 -1255.02046928327 -0.000000085488 -1255.02046928668 -0.000000003413 -1255.02046928689 -0.000000000212 -1255.02046928692 -0.000000000033 -1255.02046928691 0.000000000014 -1255.02046929 15 1.250331562440e+03 -4.711456103498e+03 1.334536211184e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884737. IVT= 101542 IEndB= 101542 NGot= 402653184 MDV= 311014428 LenX= 311014428 LenY= 310987091 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= 13530 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93791933. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 6.33D-15 1.08D-09 XBig12= 1.79D+02 5.87D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 6.33D-15 1.08D-09 XBig12= 1.81D+01 7.01D-01. 90 vectors produced by pass 2 Test12= 6.33D-15 1.08D-09 XBig12= 1.20D-01 7.09D-02. 90 vectors produced by pass 3 Test12= 6.33D-15 1.08D-09 XBig12= 2.26D-05 6.49D-04. 37 vectors produced by pass 4 Test12= 6.33D-15 1.08D-09 XBig12= 1.43D-09 4.58D-06. 3 vectors produced by pass 5 Test12= 6.33D-15 1.08D-09 XBig12= 4.34D-14 3.68D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 400 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 148.431 0.047 145.938 -0.192 -2.586 128.148 213.984 0.257 251.874 -0.408 -6.372 221.633 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1174.200S Mon Oct 2 21:57:18 2017 -88.07747 -65.43751 -65.43734 -9.90543 -9.87176 -9.87134 -9.87094 -9.87067 -9.86395 -9.86355 -7.67870 -5.70184 -5.69752 -5.68733 -5.05797 -5.05782 -3.46880 -3.46864 -3.46822 -3.46808 -3.46797 -3.46782 -0.69661 -0.64099 -0.63929 -0.61267 -0.60773 -0.60545 -0.60359 -0.56685 -0.42560 -0.41403 -0.37890 -0.36765 -0.36729 -0.36252 -0.35570 -0.35550 -0.35299 -0.34437 -0.34010 -0.33933 -0.33749 -0.33283 -0.32979 -0.32408 -0.27781 -0.27781 -0.26265 -0.25933 -0.24970 -0.24770 -0.18918 -0.01276 0.00712 0.05018 0.05797 0.07179 0.07298 0.07941 0.08050 0.08871 0.10597 0.11296 0.12790 0.12935 0.14262 0.14514 0.15042 0.15963 0.16165 0.16409 0.16892 0.17126 0.18937 0.19034 0.19715 0.20320 0.20536 0.20732 0.21903 0.23370 0.24653 0.25028 0.25605 0.27680 0.28031 0.28236 0.28589 0.29086 0.29339 0.29821 0.32458 0.33005 0.33269 0.34864 0.40321 0.40456 0.41773 0.45662 0.46338 0.48432 0.49738 0.50376 0.50817 0.51762 0.52352 0.52832 0.53347 0.56212 0.58203 0.62425 0.68696 0.71591 0.79942 0.84424 0.86765 0.88771 0.89340 0.91210 0.94147 0.95753 0.97555 1.01774 1.03607 1.06615 1.06688 1.07334 1.09041 1.10094 1.10440 1.11543 1.11682 1.12094 1.12889 1.14798 1.16467 1.20193 1.23626 1.25132 1.27233 1.29851 4.98968 4.99941 5.01940 5.04225 5.04834 5.07754 5.15508 5.17166 5.17662 5.58302 5.66211 7.40410 22.58314 22.59814 22.60475 22.60661 22.61409 22.61608 22.63062 142.93203 143.02668 191.62899 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 S Si Si C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.030874 1.338779 1.342981 -1.241901 -1.009846 -1.000955 -1.017033 -1.003146 -1.020643 -1.011445 0.308194 0.237573 0.229747 0.233680 0.256516 0.230046 0.227688 0.232071 0.233516 0.239768 0.229992 0.256354 0.228437 0.234367 0.239628 0.235995 0.231369 0.238268 0.230278 0.100598 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 S Si Si C C C C C C C 0.069725 1.338779 1.342981 -0.933707 -0.308847 -0.286706 -0.311678 -0.288363 -0.310653 -0.311531 0.00000 6.29320073e-05 6.41141376e-01 2.43566723e-01 1.48431131e+02 4.67670519e-02 1.45937866e+02 -1.91615005e-01 -2.58638985e+00 1.28147606e+02 -22.2398 -15.8126 -0.0011 0.0019 0.0022 2.7436 18.8442 46.3925 88.9436 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -18.9303 46.3162 88.9004 104.2631 111.3234 119.7851 126.3108 129.5506 136.0800 141.4107 157.5808 164.0413 174.2411 177.6456 198.8115 201.7186 211.0382 212.8424 233.2705 259.0051 277.3298 332.8620 499.1142 583.8856 602.2350 676.1127 684.4310 688.0431 690.1262 692.3136 735.7642 739.9861 759.1061 782.3262 800.0158 813.7150 821.9418 851.8793 884.4609 895.8263 903.7671 907.1992 909.8795 929.4541 1077.3879 1171.4652 1284.8551 1285.6768 1289.2120 1293.1926 1297.4446 1306.1104 1434.2921 1438.3751 1441.0326 1442.6679 1448.5651 1450.0301 1451.8481 1453.1276 1456.5489 1459.5600 1462.3356 1468.2989 2428.8158 2978.9088 2979.4722 2980.2112 2981.5034 2981.6063 2982.6690 2991.6723 3077.0234 3078.8369 3079.4873 3080.3066 3081.1971 3082.0095 3088.3369 3090.2702 3091.6672 3093.0617 3093.4312 3096.3446 2.7447 3.3112 1.0473 1.3012 1.5476 1.1007 1.0820 1.9421 3.1628 1.2246 2.3460 1.6816 3.3120 2.1882 2.3432 2.4954 2.2967 2.4971 1.2140 2.7151 3.8971 3.9194 3.7036 3.9744 4.4987 4.2157 3.3012 3.1851 3.4655 2.9396 1.1864 1.1700 2.0567 1.3323 1.2316 1.7065 1.3783 1.2792 1.4484 1.4578 1.5219 1.5710 1.6774 1.5802 1.2183 1.0981 1.2071 1.2050 1.2017 1.2010 1.1918 1.1897 1.0526 1.0545 1.0531 1.0524 1.0499 1.0543 1.0521 1.0525 1.0516 1.0490 1.0496 1.0474 1.0381 1.0341 1.0341 1.0343 1.0343 1.0345 1.0345 1.0810 1.0986 1.0981 1.0982 1.0974 1.0976 1.0972 1.0987 1.0984 1.0980 1.0983 1.0983 1.0972 0.0006 0.0042 0.0049 0.0083 0.0113 0.0093 0.0102 0.0192 0.0345 0.0144 0.0343 0.0267 0.0592 0.0407 0.0546 0.0598 0.0603 0.0667 0.0389 0.1073 0.1766 0.2559 0.5436 0.7983 0.9613 1.1354 0.9111 0.8884 0.9725 0.8301 0.3784 0.3775 0.6983 0.4804 0.4644 0.6657 0.5486 0.5469 0.6676 0.6893 0.7324 0.7618 0.8182 0.8043 0.8332 0.8879 1.1741 1.1736 1.1768 1.1834 1.1820 1.1958 1.2758 1.2855 1.2884 1.2905 1.2980 1.3060 1.3067 1.3095 1.3145 1.3167 1.3224 1.3305 3.6083 5.4069 5.4086 5.4124 5.4170 5.4184 5.4222 5.7002 6.1285 6.1329 6.1358 6.1351 6.1397 6.1405 6.1742 6.1805 6.1836 6.1911 6.1923 6.1980 0.0103 0.2040 0.2512 0.0187 0.0120 0.0466 0.1401 0.9883 2.1702 0.4523 0.6694 0.6053 2.2044 0.1160 6.1439 2.2653 0.3800 2.8320 12.0509 19.6616 2.5260 2.4150 5.0198 3.6257 3.4294 6.3523 0.4434 6.1454 13.6758 14.7809 0.0392 0.1872 2.3382 0.1076 7.1921 4.7492 10.5113 15.5032 29.8701 1.3824 105.6967 152.3495 361.9804 79.9213 35.8714 3.9486 0.9611 16.0539 69.9577 87.2441 44.0956 13.9900 1.8798 2.9352 3.3853 4.7387 0.3671 1.4712 1.6949 9.1860 15.3153 23.3077 18.7241 5.6690 21.2693 18.1874 15.3241 3.5110 15.6258 30.9052 13.9810 3.1273 11.1941 5.5719 7.4851 15.5766 51.2739 28.4366 12.3577 12.2633 10.4054 6.2316 21.6375 30.9248 16 14 14 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.01 0.00 -0.01 0.02 0.00 0.01 -0.02 0.00 0.00 0.01 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