Gaussian 09 GINC-KIMIK2026 CBGUSER 000092302 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 263.12116099999986 0 1 AuxInfo=1/0/N:14,15,18,19,16,17,12,13,10,11,8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,19.4/rA:34P4OOOO1C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s6;s7;s6;s7;s8;s9;s8;s9;s10;s11;s12s16;s13s17;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20071.inp" -scrdir="/scratch/" chk=000092302.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000092302 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 31 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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 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 R30 R31 R32 R33 R34 R35 1 1 1 1 2 3 4 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 19 2 3 4 5 6 7 34 8 10 9 11 12 14 13 15 16 20 17 21 18 22 19 23 24 25 26 27 28 29 18 30 19 31 32 33 1.6187 1.6153 1.6199 1.5022 1.3625 1.3689 0.9808 1.395 1.3949 1.3917 1.3918 1.3949 1.493 1.3949 1.4931 1.3949 1.0837 1.3949 1.0836 1.3949 1.0868 1.3949 1.0868 1.095 1.0951 1.0953 1.095 1.0949 1.0953 1.3946 1.0862 1.3947 1.0861 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A56 A57 2 2 2 3 3 4 1 1 1 2 2 8 3 3 9 6 6 12 7 7 13 6 6 16 7 7 17 8 8 18 9 9 19 8 8 8 24 24 25 9 9 9 27 27 28 10 10 18 11 11 19 12 12 16 13 13 17 1 1 1 1 1 1 2 3 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 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 3 4 5 4 5 5 6 7 34 8 10 10 9 11 11 12 14 14 13 15 15 16 20 20 17 21 21 18 22 22 19 23 23 24 25 26 25 26 26 27 28 29 28 29 29 18 30 30 19 31 31 16 32 32 17 33 33 103.7798 103.4167 115.9163 102.2406 115.2456 114.5091 125.2552 124.8984 118.8294 120.7553 119.2487 119.9961 120.5394 119.0106 120.4501 119.9894 120.7409 119.2697 119.7677 120.9604 119.2719 120.0036 122.9176 117.0787 119.7781 123.1555 117.0657 120.0068 120.9232 119.0701 120.0075 120.9276 119.0649 110.2876 110.3072 111.971 109.1097 107.5591 107.4997 110.2997 110.2978 111.9602 109.1424 107.5099 107.5249 119.9997 120.037 119.9633 119.9985 120.0387 119.9627 120.0044 120.0082 119.9874 119.9981 120.0143 119.9875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 5 2 4 5 2 3 5 1 1 1 1 2 2 10 10 2 2 8 8 3 3 11 11 3 3 9 9 6 6 14 14 6 6 6 12 12 12 7 7 15 15 7 7 7 13 13 13 6 6 20 20 7 7 21 21 8 8 22 22 9 9 23 23 10 10 30 30 11 11 31 31 1 1 1 1 1 1 1 1 1 2 2 3 3 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 2 2 2 3 3 3 4 4 4 6 6 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 14 14 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 6 6 6 7 7 7 34 34 34 8 10 9 11 12 14 12 14 16 20 16 20 13 15 13 15 17 21 17 21 18 22 18 22 24 25 26 24 25 26 19 23 19 23 27 28 29 27 28 29 18 30 18 30 19 31 19 31 16 32 16 32 17 33 17 33 12 32 12 32 13 33 13 33 -172.5981 -66.1631 59.9993 -67.8302 -175.148 59.9891 174.3365 -78.0663 47.2823 -179.9969 0.0065 -179.9914 0.0112 179.9811 -0.0021 -0.0224 179.9945 -179.9746 0.0575 0.0287 -179.9391 179.9921 -0.0018 -0.0105 179.9956 -179.9874 0.3248 0.0152 -179.6726 0.0124 179.9958 179.9958 -0.0208 -60.9656 59.6289 179.3008 119.0511 -120.3544 -0.6825 0.0029 179.9913 179.9969 -0.0147 -60.2336 60.4035 -179.9062 119.7725 -119.5905 0.0998 -0.0251 -179.9954 179.9445 -0.0257 -0.0122 -179.9169 179.6943 -0.2104 -0.0088 179.9954 -179.9926 0.0117 0.0 179.9804 -179.9886 -0.0082 0.0152 -179.9891 179.9854 -0.0188 0.0047 -179.9757 179.9095 -0.0709 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 175 204 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 34 34 34 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= 11026 NPrTT= 55721 LenC2= 9712 LenP2D= 30683. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 6.51D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00146 0.00228 0.00258 0.00675 0.00945 0.01421 0.01646 0.01669 0.02145 0.02146 0.02157 0.02157 0.02158 0.02158 0.02160 0.02167 0.02177 0.02180 0.02185 0.02209 0.02272 0.02295 0.02569 0.02679 0.02850 0.07218 0.07246 0.07358 0.07368 0.12710 0.12892 0.14227 0.14901 0.15728 0.15935 0.15996 0.16000 0.16000 0.16001 0.16004 0.16016 0.16032 0.16055 0.16104 0.16163 0.16239 0.16579 0.17239 0.20370 0.20708 0.22009 0.22077 0.22517 0.22607 0.23280 0.24569 0.24853 0.25045 0.25809 0.28434 0.31370 0.33273 0.34058 0.34210 0.34219 0.34248 0.34266 0.34348 0.34814 0.35163 0.35196 0.35268 0.35271 0.35300 0.35433 0.35574 0.36779 0.38662 0.42263 0.42603 0.42896 0.43145 0.46080 0.46485 0.46501 0.46534 0.46587 0.46804 0.47274 0.48423 0.49747 0.51149 0.52112 0.53748 0.54989 0.72741 RFO step: Lambda=-4.11810726D-08. 1 2 3 0.00243038 0.00000201 0.00000000 0.00000107 0.00000001 0.00000001 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 R30 R31 R32 R33 R34 R35 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 A56 A57 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 3.26431 3.25396 3.24682 3.00117 2.71719 2.71810 1.87428 2.67913 2.66231 2.67876 2.66287 2.67939 2.86114 2.67904 2.86072 2.66934 2.06843 2.66939 2.06848 2.67222 2.07180 2.67209 2.07180 2.08862 2.08941 2.08430 2.08909 2.08823 2.08414 2.67139 2.06922 2.67113 2.06933 2.06994 2.06991 1.72768 1.77260 2.07802 1.74943 2.06345 2.01583 2.12291 2.12121 1.98359 2.04065 2.09027 2.15052 2.03638 2.09445 2.15024 2.03409 2.11285 2.13624 2.03451 2.11186 2.13679 2.07320 2.09201 2.11795 2.07264 2.09373 2.11680 2.12168 2.07068 2.09081 2.12189 2.07012 2.09116 1.93628 1.94031 1.93625 1.85874 1.89818 1.89164 1.93176 1.94111 1.93638 1.85945 1.89783 1.89502 2.08998 2.09014 2.10306 2.09084 2.08965 2.10269 2.09685 2.09098 2.09535 2.09618 2.09114 2.09586 3.13474 -1.35995 0.87500 -1.31329 -3.12106 0.95602 2.71057 -1.80149 0.43627 1.99781 -1.20532 2.07454 -1.13459 3.06855 -0.07681 -0.00919 3.12864 -3.07413 0.07488 0.00188 -3.13231 3.06205 -0.08649 -0.00964 3.12501 -3.06814 0.07923 0.00132 -3.13450 0.00909 -3.13792 -3.12868 0.00749 -0.96223 1.10271 -3.07413 2.17537 -2.04287 0.06347 0.00978 -3.13869 -3.12476 0.00995 -0.99197 1.07146 -3.10047 2.14226 -2.07750 0.03376 0.00582 -3.13785 3.13989 -0.00378 0.00717 -3.13797 -3.14028 -0.00224 -0.00188 3.13749 -3.13799 0.00138 -0.00180 3.13769 -3.13643 0.00306 -0.00584 3.13798 3.13785 -0.00152 -0.00697 3.13673 3.13820 -0.00128 0.00001 0.00004 0.00004 -0.00003 -0.00005 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00003 0.00002 0.00002 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00011 0.00006 -0.00017 -0.00003 0.00011 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00009 0.00002 -0.00002 0.00008 -0.00026 -0.00012 0.00015 -0.00016 0.00014 0.00002 0.00007 -0.00005 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00004 -0.00005 -0.00004 0.00007 -0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00005 0.00000 -0.00001 0.00003 0.00000 -0.00006 0.00004 -0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00074 -0.00071 -0.00068 0.00076 0.00076 0.00065 0.00001 0.00004 0.00008 0.00209 0.00215 -0.00022 -0.00027 0.00009 0.00008 0.00002 0.00002 -0.00012 -0.00007 -0.00007 -0.00001 -0.00001 0.00015 0.00004 0.00020 -0.00003 -0.00006 -0.00008 -0.00011 -0.00004 -0.00001 -0.00003 0.00000 0.00050 0.00052 0.00051 0.00049 0.00051 0.00050 0.00000 0.00002 -0.00017 -0.00014 0.00111 0.00117 0.00108 0.00128 0.00134 0.00125 0.00012 0.00005 0.00007 0.00000 0.00008 0.00005 0.00011 0.00007 0.00010 0.00000 0.00007 -0.00004 0.00001 -0.00003 -0.00002 -0.00006 -0.00014 -0.00004 -0.00007 0.00003 -0.00005 -0.00001 -0.00001 0.00003 -0.00003 0.00005 0.00008 0.00000 -0.00011 0.00000 0.00002 0.00002 0.00002 -0.00003 0.00001 0.00000 0.00001 0.00002 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00008 0.00010 0.00004 -0.00001 -0.00006 0.00014 0.00007 -0.00005 0.00003 0.00003 -0.00006 -0.00010 0.00010 0.00000 0.00005 0.00001 -0.00006 0.00000 0.00003 -0.00003 0.00002 -0.00002 -0.00001 -0.00001 0.00003 -0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00002 -0.00003 0.00000 -0.00002 0.00003 0.00002 0.00000 0.00004 0.00001 -0.00003 0.00000 0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00003 -0.00001 0.00020 0.00023 0.00014 -0.00065 -0.00058 -0.00052 0.00162 0.00162 0.00160 0.00025 0.00021 0.00113 0.00123 0.00005 0.00008 0.00008 0.00011 -0.00001 -0.00008 -0.00005 -0.00011 0.00012 0.00008 0.00002 -0.00003 -0.00004 -0.00004 0.00006 0.00006 0.00003 -0.00003 0.00000 -0.00006 -0.00008 -0.00007 -0.00008 -0.00005 -0.00003 -0.00005 -0.00005 -0.00003 0.00000 0.00001 0.00108 0.00110 0.00105 0.00103 0.00106 0.00101 -0.00010 0.00000 -0.00004 0.00007 -0.00010 -0.00003 -0.00011 -0.00004 -0.00017 0.00000 -0.00012 0.00006 0.00000 0.00003 -0.00001 0.00001 0.00021 0.00004 0.00010 -0.00007 0.00007 0.00005 0.00000 -0.00003 0.00009 0.00011 -0.00008 -0.00004 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00002 0.00002 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00003 0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00004 -0.00009 0.00001 0.00006 -0.00003 0.00001 -0.00012 -0.00005 0.00011 -0.00013 0.00017 -0.00004 -0.00003 0.00005 -0.00002 0.00006 0.00000 -0.00006 0.00001 0.00007 -0.00008 -0.00002 0.00005 -0.00003 0.00000 0.00003 -0.00004 -0.00002 -0.00002 0.00004 0.00001 -0.00002 0.00001 -0.00003 0.00003 -0.00001 0.00003 0.00001 -0.00003 0.00009 0.00001 -0.00004 0.00002 0.00002 -0.00009 0.00005 -0.00004 -0.00002 0.00001 -0.00002 0.00001 -0.00003 0.00004 -0.00001 -0.00002 0.00003 -0.00001 -0.00054 -0.00049 -0.00054 0.00011 0.00018 0.00013 0.00163 0.00167 0.00168 0.00233 0.00236 0.00091 0.00096 0.00014 0.00017 0.00011 0.00013 -0.00014 -0.00015 -0.00011 -0.00012 0.00011 0.00023 0.00006 0.00018 -0.00007 -0.00009 -0.00002 -0.00004 -0.00001 -0.00004 -0.00004 -0.00006 0.00042 0.00045 0.00043 0.00044 0.00048 0.00045 -0.00005 -0.00001 -0.00017 -0.00013 0.00218 0.00227 0.00213 0.00231 0.00240 0.00226 0.00002 0.00006 0.00003 0.00006 -0.00002 0.00002 0.00000 0.00004 -0.00007 0.00000 -0.00005 0.00002 0.00001 0.00000 -0.00003 -0.00004 0.00007 0.00000 0.00003 -0.00004 0.00003 0.00004 -0.00001 0.00000 3.26440 3.25407 3.24673 3.00113 2.71720 2.71811 1.87428 2.67914 2.66233 2.67874 2.66289 2.67939 2.86115 2.67906 2.86074 2.66934 2.06843 2.66939 2.06849 2.67221 2.07180 2.67209 2.07179 2.08861 2.08942 2.08432 2.08906 2.08826 2.08415 2.67140 2.06923 2.67113 2.06934 2.06994 2.06991 1.72772 1.77251 2.07802 1.74949 2.06342 2.01585 2.12279 2.12116 1.98370 2.04052 2.09044 2.15047 2.03635 2.09450 2.15023 2.03415 2.11285 2.13618 2.03453 2.11193 2.13671 2.07318 2.09206 2.11792 2.07265 2.09376 2.11677 2.12166 2.07066 2.09085 2.12189 2.07010 2.09117 1.93625 1.94033 1.93623 1.85877 1.89819 1.89162 1.93185 1.94111 1.93634 1.85948 1.89785 1.89493 2.09003 2.09010 2.10305 2.09085 2.08962 2.10270 2.09682 2.09102 2.09534 2.09616 2.09117 2.09585 3.13420 -1.36044 0.87446 -1.31318 -3.12089 0.95616 2.71219 -1.79982 0.43795 2.00014 -1.20296 2.07545 -1.13363 3.06869 -0.07664 -0.00908 3.12877 -3.07426 0.07473 0.00176 -3.13243 3.06216 -0.08626 -0.00958 3.12518 -3.06822 0.07913 0.00130 -3.13454 0.00908 -3.13796 -3.12872 0.00743 -0.96182 1.10317 -3.07370 2.17581 -2.04239 0.06393 0.00973 -3.13871 -3.12493 0.00982 -0.98979 1.07373 -3.09834 2.14457 -2.07510 0.03602 0.00584 -3.13780 3.13992 -0.00372 0.00715 -3.13795 -3.14028 -0.00220 -0.00196 3.13749 -3.13804 0.00140 -0.00179 3.13769 -3.13646 0.00302 -0.00577 3.13798 3.13789 -0.00155 -0.00694 3.13677 3.13819 -0.00128 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000010 0.008899 0.002430 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.306579e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 1 2 3 4 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 19 2 3 4 5 6 7 34 8 10 9 11 12 14 13 15 16 20 17 21 18 22 19 23 24 25 26 27 28 29 18 30 19 31 32 33 1.7274 1.7219 1.7181 1.5881 1.4379 1.4384 0.9918 1.4177 1.4088 1.4175 1.4091 1.4179 1.514 1.4177 1.5138 1.4126 1.0946 1.4126 1.0946 1.4141 1.0963 1.414 1.0963 1.1053 1.1057 1.103 1.1055 1.105 1.1029 1.4136 1.095 1.4135 1.095 1.0954 1.0953 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 2 2 2 3 3 4 1 1 1 2 2 8 3 3 9 6 6 12 7 7 13 6 6 16 7 7 17 8 8 18 9 9 19 8 8 8 24 24 25 9 9 9 27 27 28 10 10 18 11 11 19 12 12 16 13 13 17 1 1 1 1 1 1 2 3 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 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 3 4 5 4 5 5 6 7 34 8 10 10 9 11 11 12 14 14 13 15 15 16 20 20 17 21 21 18 22 22 19 23 23 24 25 26 25 26 26 27 28 29 28 29 29 18 30 30 19 31 31 16 32 32 17 33 33 98.9888 101.5624 119.0615 100.2347 118.2272 115.4987 121.634 121.5366 113.6513 116.9205 119.7635 123.2155 116.6761 120.0031 123.1999 116.5447 121.0573 122.3976 116.5689 121.0007 122.4291 118.7856 119.8633 121.3498 118.7536 119.9617 121.2839 121.5632 118.6415 119.7946 121.5752 118.6092 119.8145 110.9405 111.1716 110.9388 106.4981 108.7578 108.3832 110.6816 111.2172 110.9463 106.5388 108.7377 108.5768 119.7471 119.7563 120.4965 119.7963 119.728 120.4753 120.1409 119.8041 120.0549 120.1025 119.8135 120.0839 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 5 2 4 5 2 3 5 1 1 1 1 2 2 10 10 2 2 8 8 3 3 11 11 3 3 9 9 6 6 14 14 6 6 6 12 12 12 7 7 15 15 7 7 7 13 13 13 6 6 20 20 7 7 21 21 8 8 22 22 9 9 23 23 10 10 30 30 11 11 31 1 1 1 1 1 1 1 1 1 2 2 3 3 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 2 2 2 3 3 3 4 4 4 6 6 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 14 14 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 6 6 6 7 7 7 34 34 34 8 10 9 11 12 14 12 14 16 20 16 20 13 15 13 15 17 21 17 21 18 22 18 22 24 25 26 24 25 26 19 23 19 23 27 28 29 27 28 29 18 30 18 30 19 31 19 31 16 32 16 32 17 33 17 33 12 32 12 32 13 33 13 179.6076 -77.9195 50.1336 -75.2458 -178.8238 54.7762 155.304 -103.2177 24.9962 114.466 -69.0599 118.8624 -65.0073 175.8149 -4.4009 -0.5264 179.2578 -176.1344 4.2901 0.1075 -179.468 175.4426 -4.9554 -0.5523 179.0496 -175.7917 4.5394 0.0756 -179.5934 0.5208 -179.7897 -179.2602 0.4292 -55.132 63.1809 -176.1348 124.6394 -117.0478 3.6366 0.5603 -179.8339 -179.0355 0.5703 -56.8359 61.3901 -177.644 122.7422 -119.0317 1.9342 0.3336 -179.7857 179.9025 -0.2169 0.4108 -179.7926 -179.9248 -0.1282 -0.108 179.7651 -179.7939 0.0792 -0.103 179.7765 -179.7041 0.1754 -0.3345 179.7928 179.7858 -0.087 -0.3993 179.7215 179.8057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 263.12116099999986 AuxInfo=1/0/N:14,15,18,19,16,17,12,13,10,11,8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,19.4/rA:34P4OOOO1C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s6;s7;s6;s7;s8;s9;s8;s9;s10;s11;s12s16;s13s17;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.618685 0.000000 1.615306 2.544590 0.000000 1.619886 2.541846 2.518487 0.000000 1.502151 2.646132 2.633518 2.626662 0.000000 2.649998 1.362473 3.865777 3.168212 3.306626 0.000000 2.648248 3.186030 1.368893 3.850541 3.288923 4.523877 0.000000 3.926189 2.397173 4.905748 4.428892 4.615203 1.395048 5.361483 0.000000 3.920320 4.438753 2.397212 4.878715 4.592829 5.789910 1.391667 6.522502 0.000000 2.980196 2.378915 4.500970 3.137099 3.209932 1.394893 5.342190 2.416112 6.668029 0.000000 2.969987 3.162693 2.378861 4.489673 3.184647 4.316839 1.391811 5.030569 2.416011 5.158108 0.000000 5.065946 3.665816 6.204879 5.384663 5.570615 2.416037 6.715369 1.394900 7.905690 2.789639 6.320250 0.000000 5.058542 5.399667 3.665844 6.180787 5.544999 6.694575 2.410392 7.277454 1.394879 7.651485 2.789578 8.650441 0.000000 4.468655 2.857147 4.996156 5.135251 5.341355 2.510874 5.166889 1.493000 6.120601 3.789554 4.831279 2.492235 6.701078 0.000000 4.466044 5.136065 2.857158 4.962462 5.323675 6.483329 2.510777 7.264843 1.493097 7.287967 3.789515 8.637206 2.492330 6.897384 0.000000 4.374029 3.654029 5.890202 4.384441 4.476291 2.416113 6.700050 2.789882 8.026237 1.394943 6.422264 2.415847 8.967406 4.282800 8.656754 0.000000 4.363689 4.411116 3.653974 5.878633 4.449256 5.470935 2.410636 5.977209 2.789863 6.378902 1.394872 7.230365 2.415910 5.548522 4.282880 7.565805 0.000000 5.246123 4.152174 6.619183 5.366372 5.513617 2.789781 7.291623 2.416098 8.569556 2.415849 6.922020 1.394874 9.410382 3.777270 9.256366 1.394643 7.939442 0.000000 5.236951 5.388365 4.152256 6.601570 5.486190 6.559097 2.783446 7.039439 2.416139 7.527249 2.415863 8.349827 1.394932 6.447246 3.777425 8.764999 1.394747 9.129862 0.000000 2.615561 2.664191 4.222145 2.609962 2.581749 2.182485 5.183510 3.416860 6.508899 1.083742 5.113188 3.872365 7.565534 4.689541 7.051463 2.120545 6.404504 3.377293 7.520879 0.000000 2.604901 2.639027 2.664144 4.219269 2.561288 3.587333 2.181953 4.347328 3.416643 4.321606 1.083578 5.543745 3.872126 4.384280 4.689405 5.523640 2.120204 6.044703 3.377074 4.312690 0.000000 6.041715 4.556874 7.068477 6.382364 6.586797 3.407114 7.479136 2.164491 8.600291 3.876350 7.037100 1.086815 9.254590 2.708756 9.350091 3.394359 7.823419 2.144760 8.903271 4.958784 6.306539 0.000000 6.035064 6.395176 4.556959 7.041967 6.561481 7.700531 3.402049 8.246026 2.164537 8.676913 3.876311 9.627225 1.086838 7.585867 2.708927 9.998783 3.394432 10.424548 2.144774 8.582905 4.958564 10.196575 0.000000 4.365384 2.855665 4.661124 4.834713 5.487309 2.825482 4.912284 2.135837 5.721074 4.137218 4.863593 3.205558 6.394897 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3.714714 6.254514 5.014086 5.597089 2.411849 7.001603 1.417873 7.286355 2.824572 7.803130 0.000000 5.008631 4.954042 3.712754 6.269851 5.660916 6.188876 2.411839 7.132622 1.417686 6.651103 2.824644 8.353207 0.000000 4.033691 2.851590 4.797019 3.641927 5.267472 2.552858 5.742513 1.514049 5.860226 3.866904 6.863881 2.569652 7.114751 0.000000 4.082049 3.673960 2.845201 4.812721 5.351645 4.947605 2.551784 5.483042 1.513829 5.892201 3.866209 6.811595 2.569682 5.038367 0.000000 4.733793 3.745653 6.165689 5.399725 4.674473 2.428305 6.610720 2.866116 7.120406 1.412554 6.998403 2.450614 7.958681 4.379924 7.147481 0.000000 4.708991 5.269165 3.747837 6.176693 4.662357 6.419497 2.428185 7.653563 2.865313 6.515284 1.412580 8.798468 2.449959 7.950326 4.378849 7.848252 0.000000 5.387915 4.228373 6.791192 5.693598 5.618559 2.792381 7.392587 2.471632 7.781587 2.444432 7.977963 1.414080 8.721882 3.870785 7.542212 1.413640 8.891403 0.000000 5.386907 5.593548 4.228912 6.805017 5.653329 6.769117 2.792855 7.886190 2.471551 6.988159 2.444941 9.048723 1.414011 8.059809 3.870688 8.295342 1.413499 9.235978 0.000000 3.255490 2.685580 4.538898 4.487096 2.918989 2.172223 4.754742 3.466265 5.446414 1.094564 4.918228 3.918848 6.192927 4.724994 5.846263 2.191384 5.740622 3.446089 6.329554 0.000000 3.195027 4.343354 2.692887 4.548283 2.805141 5.440765 2.173574 6.697560 3.466930 5.539639 1.094592 7.835420 3.918987 7.049211 4.725255 6.890329 2.190737 7.926142 3.446019 4.780863 0.000000 5.862525 4.596333 7.054766 5.657799 6.571725 3.408193 7.866783 2.168538 8.069730 3.920911 8.753937 1.096348 9.167639 2.772699 7.435741 3.442062 9.763663 2.177680 9.952778 5.015192 8.811877 0.000000 5.892666 5.621196 4.593008 7.070311 6.654970 6.796634 3.407885 7.616174 2.168015 7.313483 3.920985 8.806870 1.096348 7.505135 2.772457 8.557406 3.441675 9.231368 2.177832 6.939326 5.015330 9.553399 0.000000 3.518811 2.797145 4.260051 2.748720 4.822205 2.842396 5.401512 2.170269 5.681482 4.187923 6.516560 3.320523 7.029722 1.105250 4.920259 4.873362 7.712020 4.524621 7.933720 4.914874 6.611511 3.581778 7.514284 0.000000 4.184951 2.845650 4.583245 4.036744 5.552371 2.898791 5.352586 2.173487 5.220649 4.235780 6.577483 3.280872 6.417725 1.105669 4.233329 4.889296 7.548426 4.503606 7.479064 4.983362 6.930215 3.508724 6.687668 1.771485 0.000000 5.079518 3.941048 5.853566 4.498120 6.265813 3.464143 6.825010 2.168514 6.889042 4.653275 7.962957 2.674055 8.132387 1.102965 5.962269 4.895316 9.046618 4.084754 9.121643 5.605142 8.138250 2.417744 8.458646 1.795028 1.791154 0.000000 3.606283 2.818998 2.813703 4.301433 4.962955 3.976453 2.847988 4.418957 2.167004 5.001572 4.189426 5.728834 3.307549 4.009032 1.105498 6.191707 4.866517 6.496161 4.512649 5.101583 4.921778 6.340218 3.563487 4.013390 3.194358 4.944369 0.000000 4.189240 4.058700 2.811231 4.565236 5.559658 5.378017 2.885966 5.789175 2.173391 6.448220 4.227630 7.172152 3.292371 5.118690 1.105045 7.711816 4.889797 8.022590 4.512756 6.456940 4.971498 7.722278 3.527064 4.802541 4.378399 5.985127 1.771654 0.000000 5.140836 4.553983 3.935060 5.872543 6.377023 5.710344 3.463852 6.150580 2.168348 6.622729 4.653416 7.406392 2.673800 5.664667 1.102878 7.804944 4.894791 8.146397 4.084694 6.601165 5.606238 7.967804 2.416545 5.685959 4.729264 6.499784 1.794934 1.792758 0.000000 5.464100 4.632367 6.904401 6.248056 5.125548 3.422837 7.231073 3.961094 7.792120 2.174768 7.438298 3.445622 8.511646 5.474857 7.966290 1.094985 8.190052 2.183681 8.699549 2.525519 7.265745 4.349770 9.132285 5.945725 5.964659 5.971766 7.061748 8.586406 8.607569 0.000000 5.427822 6.101857 4.635413 6.913694 5.089375 7.159661 3.422714 8.459479 3.960351 7.087268 2.174536 9.538954 3.445023 8.862472 5.473834 8.368837 1.095045 9.508097 2.183377 6.205314 2.524041 10.542989 4.349521 8.612721 8.523356 9.964008 5.938618 5.965315 5.971385 8.589519 0.000000 6.456207 5.323463 7.883607 6.699765 6.603498 3.887721 8.475383 3.457345 8.849309 3.438104 9.027607 2.176971 9.755263 4.745258 8.592802 2.179271 9.910455 1.095365 10.251506 4.356531 8.953498 2.503284 10.236970 5.435785 5.399339 4.766705 7.535770 9.082500 9.156322 2.517925 10.492428 0.000000 6.456142 6.598851 5.323916 7.897374 6.643321 7.714742 3.888176 8.834961 3.457264 7.851265 3.438631 9.950332 2.176994 9.040155 4.745281 9.107150 2.179441 10.079077 1.095347 7.155277 4.356253 10.856655 2.503693 8.967405 8.416973 10.088476 5.420731 5.412480 4.766625 9.441983 2.517936 11.063586 0.000000 2.302822 3.542028 3.204188 0.991825 2.891009 4.146324 4.567106 4.599045 5.605192 4.895473 5.125667 5.674534 6.909751 4.492906 5.632449 5.915623 6.537211 6.254054 7.311591 4.982195 4.689787 6.303151 7.772918 3.555184 4.979013 5.261613 5.214910 5.316847 6.713284 6.677137 7.168047 7.208674 8.397793 0.000000 0.6101431 0.1931549 0.1911082 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= 219 219 219 219 220 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 11026 NPrTT= 55721 LenC2= 9716 LenP2D= 30542. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 7.40D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 219 219 219 219 220 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1182.84623013999 -1182.72039211858 0.125838021404 -1183.12043019910 -0.400038080521 -1182.32027451753 0.800155681577 -1183.39535428442 -1.075079766895 -1183.43248992317 -0.037135638750 -1183.43979452855 -0.007304605376 -1183.44023494704 -0.000440418495 -1183.44028625491 -0.000051307871 -1183.44028952033 -0.000003265421 -1183.44021574411 0.000073776222 -1183.44021583136 -0.000000087251 -1183.44021615822 -0.000000326860 -1183.44021636663 -0.000000208408 -1183.44021639619 -0.000000029554 -1183.44021639709 -0.000000000907 -1183.44021639724 -0.000000000151 -1183.44021639726 -0.000000000018 -1183.44021640 18 1.180040851912e+03 -5.952211929107e+03 2.001322447967e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 939524096 MDV= 598572120 LenX= 598572120 LenY= 598519695 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.41667514e-01 2.83040263e-02 6.43555582e-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 31 32 33 34 15 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001904116 -0.007734442 0.008113212 0.019229643 0.037897607 0.031846366 0.026507929 -0.018877927 0.041543486 -0.016813161 -0.029931196 0.032435948 -0.002302601 -0.016354336 -0.084206785 -0.037584718 -0.007565619 -0.011414681 0.008783293 0.025379858 -0.017699599 0.009822199 0.018756156 0.010975850 0.012151358 -0.012774605 0.017095190 -0.009927296 -0.009995627 -0.006767678 -0.002647993 0.013226063 -0.011536554 -0.008403551 -0.003175639 -0.003301942 0.002507448 0.007684094 -0.005528044 0.004960020 0.004665456 0.003202698 0.000943500 -0.005182406 0.005333897 -0.005000701 -0.004843106 -0.003256621 -0.001235961 0.006010218 -0.005587568 -0.014565935 0.001679517 -0.002031132 0.008976676 0.010538157 -0.004638934 0.005922530 -0.004301181 -0.001801609 -0.006636666 -0.003526333 -0.001911101 0.000967845 0.005665068 0.003106330 0.004087261 -0.002498825 0.004436326 0.007026369 -0.000505561 0.004385921 0.008112691 0.001989938 -0.000440325 -0.004032803 0.003052822 0.000767255 -0.004556979 -0.004291616 0.005434351 -0.002194110 -0.007871820 0.001472705 0.004539477 0.002127748 0.000468020 -0.002452927 -0.004668042 -0.003014788 -0.002424125 0.003376510 -0.004477653 -0.006439208 0.000837149 -0.000843855 0.004139146 0.004708443 -0.001970925 0.000445466 -0.003496521 -0.000187764 0.084206785 0.014436462 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1183.48279895131 -1183.48293527068 -0.000136319364 -1183.48293288199 0.000002388693 -1183.48275631653 0.000176565452 -1183.48275675684 -0.000000440310 -1183.48275656135 0.000000195493 -1183.48275700235 -0.000000440997 -1183.48275704502 -0.000000042668 -1183.48275704726 -0.000000002245 -1183.48275704767 -0.000000000405 -1183.48275704768 -0.000000000010 -1183.48275704768 0.000000000000 -1183.48275705 12 1.178224779999e+03 -5.881016858318e+03 1.967277919047e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 939524096 MDV= 598572120 LenX= 598572120 LenY= 598519695 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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1.06776 1.28757 0.32607 0.41947 0.50616 1.13239 0.85935 0.93895 0.95454 0.98652 1.21668 1.21331 0.31590 0.45892 0.45648 1.13238 0.85946 0.94257 0.94758 1.27861 1.01947 1.13563 0.54843 0.28458 0.48988 1.13275 0.85901 0.96974 1.00595 1.17961 1.16253 0.96305 0.47221 0.47519 0.34830 1.17446 0.81390 0.76874 0.36525 0.72105 0.84014 0.96256 -0.02313 0.20881 -0.06140 1.17446 0.81390 0.76910 0.36366 0.78925 0.83725 0.89700 0.14283 -0.00740 -0.00662 1.17441 0.81397 0.75985 0.38850 0.89894 0.77844 0.90013 -0.07948 0.16476 -0.12215 1.17441 0.81396 0.75983 0.39097 0.83803 0.84595 0.89369 0.03984 -0.02326 -0.05576 1.17437 0.81407 0.75493 0.53011 0.91859 0.78099 0.92225 0.09475 0.21250 0.11733 1.17437 0.81408 0.75398 0.53255 0.84554 0.88610 0.89211 0.15013 0.20059 0.07992 1.17441 0.81407 0.75401 0.54174 0.89802 0.77920 0.93118 0.10550 0.23305 0.15173 1.17441 0.81407 0.75420 0.54086 0.83587 0.87071 0.90167 0.17312 0.21263 0.10410 1.17418 0.81432 0.72251 0.73266 0.93169 0.93679 0.86764 0.21663 0.23600 0.15457 1.17418 0.81432 0.72271 0.73179 0.93713 0.92980 0.86905 0.22771 0.22448 0.15504 1.17441 0.81417 0.75556 0.52770 0.89329 0.77496 0.93686 0.01187 0.22179 0.10619 1.17441 0.81417 0.75546 0.52772 0.83088 0.85414 0.92004 0.11581 0.06931 0.15480 1.17442 0.81417 0.75590 0.52238 0.92167 0.77432 0.90816 0.15122 0.23491 -0.02397 1.17442 0.81417 0.75578 0.52188 0.84455 0.86258 0.89741 0.19541 0.11862 0.04898 0.50921 0.22446 0.50907 0.22156 0.51577 0.24835 0.51577 0.24852 0.50443 0.23189 0.50628 0.25443 0.51135 0.27294 0.50497 0.23917 0.50609 0.24895 0.51145 0.27402 0.51502 0.25194 0.51510 0.25239 0.51554 0.25525 0.51555 0.25545 0.46723 0.13358 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 31 32 33 34 P O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 1.317653 -0.555552 -0.533051 -0.638597 -0.568337 0.229622 0.226560 0.322626 0.322331 -0.319901 -0.329376 -0.382916 -0.381636 -0.786987 -0.786212 -0.216796 -0.216729 -0.233169 -0.233799 0.266330 0.269369 0.235872 0.235707 0.263674 0.239292 0.215709 0.255865 0.244965 0.214529 0.233042 0.232510 0.229212 0.229003 0.399189 0.00000 -1.81263037e-01 2.23615636e-01 3.47567409e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4607 0.5684 0.8834 1.1471 -105.3445 -112.5717 -114.0592 2.9011 -5.2965 -1.8686 5.3140 -1.9133 -3.4007 2.9011 -5.2965 -1.8686 -63.4946 -20.3538 7.5269 -3.4515 62.2139 -11.0183 -4.6419 27.7377 15.8872 9.4442 -5574.6336 -955.1177 -1395.2597 136.3526 361.4142 205.9260 -88.5604 388.4919 -47.0324 -1138.2089 -1057.3421 -462.2972 -30.2544 148.7470 11.2083 0 -1183.482757 4.708E-9 1.863E-5 3.9508305,-1.422459,-2.5283714,2.1568931,-3.9377905,-1.3892558 C01 [X(C14H15O4P1)] -0.181263 0.2236156 0.3475674 @ -0.000001365 0.000030929 -0.000063297 -0.000059357 0.000002868 0.000003667 0.000028200 -0.000026852 0.000004868 -0.000067757 -0.000005362 0.000025199 -0.000016681 -0.000013365 0.000043179 0.000086703 -0.000015129 0.000012952 0.000006988 0.000032321 -0.000003530 -0.000012679 0.000005874 -0.000023264 -0.000020588 -0.000030695 -0.000010071 -0.000021883 0.000011529 -0.000004127 -0.000009638 -0.000011391 0.000002700 -0.000004078 0.000013041 0.000009057 0.000015035 -0.000000459 -0.000009594 0.000011507 0.000005427 0.000012512 -0.000003333 0.000007472 -0.000006411 0.000013496 -0.000000990 0.000001881 0.000000032 -0.000006953 -0.000006599 -0.000008520 0.000004785 0.000017324 0.000003694 -0.000003088 -0.000001449 -0.000000275 -0.000001091 -0.000000312 -0.000003545 -0.000011682 -0.000002298 0.000006836 0.000008669 0.000006237 0.000000754 -0.000007243 -0.000008873 0.000002421 0.000011310 0.000001740 0.000001852 0.000015459 0.000005323 0.000000319 0.000013384 0.000006556 0.000007868 -0.000005670 -0.000000785 0.000014511 0.000004600 0.000005071 0.000003192 0.000008257 -0.000009528 -0.000002181 -0.000002416 0.000000439 -0.000006658 -0.000016415 -0.000006679 0.000000564 0.000007146 -0.000000440 -0.000001156 -0.000013308 -0.000014467 0.000035721 -0.000010964 0.000013021 263.12116099999986 AuxInfo=1/0/N:14,15,18,19,16,17,12,13,10,11,8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,19.4/rA:34P4OOOO1C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s6;s7;s6;s7;s8;s9;s8;s9;s10;s11;s12s16;s13s17;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000092302 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C14H15O4P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 263.12116099999986 0 1 AuxInfo=1/0/N:14,15,18,19,16,17,12,13,10,11,8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,19.4/rA:34P4OOOO1C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s6;s7;s6;s7;s8;s9;s8;s9;s10;s11;s12s16;s13s17;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21282.inp" -scrdir="/scratch/" chk=000092302-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 000092302 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 31 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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 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| 0.000190 0.000054 0.081885 0.029628 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.663111e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1552.0313912204 228 528 228 73 73 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 34 34 34 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 0 0 0 0 263.12116099999986 AuxInfo=1/0/N:14,15,18,19,16,17,12,13,10,11,8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,19.4/rA:34P4OOOO1C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s6;s7;s6;s7;s8;s9;s8;s9;s10;s11;s12s16;s13s17;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.727399 0.000000 1.721920 2.622667 0.000000 1.718142 2.669396 2.639764 0.000000 1.588149 2.858548 2.841488 2.797064 0.000000 2.767100 1.437876 4.015132 3.384594 3.439342 0.000000 2.761296 3.298310 1.438358 4.028914 3.447494 4.663995 0.000000 3.770383 2.433797 4.904382 3.817585 4.643616 1.417737 5.705490 0.000000 3.795512 3.777161 2.430851 4.920399 4.703835 5.114489 1.417541 5.986417 0.000000 3.410936 2.462421 4.782746 4.313761 3.449167 1.408831 5.203886 2.486572 5.772066 0.000000 3.375402 4.183619 2.466081 4.793370 3.407939 5.395238 1.409132 6.608237 2.486481 5.614092 0.000000 4.989345 3.714714 6.254514 5.014086 5.597088 2.411849 7.001603 1.417873 7.286355 2.824572 7.803130 0.000000 5.008631 4.954042 3.712755 6.269851 5.660916 6.188876 2.411839 7.132622 1.417686 6.651103 2.824644 8.353207 0.000000 4.033692 2.851591 4.797019 3.641928 5.267472 2.552858 5.742513 1.514050 5.860226 3.866904 6.863882 2.569652 7.114751 0.000000 4.082049 3.673961 2.845201 4.812721 5.351645 4.947606 2.551784 5.483042 1.513828 5.892202 3.866209 6.811596 2.569681 5.038367 0.000000 4.733793 3.745652 6.165688 5.399725 4.674472 2.428304 6.610719 2.866115 7.120405 1.412554 6.998403 2.450614 7.958681 4.379924 7.147481 0.000000 4.708991 5.269166 3.747837 6.176693 4.662357 6.419497 2.428185 7.653563 2.865313 6.515283 1.412579 8.798468 2.449959 7.950326 4.378849 7.848252 0.000000 5.387915 4.228373 6.791192 5.693598 5.618559 2.792381 7.392587 2.471632 7.781587 2.444432 7.977963 1.414081 8.721883 3.870785 7.542213 1.413640 8.891403 0.000000 5.386906 5.593547 4.228912 6.805016 5.653328 6.769117 2.792855 7.886190 2.471552 6.988158 2.444940 9.048723 1.414010 8.059809 3.870688 8.295341 1.413499 9.235978 0.000000 3.255489 2.685579 4.538898 4.487096 2.918989 2.172223 4.754741 3.466264 5.446413 1.094564 4.918228 3.918848 6.192927 4.724994 5.846263 2.191384 5.740622 3.446089 6.329553 0.000000 3.195027 4.343354 2.692887 4.548282 2.805141 5.440765 2.173573 6.697560 3.466930 5.539639 1.094592 7.835420 3.918987 7.049211 4.725255 6.890329 2.190737 7.926142 3.446019 4.780863 0.000000 5.862525 4.596333 7.054765 5.657799 6.571725 3.408192 7.866783 2.168538 8.069730 3.920911 8.753937 1.096348 9.167639 2.772698 7.435741 3.442062 9.763663 2.177680 9.952777 5.015192 8.811876 0.000000 5.892666 5.621196 4.593009 7.070311 6.654971 6.796635 3.407885 7.616174 2.168015 7.313483 3.920985 8.806871 1.096349 7.505135 2.772457 8.557406 3.441676 9.231369 2.177833 6.939326 5.015331 9.553398 0.000000 3.518811 2.797145 4.260051 2.748721 4.822205 2.842397 5.401512 2.170269 5.681482 4.187923 6.516561 3.320524 7.029723 1.105251 4.920259 4.873363 7.712021 4.524622 7.933720 4.914874 6.611511 3.581778 7.514284 0.000000 4.184951 2.845650 4.583245 4.036744 5.552370 2.898792 5.352586 2.173487 5.220648 4.235781 6.577483 3.280873 6.417725 1.105669 4.233329 4.889296 7.548426 4.503607 7.479063 4.983362 6.930215 3.508725 6.687667 1.771485 0.000000 5.079519 3.941048 5.853567 4.498120 6.265812 3.464143 6.825011 2.168515 6.889042 4.653276 7.962958 2.674055 8.132388 1.102965 5.962270 4.895316 9.046618 4.084754 9.121643 5.605142 8.138251 2.417744 8.458647 1.795029 1.791155 0.000000 3.606283 2.818998 2.813704 4.301433 4.962955 3.976453 2.847988 4.418957 2.167004 5.001571 4.189426 5.728834 3.307549 4.009032 1.105499 6.191706 4.866518 6.496161 4.512649 5.101583 4.921778 6.340218 3.563487 4.013390 3.194357 4.944370 0.000000 4.189240 4.058701 2.811231 4.565236 5.559658 5.378017 2.885966 5.789175 2.173391 6.448220 4.227631 7.172152 3.292371 5.118690 1.105046 7.711815 4.889798 8.022591 4.512756 6.456940 4.971498 7.722277 3.527064 4.802541 4.378398 5.985127 1.771654 0.000000 5.140836 4.553984 3.935061 5.872542 6.377023 5.710344 3.463852 6.150579 2.168348 6.622729 4.653417 7.406393 2.673801 5.664667 1.102878 7.804944 4.894792 8.146398 4.084695 6.601165 5.606238 7.967803 2.416545 5.685959 4.729263 6.499785 1.794934 1.792757 0.000000 5.464100 4.632367 6.904401 6.248057 5.125548 3.422837 7.231073 3.961094 7.792120 2.174769 7.438299 3.445623 8.511647 5.474857 7.966291 1.094986 8.190052 2.183681 8.699549 2.525520 7.265746 4.349770 9.132286 5.945726 5.964660 5.971766 7.061749 8.586407 8.607570 0.000000 5.427822 6.101857 4.635413 6.913694 5.089375 7.159660 3.422714 8.459478 3.960352 7.087267 2.174536 9.538953 3.445023 8.862472 5.473834 8.368837 1.095045 9.508096 2.183377 6.205313 2.524041 10.542988 4.349521 8.612721 8.523355 9.964008 5.938618 5.965316 5.971386 8.589518 0.000000 6.456206 5.323462 7.883607 6.699765 6.603497 3.887720 8.475383 3.457345 8.849309 3.438104 9.027607 2.176970 9.755263 4.745257 8.592802 2.179272 9.910455 1.095364 10.251505 4.356531 8.953498 2.503284 10.236970 5.435785 5.399339 4.766704 7.535769 9.082499 9.156322 2.517926 10.492427 0.000000 6.456142 6.598851 5.323917 7.897374 6.643322 7.714743 3.888176 8.834961 3.457264 7.851265 3.438631 9.950333 2.176994 9.040155 4.745281 9.107151 2.179442 10.079078 1.095348 7.155277 4.356254 10.856655 2.503693 8.967405 8.416973 10.088477 5.420731 5.412481 4.766626 9.441984 2.517937 11.063586 0.000000 2.302823 3.542029 3.204188 0.991825 2.891009 4.146324 4.567106 4.599046 5.605192 4.895473 5.125668 5.674534 6.909751 4.492907 5.632449 5.915623 6.537211 6.254054 7.311590 4.982196 4.689787 6.303151 7.772919 3.555184 4.979013 5.261613 5.214910 5.316848 6.713284 6.677138 7.168046 7.208674 8.397794 0.000000 C14H15O4P 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 0 0 0 0 263.12116099999986 AuxInfo=1/0/N:14,15,18,19,16,17,12,13,10,11,8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,19.4/rA:34P4OOOO1C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s6;s7;s6;s7;s8;s9;s8;s9;s10;s11;s12s16;s13s17;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6101432 0.1931549 0.1911082 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= 11026 NPrTT= 55721 LenC2= 9716 LenP2D= 30542. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 7.40D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 219 219 219 219 220 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1182.90271266069 -1182.60691316266 0.295799498026 -1182.95105179071 -0.344138628052 -1182.42600524824 0.525046542471 -1183.46817789170 -1.042172643456 -1183.46661507289 0.001562818803 -1183.48215048914 -0.015535416248 -1183.48260862195 -0.000458132810 -1183.48263529710 -0.000026675153 -1183.48264352215 -0.000008225046 -1183.48286223497 -0.000218712821 -1183.48285833826 0.000003896716 -1183.48286313766 -0.000004799405 -1183.48286307875 0.000000058907 -1183.48286318890 -0.000000110148 -1183.48286319545 -0.000000006552 -1183.48286319576 -0.000000000306 -1183.48286319577 -0.000000000010 -1183.48286319580 -0.000000000027 -1183.48286320 19 1.178224305831e+03 -5.881015515017e+03 1.967276954770e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956733. IVT= 177682 IEndB= 177682 NGot= 939524096 MDV= 598571744 LenX= 598571744 LenY= 598519319 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= 26106 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346789235. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.13D-14 1.00D-09 XBig12= 3.72D+02 8.91D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.13D-14 1.00D-09 XBig12= 1.36D+02 2.73D+00. 102 vectors produced by pass 2 Test12= 1.13D-14 1.00D-09 XBig12= 6.30D-01 1.35D-01. 102 vectors produced by pass 3 Test12= 1.13D-14 1.00D-09 XBig12= 2.08D-04 1.10D-03. 72 vectors produced by pass 4 Test12= 1.13D-14 1.00D-09 XBig12= 3.13D-08 1.38D-05. 10 vectors produced by pass 5 Test12= 1.13D-14 1.00D-09 XBig12= 3.70D-12 2.66D-07. 3 vectors produced by pass 6 Test12= 1.13D-14 1.00D-09 XBig12= 1.48D-15 2.68D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 493 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 185.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 231.539 -11.777 183.582 -10.312 8.486 142.106 369.924 -32.190 393.753 -27.068 23.440 259.017 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2553.900S 2017-06-20T04:01:28.000+02:00 -76.54138 -18.81649 -18.81595 -18.81547 -18.76889 -9.97227 -9.97191 -9.92568 -9.92443 -9.91362 -9.91268 -9.91265 -9.91183 -9.91152 -9.91122 -9.91039 -9.91009 -9.89108 -9.88978 -6.50938 -4.72578 -4.72558 -4.72540 -1.00993 -0.96289 -0.96044 -0.90045 -0.78540 -0.78232 -0.70674 -0.70545 -0.68882 -0.67625 -0.63117 -0.62195 -0.60737 -0.56275 -0.55053 -0.53715 -0.52979 -0.49830 -0.49150 -0.44760 -0.43999 -0.43476 -0.42859 -0.41603 -0.39953 -0.39655 -0.38729 -0.38291 -0.37280 -0.37161 -0.36361 -0.35916 -0.34643 -0.34619 -0.34187 -0.32676 -0.32302 -0.31812 -0.31699 -0.31215 -0.30824 -0.30292 -0.29231 -0.28513 -0.26077 -0.25721 -0.22901 -0.22722 -0.22049 -0.21544 -0.08474 -0.04162 -0.04050 -0.03870 -0.03775 -0.00007 0.00469 0.04292 0.06505 0.08384 0.08683 0.09507 0.10100 0.11169 0.11987 0.13130 0.13217 0.13750 0.14116 0.14353 0.14653 0.15292 0.15581 0.16214 0.16749 0.17388 0.17767 0.18091 0.19030 0.21709 0.22226 0.22481 0.24074 0.24852 0.25047 0.25576 0.26489 0.26713 0.27862 0.28009 0.28549 0.28821 0.31634 0.32533 0.33251 0.34789 0.35119 0.35608 0.36027 0.36236 0.36386 0.36538 0.36922 0.37282 0.37609 0.38479 0.38897 0.39624 0.39874 0.40130 0.40530 0.40905 0.41322 0.41839 0.42487 0.43028 0.45320 0.46137 0.47005 0.49128 0.49883 0.50294 0.50884 0.53336 0.53605 0.57459 0.57966 0.58145 0.60679 0.61409 0.61793 0.61928 0.64186 0.64596 0.65448 0.66597 0.68387 0.69488 0.70500 0.70761 0.72310 0.74449 0.75389 0.76318 0.80246 0.81091 0.84243 0.86382 0.87740 0.90409 0.90936 0.92009 0.93026 0.94673 0.96430 0.98055 0.98452 0.99319 1.00427 1.01092 1.03567 1.06643 1.07845 1.09216 1.12709 1.14084 1.15516 1.16565 1.17782 1.18724 1.20112 1.22067 1.26286 1.27952 1.29136 1.30068 1.45526 1.45585 1.49136 1.55936 1.67755 1.74957 4.61620 4.66725 4.67814 6.18034 22.27694 22.27834 22.52375 22.52755 22.56992 22.57159 22.61966 22.63785 22.64679 22.64974 22.67502 22.67754 22.77297 22.77424 41.40888 41.47019 41.50853 41.54365 166.52939 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 31 32 33 34 P O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 1.316904 -0.555389 -0.532915 -0.638495 -0.568116 0.229486 0.226594 0.322611 0.322155 -0.319736 -0.329238 -0.382808 -0.381571 -0.787069 -0.786135 -0.216809 -0.216750 -0.233142 -0.233746 0.266268 0.269351 0.235844 0.235670 0.263687 0.239302 0.215748 0.255869 0.244962 0.214524 0.233045 0.232524 0.229204 0.228972 0.399201 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 P O O O O C C C C C C C C C C C C C C 1.316904 -0.555389 -0.532915 -0.239294 -0.568116 0.229486 0.226594 0.322611 0.322155 -0.053468 -0.059887 -0.146964 -0.145901 -0.068332 -0.070780 0.016236 0.015773 -0.003938 -0.004774 0.00000 -2.57864788e-01 3.54672406e-01 -1.06095948e-01 2.31539351e+02 -1.17769544e+01 1.83581980e+02 -1.03119218e+01 8.48585580e+00 1.42105688e+02 -6.9118 -0.0010 0.0017 0.0018 5.2694 9.1788 18.4933 19.7490 24.3796 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 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|A|A|A|A|A|A|A|A|A|A|A|A 18.1494 19.5077 24.0487 47.1741 72.3470 77.7180 123.1066 134.3157 136.4264 162.0272 171.4835 191.6281 215.9205 233.7076 244.7967 266.2715 297.0810 332.3367 345.5644 369.7880 433.7279 439.3776 441.7565 461.1040 481.4939 492.3862 540.8468 545.7390 575.3482 575.8394 623.1019 678.2058 713.2848 715.4104 724.1605 763.1452 766.6653 767.0103 774.4265 841.8242 847.6765 862.7593 863.5508 943.1394 943.8928 983.0831 984.1190 988.0143 990.4660 1014.4489 1039.6228 1040.6376 1051.0044 1051.6241 1066.2840 1091.1460 1097.8583 1154.2571 1161.5529 1172.6930 1173.0733 1225.6036 1227.0445 1280.6313 1280.9988 1376.0792 1376.4767 1402.1822 1406.3092 1427.0878 1428.0307 1460.4202 1463.1280 1475.5437 1476.5037 1479.8817 1483.9632 1588.1171 1589.4625 1610.8439 1611.6394 2984.2043 2986.3351 3064.2972 3067.2490 3094.2094 3096.0934 3127.0890 3127.5147 3141.6967 3142.4402 3157.5416 3157.9215 3172.6104 3173.3790 3585.5417 4.3014 5.4996 3.8592 5.9327 5.9373 5.7730 1.0834 1.4499 1.7585 4.1443 3.2064 3.9221 2.0232 4.0481 3.2446 5.2487 4.8225 3.1827 5.7119 5.8202 3.5875 4.0547 3.2178 4.0273 5.2483 6.1343 4.3626 4.4293 5.8805 6.0027 8.6831 7.5950 2.9042 2.7059 7.5098 2.6374 1.4540 1.8557 5.1808 5.8515 6.1740 1.3416 1.3188 1.3798 1.3759 1.3253 1.3229 1.6242 1.6208 1.7673 2.0452 2.0442 1.5245 1.5251 2.9953 2.8371 2.4320 1.9071 2.0801 1.0591 1.0687 2.6136 2.6342 1.4679 1.4659 7.1666 7.2253 1.2519 1.2419 2.0175 2.0458 1.0488 1.0602 1.7024 2.0628 1.5568 1.2734 5.9535 5.9542 7.2031 7.1506 1.0369 1.0366 1.0971 1.0972 1.1001 1.1002 1.0868 1.0866 1.0898 1.0899 1.0946 1.0946 1.1001 1.1000 1.0662 0.0008 0.0012 0.0013 0.0078 0.0183 0.0205 0.0097 0.0154 0.0193 0.0641 0.0556 0.0849 0.0556 0.1303 0.1146 0.2193 0.2508 0.2071 0.4019 0.4689 0.3976 0.4612 0.3700 0.5045 0.7169 0.8763 0.7519 0.7772 1.1469 1.1727 1.9863 2.0583 0.8706 0.8160 2.3203 0.9050 0.5035 0.6432 1.8307 2.4432 2.6138 0.5884 0.5794 0.7231 0.7222 0.7546 0.7549 0.9341 0.9368 1.0716 1.3024 1.3043 0.9921 0.9938 2.0065 1.9902 1.7271 1.4970 1.6535 0.8582 0.8664 2.3131 2.3368 1.4184 1.4172 7.9955 8.0658 1.4501 1.4471 2.4209 2.4580 1.3179 1.3372 2.1838 2.6496 2.0088 1.6522 8.8469 8.8628 11.0123 10.9427 5.4405 5.4465 6.0696 6.0816 6.2058 6.2139 6.2614 6.2623 6.3376 6.3413 6.4296 6.4315 6.5241 6.5268 8.0757 0.3712 0.3122 0.0971 1.5261 0.1551 3.0021 1.8451 7.5032 3.7348 6.4870 3.7269 2.7554 84.0153 7.6399 2.7423 1.7090 2.3885 34.0915 33.3694 28.5363 3.3423 6.8098 18.0891 38.3162 8.6220 41.2992 0.3529 5.1657 1.1577 2.3013 5.0733 63.4098 16.6207 4.0052 108.9363 12.7042 49.1039 182.7591 187.7224 73.1090 219.9234 7.1463 0.5987 2.2452 1.5534 0.2071 0.0824 2.0456 0.7933 26.8801 23.0748 17.9456 7.3207 12.7269 116.8781 194.4236 31.1246 105.5177 21.9590 2.2171 0.9444 25.7937 8.0673 1.0167 0.2490 1.8555 3.4881 7.0483 19.2733 22.5438 7.4527 7.6746 13.1983 9.3756 29.1316 115.8127 19.0657 13.2902 8.9648 5.2543 1.5191 21.2279 16.6999 11.3424 11.5521 25.1710 21.2860 4.4667 5.1831 13.4390 13.7177 29.1259 19.5614 10.6094 9.9875 85.2583 15 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.01 0.05 -0.05 -0.03 0.05 -0.04 -0.01 0.06 -0.06 -0.01 0.04 -0.05 0.01 0.05 -0.06 -0.04 0.03 -0.02 0.02 0.01 -0.01 -0.08 -0.05 0.11 0.07 -0.03 -0.04 0.01 0.07 -0.12 0.02 0.00 0.06 -0.09 -0.08 0.14 0.10 -0.07 0.01 -0.14 -0.10 0.22 0.07 -0.01 -0.12 0.01 0.04 -0.10 0.05 -0.05 0.11 -0.04 -0.03 0.03 0.10 -0.08 0.09 0.05 0.13 -0.22 -0.02 0.02 0.08 -0.13 -0.14 0.23 0.14 -0.10 -0.01 -0.08 -0.16 0.18 -0.20 0.00 0.24 -0.17 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