Gaussian 09 GINC-KIMIK2023 CBGUSER 000036678 EM64L-G09RevD.01 4-May-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 271.0545999999998 0 1 AuxInfo=1/0/N:16,18,11,15,8,9,13,14,6,17,7,10,5,12,2,1,3,4/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,18.1/rA:28ClClOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s1s7;s7;s3s4s5;s8;s9;s10;s11;s2s13s14;s15s16;s5;s8;s9;s11;s13;s14;s15;s16;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14312.inp" -scrdir="/scratch/" chk=000036678.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 000036678 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 35 35 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 34.9688527 34.9688527 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 3 3 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 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 2 3 3 4 5 5 5 5 6 6 7 7 8 8 9 9 10 11 11 13 13 14 14 15 15 16 16 18 10 17 12 28 12 6 7 12 19 8 9 10 11 13 20 14 21 15 16 22 17 23 17 24 18 25 18 26 27 1.7261 1.7209 1.3598 0.9809 1.2229 1.4913 1.535 1.5346 1.0956 1.3949 1.3949 1.3742 1.3763 1.3949 1.0868 1.3949 1.0863 1.395 1.3947 1.0847 1.3949 1.0869 1.3949 1.0871 1.3949 1.0871 1.3949 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 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 12 6 6 6 7 7 12 5 5 8 5 5 10 6 6 13 6 6 14 1 1 7 7 7 16 3 3 4 8 8 17 9 9 17 10 10 18 11 11 18 2 2 13 15 15 16 3 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 28 7 12 19 12 19 19 8 9 9 10 11 11 13 20 20 14 21 21 7 15 15 16 22 22 4 5 5 17 23 23 17 24 24 18 25 25 18 26 26 13 14 14 16 27 27 111.8315 113.2606 114.9071 105.3965 110.5749 110.1867 101.6756 120.012 119.9944 119.9935 120.2287 116.8689 122.9023 120.0091 120.8007 119.1902 119.9984 121.7787 118.2196 122.7475 118.6829 118.5696 118.5276 122.8028 118.666 122.8629 112.0956 124.9771 119.9954 119.201 120.8037 120.0064 119.2091 120.7844 119.9964 120.9121 119.0915 120.0023 120.0237 119.9738 120.0037 119.9991 119.9972 120.0018 120.0086 119.9896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 28 28 7 7 12 12 19 19 6 6 12 12 19 19 6 6 7 7 19 19 5 5 9 9 5 5 8 8 5 5 11 11 5 5 10 10 6 6 20 20 6 6 21 21 1 1 7 7 7 7 22 22 8 8 23 23 9 9 24 24 10 10 25 25 11 11 26 26 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 12 12 6 6 6 6 6 6 7 7 7 7 7 7 12 12 12 12 12 12 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 4 5 8 9 8 9 8 9 10 11 10 11 10 11 3 4 3 4 3 4 13 20 13 20 14 21 14 21 1 15 1 15 16 22 16 22 17 23 17 23 17 24 17 24 18 25 18 25 18 26 18 26 2 14 2 14 2 13 2 13 16 27 16 27 15 27 15 27 1.1489 178.3623 81.6259 -98.4194 -149.9595 29.9952 -38.9025 141.0522 -119.2691 60.8005 110.114 -69.8164 -1.4979 178.5717 60.4243 -122.4324 -169.8304 7.313 -52.833 124.3103 179.9773 -0.0773 0.0226 179.968 -179.9657 0.7098 -0.011 -179.3355 0.0086 -179.9189 179.9347 0.0071 179.9241 0.6239 -0.0043 -179.3045 -0.0147 179.9926 -179.961 0.0463 -0.0084 -179.869 179.3399 -0.5206 -179.9279 0.0387 0.0026 179.9693 -0.0083 -179.8367 179.3213 -0.5071 -179.9219 -0.0047 0.0707 179.9878 179.9335 0.0163 -0.2082 179.8746 -0.015 179.9474 -179.9822 -0.0199 0.0178 -179.9445 179.8464 -0.116 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 153 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 46766 LenC2= 8224 LenP2D= 26715. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 6.46D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00035 0.00160 0.00576 0.01566 0.01667 0.02085 0.02154 0.02155 0.02156 0.02156 0.02156 0.02157 0.02158 0.02159 0.02162 0.02180 0.02189 0.02220 0.02251 0.02287 0.02375 0.02417 0.04106 0.05536 0.06339 0.06446 0.14408 0.14987 0.15827 0.15998 0.16001 0.16004 0.16008 0.16024 0.16064 0.16888 0.17459 0.19266 0.22027 0.22088 0.22480 0.22874 0.24226 0.24693 0.24924 0.25041 0.25528 0.27610 0.28356 0.28660 0.30105 0.32360 0.33156 0.34503 0.35117 0.35153 0.35171 0.35194 0.35231 0.35276 0.35435 0.35659 0.38511 0.42330 0.42727 0.43535 0.43987 0.45670 0.46434 0.46530 0.46648 0.46716 0.48052 0.50728 0.51379 0.52641 0.54921 0.92065 RFO step: Lambda=-8.05707435D-09. 1 2 0.00091718 0.00000034 0.00000021 0.00000008 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 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 3.47288 3.44908 2.63880 1.88368 2.36618 2.91356 2.90950 2.88773 2.08014 2.67968 2.67865 2.67557 2.68471 2.66870 2.07050 2.66993 2.06832 2.66188 2.66428 2.06831 2.65976 2.06669 2.65949 2.06703 2.66798 2.06671 2.67096 2.06902 2.06916 1.91017 1.94721 1.95527 1.88527 1.93079 1.88493 1.85609 2.06349 2.14314 2.07603 2.13004 2.11336 2.03928 2.11228 2.09091 2.07996 2.10632 2.09604 2.08068 2.10437 2.03572 2.14308 2.11999 2.06883 2.09422 2.12588 1.93110 2.22621 2.07074 2.10795 2.10449 2.07641 2.10512 2.10166 2.07755 2.09435 2.11129 2.09662 2.08952 2.09705 2.07844 2.08016 2.12458 2.08984 2.08662 2.10672 -0.00161 3.14104 1.62327 -1.48320 -2.48438 0.69234 -0.44585 2.73087 -1.83544 1.27123 2.25858 -0.91794 0.23388 -2.94263 2.06284 -1.07763 -2.03573 1.10699 0.00682 -3.13364 -3.10483 0.02825 0.00302 3.13610 3.10776 -0.05300 0.00153 3.12396 -0.02658 3.10971 -3.13465 0.00163 -3.11224 0.04745 -0.00382 -3.12732 -0.00388 3.14009 -3.13701 0.00697 -0.00508 3.13530 -3.12768 0.01271 3.13679 -0.00468 0.00031 -3.14115 0.00409 -3.13821 3.12733 -0.01497 -3.13806 0.00021 0.00115 3.13942 -3.14069 0.00423 0.00211 -3.13615 -0.00015 -3.14158 3.14131 -0.00011 -0.00200 3.13942 3.14030 -0.00147 0.00001 0.00000 -0.00002 0.00000 0.00003 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00001 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00004 0.00000 -0.00005 0.00000 0.00005 0.00008 -0.00003 -0.00009 0.00000 0.00000 -0.00003 0.00003 0.00003 -0.00002 -0.00001 0.00002 0.00000 -0.00002 -0.00002 0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00012 -0.00012 -0.00001 0.00018 0.00003 0.00005 0.00006 -0.00010 0.00005 -0.00002 0.00008 -0.00006 -0.00005 0.00001 0.00004 -0.00001 0.00001 0.00000 0.00000 -0.00004 0.00004 0.00003 -0.00006 0.00003 -0.00003 0.00006 -0.00003 0.00001 0.00002 -0.00003 -0.00003 0.00001 0.00002 0.00000 -0.00002 0.00002 0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00003 0.00019 0.00062 0.00060 0.00067 0.00065 0.00066 0.00064 0.00096 0.00093 0.00107 0.00104 0.00089 0.00086 -0.00044 -0.00027 -0.00055 -0.00038 -0.00039 -0.00022 0.00008 0.00006 0.00009 0.00008 -0.00007 -0.00006 -0.00008 -0.00008 -0.00018 -0.00016 -0.00016 -0.00014 0.00012 0.00015 0.00010 0.00012 -0.00003 0.00000 -0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 0.00007 0.00006 0.00005 0.00003 0.00003 0.00000 0.00000 -0.00002 0.00000 -0.00004 -0.00003 -0.00007 0.00001 0.00005 0.00001 0.00005 0.00008 0.00001 0.00010 0.00003 -0.00012 -0.00005 -0.00009 -0.00002 0.00001 -0.00001 -0.00003 -0.00001 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 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 -0.00004 -0.00005 -0.00001 0.00008 0.00001 0.00002 0.00002 -0.00002 0.00001 -0.00003 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00008 0.00011 -0.00013 -0.00009 -0.00009 -0.00005 -0.00011 -0.00007 0.00004 -0.00006 0.00008 -0.00003 0.00001 -0.00010 -0.00031 -0.00028 -0.00034 -0.00030 -0.00028 -0.00024 -0.00003 0.00001 -0.00007 -0.00003 0.00001 0.00005 0.00005 0.00009 -0.00007 -0.00006 0.00003 0.00005 0.00006 0.00004 -0.00004 -0.00006 0.00005 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00004 -0.00004 0.00004 0.00001 0.00003 0.00000 -0.00004 0.00002 -0.00002 0.00004 -0.00008 0.00001 -0.00003 0.00005 0.00005 -0.00003 0.00006 -0.00003 -0.00011 0.00001 -0.00008 0.00004 0.00012 -0.00001 0.00005 -0.00007 0.00005 -0.00001 -0.00008 -0.00001 0.00006 0.00009 -0.00003 -0.00010 0.00000 0.00000 -0.00003 0.00001 0.00002 -0.00002 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00016 -0.00017 -0.00003 0.00026 0.00004 0.00007 0.00007 -0.00013 0.00005 -0.00005 0.00008 -0.00004 -0.00005 0.00001 0.00005 -0.00001 0.00001 0.00000 0.00000 -0.00003 0.00003 0.00001 -0.00004 0.00003 -0.00002 0.00005 -0.00004 0.00002 0.00003 -0.00005 -0.00003 0.00000 0.00003 -0.00001 -0.00001 0.00002 0.00002 -0.00002 0.00000 -0.00003 0.00002 0.00001 -0.00002 0.00001 0.00001 0.00011 0.00030 0.00049 0.00051 0.00058 0.00060 0.00055 0.00057 0.00100 0.00087 0.00114 0.00101 0.00090 0.00077 -0.00075 -0.00055 -0.00089 -0.00069 -0.00067 -0.00047 0.00005 0.00008 0.00002 0.00005 -0.00006 -0.00001 -0.00004 0.00001 -0.00025 -0.00021 -0.00013 -0.00009 0.00018 0.00019 0.00006 0.00007 0.00001 0.00000 -0.00002 -0.00003 0.00002 0.00001 -0.00003 -0.00004 0.00011 0.00007 0.00008 0.00004 -0.00001 0.00003 -0.00002 0.00001 -0.00008 -0.00003 -0.00006 -0.00002 0.00006 0.00002 0.00007 0.00003 -0.00003 0.00003 0.00001 0.00007 0.00000 -0.00006 -0.00004 -0.00010 3.47293 3.44907 2.63872 1.88367 2.36625 2.91366 2.90947 2.88762 2.08014 2.67968 2.67862 2.67558 2.68473 2.66868 2.07048 2.66995 2.06832 2.66187 2.66426 2.06831 2.65978 2.06669 2.65947 2.06703 2.66798 2.06671 2.67096 2.06902 2.06916 1.91017 1.94706 1.95510 1.88524 1.93105 1.88497 1.85616 2.06356 2.14302 2.07608 2.13000 2.11345 2.03924 2.11223 2.09092 2.08001 2.10631 2.09605 2.08067 2.10437 2.03569 2.14312 2.12000 2.06878 2.09426 2.12586 1.93116 2.22617 2.07076 2.10798 2.10444 2.07639 2.10511 2.10168 2.07754 2.09433 2.11131 2.09664 2.08950 2.09704 2.07841 2.08018 2.12459 2.08982 2.08663 2.10673 -0.00150 3.14133 1.62376 -1.48269 -2.48380 0.69294 -0.44530 2.73144 -1.83444 1.27210 2.25972 -0.91693 0.23478 -2.94186 2.06209 -1.07818 -2.03662 1.10630 0.00615 -3.13411 -3.10478 0.02833 0.00304 3.13615 3.10770 -0.05302 0.00150 3.12397 -0.02683 3.10949 -3.13478 0.00154 -3.11206 0.04764 -0.00376 -3.12725 -0.00387 3.14009 -3.13702 0.00693 -0.00507 3.13531 -3.12770 0.01267 3.13690 -0.00461 0.00039 -3.14112 0.00408 -3.13818 3.12731 -0.01495 -3.13814 0.00017 0.00109 3.13940 -3.14063 0.00425 0.00218 -3.13613 -0.00018 -3.14155 3.14132 -0.00004 -0.00201 3.13936 3.14026 -0.00156 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000006 0.003414 0.000917 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.111230e-08 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 2 3 3 4 5 5 5 5 6 6 7 7 8 8 9 9 10 11 11 13 13 14 14 15 15 16 16 18 10 17 12 28 12 6 7 12 19 8 9 10 11 13 20 14 21 15 16 22 17 23 17 24 18 25 18 26 27 1.8378 1.8252 1.3964 0.9968 1.2521 1.5418 1.5396 1.5281 1.1008 1.418 1.4175 1.4158 1.4207 1.4122 1.0957 1.4129 1.0945 1.4086 1.4099 1.0945 1.4075 1.0936 1.4073 1.0938 1.4118 1.0937 1.4134 1.0949 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 6 6 6 7 7 12 5 5 8 5 5 10 6 6 13 6 6 14 1 1 7 7 7 16 3 3 4 8 8 17 9 9 17 10 10 18 11 11 18 2 2 13 15 15 16 3 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 28 7 12 19 12 19 19 8 9 9 10 11 11 13 20 20 14 21 21 7 15 15 16 22 22 4 5 5 17 23 23 17 24 24 18 25 25 18 26 26 13 14 14 16 27 27 109.4446 111.567 112.0288 108.0182 110.6262 107.9983 106.3459 118.2291 122.7931 118.9479 122.0425 121.0869 116.8422 121.0247 119.8005 119.173 120.683 120.0941 119.214 120.5715 116.6383 122.7896 121.4667 118.535 119.9902 121.8037 110.644 127.5523 118.6444 120.7768 120.5786 118.9697 120.6142 120.416 119.0347 119.9972 120.9681 120.1274 119.7206 120.152 119.0858 119.1845 121.7294 119.739 119.5546 120.7063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 28 28 7 7 12 12 19 19 6 6 12 12 19 19 6 6 7 7 19 19 5 5 9 9 5 5 8 8 5 5 11 11 5 5 10 10 6 6 20 20 6 6 21 21 1 1 7 7 7 7 22 22 8 8 23 23 9 9 24 24 10 10 25 25 11 11 26 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 12 12 6 6 6 6 6 6 7 7 7 7 7 7 12 12 12 12 12 12 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 4 5 8 9 8 9 8 9 10 11 10 11 10 11 3 4 3 4 3 4 13 20 13 20 14 21 14 21 1 15 1 15 16 22 16 22 17 23 17 23 17 24 17 24 18 25 18 25 18 26 18 26 2 14 2 14 2 13 2 13 16 27 16 27 15 27 15 -0.0922 179.9681 93.0064 -84.981 -142.3446 39.668 -25.5454 156.4672 -105.1632 72.836 129.4068 -52.594 13.4005 -168.6003 118.192 -61.7434 -116.6388 63.4257 0.3909 -179.5445 -177.8934 1.6185 0.1732 179.6852 178.0613 -3.0368 0.0877 178.9896 -1.5227 178.173 -179.6024 0.0933 -178.3181 2.7185 -0.2189 -179.1822 -0.2223 179.9141 -179.7373 0.3991 -0.2912 179.6394 -179.2026 0.728 179.7248 -0.2679 0.0179 -179.9748 0.2344 -179.806 179.1829 -0.8575 -179.7977 0.0117 0.0661 179.8756 -179.9483 0.2424 0.121 -179.6883 -0.0088 -179.9991 179.9838 -0.0065 -0.1149 179.8754 179.9258 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 271.0545999999998 AuxInfo=1/0/N:16,18,11,15,8,9,13,14,6,17,7,10,5,12,2,1,3,4/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,18.1/rA:28ClClOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s1s7;s7;s3s4s5;s8;s9;s10;s11;s2s13s14;s15s16;s5;s8;s9;s11;s13;s14;s15;s16;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.189546 0.000000 4.726617 6.734688 0.000000 4.508011 7.692695 2.269228 0.000000 3.083273 6.002137 2.402958 2.449949 0.000000 4.132814 4.510793 2.980975 3.533905 1.491344 0.000000 2.726543 6.757942 3.728590 2.813168 1.534987 2.527520 0.000000 4.200827 4.000022 4.053630 4.826930 2.500181 1.394904 3.280990 0.000000 5.437998 4.000045 3.196745 3.703504 2.499962 1.394907 3.429051 2.415969 0.000000 1.726067 7.705050 4.607481 3.742326 2.523626 3.578627 1.374231 3.961075 4.681977 0.000000 4.016749 6.769274 4.393657 3.028942 2.481937 3.046899 1.376310 3.938552 3.457321 2.416103 0.000000 4.013854 6.792070 1.359836 1.222907 1.534634 2.550872 2.523288 3.787667 2.919139 3.507003 3.102343 0.000000 5.541134 2.703304 5.031213 5.944593 3.782024 2.416178 4.528823 1.394930 2.789878 5.261752 4.940492 4.919501 0.000000 6.529073 2.703219 4.370210 5.074852 3.781800 2.416054 4.637222 2.789657 1.394934 5.823840 4.566165 4.286660 2.415994 0.000000 2.690081 8.593443 5.873923 4.645000 3.798531 4.739113 2.380746 5.071564 5.717313 1.394964 2.789830 4.671045 6.261586 6.795240 0.000000 4.515605 7.765277 5.707558 4.092004 3.770778 4.351370 2.381807 5.053792 4.766328 2.789820 1.394727 4.375232 5.993955 5.753756 2.416092 0.000000 6.572333 1.720864 5.162029 6.046931 4.281274 2.789930 5.087206 2.416015 2.416129 6.066274 5.203556 5.120150 1.394909 1.394880 7.030986 6.301551 0.000000 3.992759 8.620552 6.338425 4.790057 4.284098 5.052033 2.749538 5.535922 5.752037 2.416062 2.415935 5.023900 6.582460 6.765325 1.394915 1.394923 7.133734 0.000000 2.489052 6.380738 2.499698 3.066933 1.095624 2.071743 2.171927 2.595958 3.272373 2.609937 3.393474 2.058159 3.950039 4.423953 4.001177 4.551010 4.692468 4.791559 0.000000 3.494845 4.849345 4.439818 5.167233 2.720968 2.163162 3.298773 1.086759 3.406167 3.590933 4.211690 4.135492 2.146058 3.876338 4.697663 5.187453 3.395353 5.392208 2.454641 0.000000 5.804140 4.838362 2.956501 3.114445 2.737441 2.172969 3.569688 3.412016 1.086289 4.913852 3.380176 2.609515 3.875749 2.135156 5.884522 4.680329 3.388154 5.788508 3.638821 4.321862 0.000000 4.891779 6.276559 4.214667 2.932434 2.696807 2.919488 2.165255 3.994416 2.869978 3.407747 1.084696 3.031758 4.806189 3.921893 3.874274 2.138520 4.776185 3.389675 3.760278 4.525603 2.590560 0.000000 5.932722 2.866602 5.944854 6.920288 4.645212 3.395653 5.295036 2.146274 3.876681 5.831974 5.779349 5.869220 1.086880 3.406310 6.768384 6.722902 2.163298 7.169706 4.650379 2.455215 4.962613 5.749723 0.000000 7.516038 2.866199 4.925299 5.548329 4.645256 3.395820 5.459770 3.876673 2.146539 6.718211 5.200032 4.904363 3.406385 1.087091 7.631748 6.336176 2.163246 7.466585 5.358945 4.963386 2.439116 4.390038 4.313616 0.000000 2.842023 9.438847 6.691311 5.539345 4.685169 5.647943 3.375388 5.832834 6.712798 2.164679 3.876840 5.556588 7.021615 7.768132 1.087110 3.395053 7.903431 2.145270 4.700047 5.299770 6.924535 4.961165 7.415476 8.642531 0.000000 5.601658 8.056244 6.418710 4.691639 4.635396 5.053635 3.370025 5.796645 5.219950 3.875911 2.154241 5.100245 6.585435 6.084097 3.400136 1.086094 6.713786 2.153886 5.507726 6.049027 5.024771 2.458535 7.334082 6.514010 4.289163 0.000000 4.844288 9.476454 7.397075 5.748390 5.370100 6.103203 3.835586 6.532166 6.758595 3.400322 3.400030 6.071057 7.517567 7.715250 2.154212 2.154016 8.058627 1.086048 5.859150 6.358597 6.773160 4.282883 8.050327 8.376593 2.466658 2.480392 0.000000 5.465770 7.452700 0.980918 2.391131 3.276905 3.892163 4.460785 5.012922 3.906521 5.327968 4.999561 1.950242 5.935055 5.035327 6.524750 6.259280 5.944528 6.925800 3.407109 5.420720 3.449210 4.745282 6.866596 5.435277 7.333029 6.897939 7.950812 0.000000 0.5380178 0.1969592 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0.38622 0.39037 0.39565 0.40614 0.40978 0.42133 0.42370 0.42637 0.43239 0.44693 0.46484 0.47955 0.48814 0.49838 0.51127 0.51454 0.51936 0.52430 0.52674 0.53997 0.55773 0.58918 0.61064 0.61606 0.63090 0.63610 0.64495 0.65090 0.66790 0.67249 0.69225 0.69353 0.70833 0.71413 0.71795 0.73239 0.73727 0.74653 0.77801 0.79993 0.81303 0.84158 0.84314 0.87319 0.89739 0.91265 0.92370 0.94130 0.95566 0.97369 0.98018 0.98839 1.02486 1.02749 1.04883 1.06559 1.08016 1.10215 1.13464 1.17411 1.17906 1.19515 1.24700 1.27458 1.33744 1.36462 1.41460 1.48253 1.49653 1.63661 1.72070 5.86885 5.87516 5.89600 5.90099 5.90254 5.92183 8.85477 8.91589 22.25228 22.36269 22.45896 22.52122 22.54590 22.56612 22.57681 22.63145 22.66964 22.69198 22.70865 22.71747 22.78731 22.81595 41.46225 41.54239 217.77110 217.84148 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 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|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.71907 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3.697150 3.052242 0.000000 5.192095 2.794616 5.659466 5.517456 3.855134 2.463620 4.626396 1.412216 2.832138 5.177782 5.321879 4.938035 0.000000 6.362692 2.795879 5.457840 4.392095 3.891754 2.459546 4.617904 2.824913 1.412866 5.685816 4.718386 4.397099 2.458673 0.000000 2.771805 8.493045 5.553407 5.442808 3.894620 4.748420 2.479704 5.126377 5.615660 1.408608 2.821412 4.876679 6.230406 6.643269 0.000000 4.633333 8.065164 5.481535 4.372527 3.881555 4.525850 2.469257 5.408349 4.782502 2.796615 1.409875 4.394982 6.349053 5.823623 2.443512 0.000000 6.263770 1.825177 6.069257 5.440465 4.358333 2.817864 5.106132 2.425086 2.429595 5.913095 5.472416 5.170527 1.407486 1.407340 6.890921 6.509717 0.000000 4.097714 8.698416 6.045795 5.403950 4.400202 5.148575 2.860928 5.758991 5.695069 2.430610 2.446607 5.156796 6.752370 6.699965 1.411835 1.413412 7.154280 0.000000 2.553082 6.588660 2.343660 3.311148 1.100761 2.153768 2.151627 2.610470 3.438788 2.648348 3.450048 2.119817 4.011213 4.594954 4.053596 4.616788 4.798548 4.859653 0.000000 3.177022 4.963297 4.476570 5.025599 2.722694 2.180725 3.469244 1.095660 3.437493 3.651813 4.624687 4.057095 2.168707 3.920553 4.864279 5.635208 3.416735 5.738096 2.365809 0.000000 5.840664 4.964643 4.012549 2.362143 2.823618 2.182443 3.463352 3.438417 1.094507 4.818219 3.284425 2.751814 3.926533 2.168787 5.763371 4.538329 3.419182 5.643683 3.812101 4.348193 0.000000 5.000335 6.872207 4.142020 2.451310 2.762182 3.202157 2.168377 4.456771 3.072791 3.408913 1.094501 2.821345 5.351949 4.261038 3.915844 2.174473 5.248550 3.438050 3.798283 4.985157 2.530929 0.000000 5.528336 2.925024 6.481553 6.548958 4.724660 3.456540 5.439317 2.184261 3.925766 5.779100 6.225922 5.882273 1.093643 3.447447 6.781169 7.167666 2.177890 7.417660 4.698547 2.505973 5.020136 6.354018 0.000000 7.382579 2.924315 6.169404 4.815827 4.779230 3.452645 5.429213 3.918704 2.183272 6.571873 5.299520 5.068579 3.446515 1.093825 7.444851 6.333546 2.176180 7.336629 5.565316 5.014333 2.504168 4.675977 4.346015 0.000000 2.865080 9.189459 6.322628 6.450687 4.758502 5.598911 3.461019 5.780331 6.564829 2.172709 3.914924 5.793308 6.855463 7.535013 1.093657 3.441908 7.642977 2.185953 4.725073 5.352610 6.790824 5.009341 7.271079 8.378889 0.000000 5.728180 8.485235 6.220229 4.796418 4.749486 5.271292 3.454863 6.231286 5.271518 3.891463 2.171887 5.071187 7.056830 6.222206 3.437386 1.094879 7.033223 2.179704 5.579245 6.571752 4.873637 2.499815 7.913416 6.563426 4.351857 0.000000 4.943361 9.533676 7.089896 6.401996 5.495103 6.205206 3.955866 6.765559 6.695065 3.422925 3.442774 6.219239 7.692761 7.633308 2.171920 2.185682 8.070853 1.094954 5.932972 6.725195 6.619468 4.348107 8.310881 8.216990 2.514721 2.522496 0.000000 5.446017 8.433828 0.996800 2.391338 3.279606 4.284869 4.249604 5.297646 4.727682 5.161857 4.799465 1.967297 6.454141 5.988646 6.314476 6.012689 6.726941 6.680421 3.334730 5.423745 4.380536 4.551027 7.311160 6.574720 7.108641 6.636552 7.690190 0.000000 0.4752672 0.1966188 0.1842802 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= 209 209 209 209 209 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 46766 LenC2= 8193 LenP2D= 26515. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 7.03D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 208 208 208 208 208 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1608.60151652418 -1608.59742636222 0.004090161956 -1608.85595774970 -0.258531387476 -1608.78797038600 0.067987363702 -1608.97154873525 -0.183578349251 -1608.97784199785 -0.006293262599 -1608.97952149929 -0.001679501446 -1608.97966297912 -0.000141479821 -1608.97967401992 -0.000011040808 -1608.97979682899 -0.000122809067 -1608.97979658830 0.000000240688 -1608.97979701834 -0.000000430039 -1608.97979730016 -0.000000281822 -1608.97979732722 -0.000000027056 -1608.97979733328 -0.000000006063 -1608.97979733358 -0.000000000301 -1608.97979733356 0.000000000022 -1608.97979733357 -0.000000000010 -1608.97979733 18 1.604310014597e+03 -6.726792087925e+03 2.046433691883e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904980. IVT= 161166 IEndB= 161166 NGot= 939524096 MDV= 664728165 LenX= 664728165 LenY= 664681068 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.93635047e-01 -4.56942811e-02 -1.62090492e-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 17 17 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 -0.000693955 -0.012476311 0.043749887 0.042546997 0.017499529 -0.005264719 0.021385856 -0.005575371 0.018451589 -0.027708605 -0.013371031 -0.030231983 -0.015467419 -0.011713475 0.009069080 -0.004188835 -0.008566397 -0.006279299 0.046236045 -0.038818536 0.016563868 0.001033260 0.003595432 0.004760101 0.006416599 0.002215421 -0.006459377 -0.019245940 0.021535634 -0.024986476 -0.009651892 0.013746609 -0.022723463 0.006830221 0.028154991 0.009640917 0.001588720 0.008361850 0.010277161 0.005174886 -0.004235974 -0.011392112 -0.013595637 0.008246626 0.007015157 0.001609029 0.003211036 -0.014838698 -0.027351528 -0.011658575 0.002872622 -0.006332574 0.005578809 -0.002458308 -0.004744956 0.002315559 0.008485311 -0.003880521 0.000659773 0.004615421 -0.003353147 -0.004939311 -0.002897928 0.005940436 -0.003810423 0.000015800 0.003928871 0.003525992 0.002727615 0.004873535 -0.000078822 -0.003578387 -0.002988842 0.000760621 0.004942005 -0.000457111 0.001986920 -0.006090415 -0.004800792 0.003808402 -0.000855968 -0.003102700 -0.009958980 -0.005129401 0.046236045 0.014281974 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1609.00474198533 -1609.00484349622 -0.000101510898 -1609.00484354033 -0.000000044106 -1609.00474331126 0.000100229072 -1609.00474272405 0.000000587210 -1609.00474361314 -0.000000889096 -1609.00474377927 -0.000000166127 -1609.00474386285 -0.000000083579 -1609.00474386454 -0.000000001693 -1609.00474386490 -0.000000000357 -1609.00474386496 -0.000000000060 -1609.00474386494 0.000000000019 -1609.00474386 12 1.603019415377e+03 -6.668852610778e+03 2.018213981511e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904980. IVT= 161166 IEndB= 161166 NGot= 939524096 MDV= 664728165 LenX= 664728165 LenY= 664681068 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= 23436 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 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 O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.714961 -100.704340 -18.827666 -18.784816 -10.056210 -9.979700 -9.972059 -9.949267 -9.948029 -9.938350 -9.929952 -9.927166 -9.926278 -9.925695 -9.923865 -9.923334 -9.922898 -9.921083 -9.193964 -9.183359 -7.019491 -7.009091 -7.006071 -7.005848 -6.995426 -6.995053 -1.034970 -0.954220 -0.825665 -0.814135 -0.777620 -0.769107 -0.740677 -0.695607 -0.689387 -0.677586 -0.655015 -0.587731 -0.572813 -0.563477 -0.551665 -0.530538 -0.481851 -0.474947 -0.460956 -0.438297 -0.430613 -0.425597 -0.424742 -0.412704 -0.407409 -0.395005 -0.392674 -0.380715 -0.374866 -0.358553 -0.353292 -0.351744 -0.337471 -0.328457 -0.325086 -0.323032 -0.300151 -0.292624 -0.291263 -0.279378 -0.270203 -0.252533 -0.244749 -0.241987 -0.231432 -0.222011 -0.076790 -0.064670 -0.059941 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0.04791 0.20956 0.14643 0.22553 0.00531 0.01989 -0.04399 -0.06535 0.37073 -0.05854 -0.16039 0.15236 0.07718 0.14645 -0.17802 -0.03577 0.06307 -0.18544 -0.11932 -0.00305 0.10046 -0.06089 -0.02685 -0.34242 -0.31321 -0.21067 0.18183 -0.16952 -0.13560 -1.34781 0.73386 0.26961 0.19037 0.65313 0.60548 0.22218 -0.20713 -0.76627 -0.65774 -0.29494 -0.34976 0.14861 0.04137 0.34225 -0.18715 -0.40128 -0.24699 0.07787 -0.15184 -0.26969 0.14819 0.15716 -0.00730 0.01707 0.01101 -0.40178 0.03015 -0.10227 -0.01627 0.33155 -0.50730 -0.00050 -0.00825 0.00446 -0.00209 0.00078 -0.00458 -0.00574 -0.01338 -0.00954 -0.00119 0.03600 0.01590 -0.00046 0.01087 -0.00690 -0.01907 -0.00518 -0.05398 -0.06324 -0.00263 -0.00130 -0.00654 -0.00209 -0.00604 -0.00142 -0.00310 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74383 1.22402 0.97478 1.00991 1.08745 0.93498 1.80255 1.80251 1.78240 0.22749 0.22755 0.22896 0.91859 0.91770 0.66340 0.96831 0.96700 0.59004 0.74383 1.22402 0.97457 1.01044 1.08769 0.92796 1.78609 1.79838 1.80307 0.22871 0.22805 0.22732 0.71012 0.86341 0.92701 0.65115 0.89701 0.96838 1.13239 0.85933 0.95791 0.88596 1.25053 1.00218 1.18769 0.49722 0.21573 0.40915 1.13253 0.85916 0.97471 0.86069 1.02998 1.29077 1.05721 0.37921 0.43957 0.21982 1.17419 0.81394 0.71460 0.75207 0.87120 0.84995 0.95340 0.04952 0.07419 0.24135 1.17440 0.81397 0.75354 0.39984 0.85220 0.81563 0.90885 -0.09807 0.11253 -0.23475 1.17439 0.81390 0.75292 0.37071 0.83988 0.83065 0.91104 -0.02938 0.04206 -0.31437 1.17439 0.81403 0.75388 0.55847 0.88636 0.80388 0.92083 0.13023 0.17914 0.18798 1.17438 0.81401 0.75224 0.56568 0.88183 0.81517 0.91917 0.07019 0.20924 0.16440 1.17451 0.81381 0.74267 0.75627 0.90180 0.88672 0.73814 0.17141 0.19211 -0.01899 1.17438 0.81400 0.75416 0.56171 0.86111 0.83604 0.91686 0.15540 0.16521 0.09792 1.17469 0.81384 0.80775 0.27029 0.70698 0.87205 0.83604 0.17804 0.10972 0.05994 1.17438 0.81408 0.75339 0.52450 0.88590 0.82394 0.90714 0.05639 0.20749 0.06215 1.17438 0.81407 0.75284 0.52719 0.89379 0.80717 0.91581 0.08516 0.13953 0.10669 1.17438 0.81408 0.75485 0.51686 0.85122 0.83210 0.93332 0.13783 0.15195 0.05899 1.17440 0.81413 0.75510 0.52594 0.84323 0.82298 0.94266 0.09656 0.13020 0.13802 1.17452 0.81398 0.75132 0.65280 0.76433 0.82300 0.94222 0.01380 0.16659 0.00885 1.17442 0.81416 0.75653 0.54027 0.85973 0.83597 0.90668 0.17209 0.18980 -0.01939 0.50731 0.21015 0.51360 0.23749 0.51072 0.21521 0.51088 0.22701 0.51134 0.23234 0.51142 0.23348 0.51130 0.23076 0.51474 0.25053 0.51452 0.24761 0.47163 0.14661 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 Cl Cl 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 -0.071467 -0.057219 -0.398096 -0.243658 -0.494415 0.501868 0.608204 -0.409182 -0.366317 -0.358465 -0.336788 0.170641 -0.209364 -0.216637 -0.225587 -0.243209 -0.111408 -0.230258 0.282543 0.248912 0.274073 0.262102 0.256320 0.255105 0.257940 0.234728 0.237869 0.381762 0.00000 -9.23985733e-01 -1.76395626e-01 -2.09163505e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3485 -0.4484 -0.5316 2.4493 -121.9355 -110.7901 -114.6923 -7.3006 3.8901 -1.0738 -6.1295 5.0158 1.1137 -7.3006 3.8901 -1.0738 -161.0287 -114.0331 -58.2197 -58.4717 -4.8303 -28.3038 -14.3043 2.6516 -7.6976 11.8368 -5460.1561 -1283.2192 -1235.4923 -405.0819 101.8982 -193.4043 -63.8221 135.9213 -65.4500 -1096.1468 -1031.0801 -520.1324 -6.4755 50.5092 -82.8132 0 -1609.0047439 4.545E-9 1.115E-5 -4.5571585,3.7291547,0.8280038,-5.4278144,2.8922153,-0.7983229 C01 [X(C14H10Cl2O2)] -0.9239857 -0.1763956 -0.2091635 @ 0.000000835 0.000004606 0.000008266 -0.000001942 0.000000236 -0.000005752 0.000004592 0.000014826 -0.000011545 0.000006171 -0.000005975 -0.000027222 -0.000008613 -0.000036382 -0.000011057 0.000013150 0.000016995 -0.000002336 0.000006406 0.000010340 0.000005993 0.000001930 0.000011824 0.000004751 -0.000018616 -0.000014426 0.000006606 0.000001887 0.000002137 -0.000012474 -0.000005601 -0.000000326 -0.000007443 -0.000009778 0.000006196 0.000066862 -0.000010378 -0.000002494 -0.000000897 0.000012648 0.000006314 -0.000001787 0.000002774 0.000005010 -0.000001469 0.000005404 -0.000004136 0.000003869 0.000000758 -0.000005841 -0.000016086 -0.000006062 -0.000003179 -0.000000164 0.000001568 0.000005429 0.000004810 0.000002171 0.000002688 -0.000003220 -0.000003267 -0.000004572 -0.000000561 -0.000001656 -0.000006513 0.000003889 0.000004995 0.000005163 -0.000007631 -0.000002301 -0.000006651 -0.000002583 0.000001897 0.000003558 -0.000000758 -0.000002828 -0.000007509 -0.000001239 0.000001580 -0.000000881 -0.000002745 0.000002277 0.000003563 0.000011922 271.0545999999998 AuxInfo=1/0/N:16,18,11,15,8,9,13,14,6,17,7,10,5,12,2,1,3,4/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,18.1/rA:28ClClOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s1s7;s7;s3s4s5;s8;s9;s10;s11;s2s13s14;s15s16;s5;s8;s9;s11;s13;s14;s15;s16;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000036678 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C14H10Cl2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 271.0545999999998 0 1 AuxInfo=1/0/N:16,18,11,15,8,9,13,14,6,17,7,10,5,12,2,1,3,4/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,18.1/rA:28ClClOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s1s7;s7;s3s4s5;s8;s9;s10;s11;s2s13s14;s15s16;s5;s8;s9;s11;s13;s14;s15;s16;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15301.inp" -scrdir="/scratch/" chk=000036678-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 000036678 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 35 35 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 34.9688527 34.9688527 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 3 3 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 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| 0.000168 0.000045 0.081248 0.032469 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.147820e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1438.6145035632 216 496 216 72 72 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.0545999999998 AuxInfo=1/0/N:16,18,11,15,8,9,13,14,6,17,7,10,5,12,2,1,3,4/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,18.1/rA:28ClClOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s1s7;s7;s3s4s5;s8;s9;s10;s11;s2s13s14;s15s16;s5;s8;s9;s11;s13;s14;s15;s16;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.907812 0.000000 4.507538 7.823855 0.000000 5.434451 7.128211 2.315311 0.000000 3.179756 6.183326 2.406176 2.497070 0.000000 4.045658 4.643040 3.502599 3.149466 1.541792 0.000000 2.833525 6.872901 3.469911 3.132327 1.539639 2.548094 0.000000 3.934488 4.106679 4.429496 4.522376 2.540897 1.418027 3.393915 0.000000 5.377493 4.110558 4.174692 3.065362 2.598790 1.417483 3.382282 2.442502 0.000000 1.837771 7.613350 4.318758 4.457564 2.586155 3.544316 1.415849 3.941578 4.583651 0.000000 4.132113 7.140056 4.234833 3.089665 2.578304 3.251429 1.420686 4.303357 3.534217 2.416502 0.000000 4.364807 6.951375 1.396393 1.252131 1.528118 2.545513 2.522547 3.758968 3.022856 3.697150 3.052242 0.000000 5.192096 2.794616 5.659466 5.517457 3.855135 2.463621 4.626397 1.412216 2.832139 5.177782 5.321880 4.938035 0.000000 6.362692 2.795879 5.457839 4.392095 3.891754 2.459546 4.617904 2.824912 1.412866 5.685816 4.718387 4.397099 2.458673 0.000000 2.771805 8.493045 5.553408 5.442808 3.894620 4.748420 2.479704 5.126378 5.615660 1.408608 2.821412 4.876679 6.230407 6.643270 0.000000 4.633332 8.065164 5.481535 4.372527 3.881555 4.525849 2.469257 5.408349 4.782502 2.796614 1.409875 4.394983 6.349054 5.823623 2.443512 0.000000 6.263770 1.825177 6.069257 5.440465 4.358333 2.817864 5.106132 2.425086 2.429594 5.913095 5.472416 5.170526 1.407486 1.407339 6.890921 6.509717 0.000000 4.097714 8.698415 6.045794 5.403949 4.400201 5.148574 2.860927 5.758991 5.695068 2.430610 2.446606 5.156796 6.752370 6.699964 1.411835 1.413411 7.154280 0.000000 2.553082 6.588660 2.343660 3.311148 1.100761 2.153767 2.151627 2.610471 3.438788 2.648348 3.450047 2.119817 4.011214 4.594954 4.053596 4.616787 4.798548 4.859653 0.000000 3.177022 4.963297 4.476569 5.025599 2.722694 2.180725 3.469244 1.095660 3.437493 3.651812 4.624687 4.057095 2.168708 3.920552 4.864279 5.635208 3.416735 5.738096 2.365809 0.000000 5.840664 4.964642 4.012549 2.362144 2.823618 2.182443 3.463353 3.438417 1.094507 4.818219 3.284425 2.751814 3.926534 2.168787 5.763372 4.538329 3.419182 5.643683 3.812101 4.348192 0.000000 5.000336 6.872208 4.142019 2.451310 2.762182 3.202157 2.168378 4.456771 3.072791 3.408913 1.094501 2.821345 5.351950 4.261038 3.915844 2.174473 5.248550 3.438049 3.798282 4.985157 2.530929 0.000000 5.528337 2.925023 6.481553 6.548958 4.724660 3.456540 5.439317 2.184261 3.925766 5.779101 6.225922 5.882273 1.093643 3.447446 6.781169 7.167666 2.177890 7.417660 4.698548 2.505974 5.020136 6.354018 0.000000 7.382579 2.924315 6.169404 4.815827 4.779231 3.452646 5.429213 3.918704 2.183272 6.571873 5.299520 5.068579 3.446516 1.093825 7.444851 6.333546 2.176180 7.336629 5.565317 5.014333 2.504168 4.675977 4.346016 0.000000 2.865080 9.189458 6.322628 6.450687 4.758501 5.598910 3.461018 5.780331 6.564828 2.172709 3.914924 5.793309 6.855463 7.535013 1.093657 3.441908 7.642977 2.185954 4.725072 5.352609 6.790825 5.009341 7.271079 8.378889 0.000000 5.728180 8.485234 6.220229 4.796418 4.749485 5.271292 3.454863 6.231286 5.271518 3.891462 2.171887 5.071187 7.056830 6.222206 3.437386 1.094879 7.033223 2.179704 5.579245 6.571752 4.873637 2.499814 7.913416 6.563426 4.351857 0.000000 4.943361 9.533675 7.089895 6.401995 5.495102 6.205205 3.955866 6.765558 6.695064 3.422925 3.442774 6.219239 7.692761 7.633307 2.171920 2.185681 8.070852 1.094954 5.932971 6.725195 6.619467 4.348106 8.310880 8.216990 2.514721 2.522495 0.000000 5.446018 8.433828 0.996800 2.391338 3.279606 4.284868 4.249605 5.297646 4.727682 5.161858 4.799465 1.967297 6.454141 5.988645 6.314477 6.012689 6.726941 6.680421 3.334730 5.423744 4.380537 4.551027 7.311161 6.574720 7.108642 6.636552 7.690189 0.000000 C14H10Cl2O2 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 0 271.0545999999998 AuxInfo=1/0/N:16,18,11,15,8,9,13,14,6,17,7,10,5,12,2,1,3,4/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,18.1/rA:28ClClOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s1s7;s7;s3s4s5;s8;s9;s10;s11;s2s13s14;s15s16;s5;s8;s9;s11;s13;s14;s15;s16;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4752672 0.1966188 0.1842803 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= 9316 NPrTT= 46766 LenC2= 8193 LenP2D= 26515. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 7.03D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 208 208 208 208 208 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1608.67497682418 -1608.63253875085 0.042438073328 -1608.86221684478 -0.229678093926 -1608.82420673934 0.038010105433 -1608.99382615874 -0.169619419396 -1609.00256452127 -0.008738362534 -1609.00441389126 -0.001849369989 -1609.00456452165 -0.000150630384 -1609.00458181599 -0.000017294346 -1609.00470887993 -0.000127063933 -1609.00470574317 0.000003136761 -1609.00470955976 -0.000003816599 -1609.00470962147 -0.000000061701 -1609.00470970881 -0.000000087343 -1609.00470971775 -0.000000008945 -1609.00470971879 -0.000000001035 -1609.00470971880 -0.000000000016 -1609.00470971884 -0.000000000040 -1609.00470972 18 1.603019467352e+03 -6.668852511151e+03 2.018213830517e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905332. IVT= 161518 IEndB= 161518 NGot= 939524096 MDV= 664727813 LenX= 664727813 LenY= 664680716 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279752326. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.19D-14 1.15D-09 XBig12= 3.26D+02 9.55D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.19D-14 1.15D-09 XBig12= 8.93D+01 1.92D+00. 84 vectors produced by pass 2 Test12= 1.19D-14 1.15D-09 XBig12= 6.30D-01 1.20D-01. 84 vectors produced by pass 3 Test12= 1.19D-14 1.15D-09 XBig12= 6.55D-04 3.35D-03. 74 vectors produced by pass 4 Test12= 1.19D-14 1.15D-09 XBig12= 1.37D-07 2.68D-05. 15 vectors produced by pass 5 Test12= 1.19D-14 1.15D-09 XBig12= 1.88D-11 3.49D-07. 3 vectors produced by pass 6 Test12= 1.19D-14 1.15D-09 XBig12= 4.12D-15 7.29D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 428 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 201.718 4.192 142.263 0.027 15.732 164.462 326.306 15.198 262.841 17.786 67.439 359.811 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1968S Thu May 4 22:36:10 2017 -100.71497 -100.70435 -18.82767 -18.78481 -10.05621 -9.97970 -9.97206 -9.94927 -9.94803 -9.93835 -9.92995 -9.92716 -9.92628 -9.92569 -9.92387 -9.92333 -9.92289 -9.92108 -9.19397 -9.18337 -7.01950 -7.00910 -7.00608 -7.00585 -6.99544 -6.99506 -1.03497 -0.95422 -0.82566 -0.81414 -0.77762 -0.76911 -0.74068 -0.69561 -0.68939 -0.67759 -0.65502 -0.58773 -0.57281 -0.56348 -0.55166 -0.53054 -0.48185 -0.47495 -0.46095 -0.43830 -0.43061 -0.42560 -0.42474 -0.41271 -0.40741 -0.39501 -0.39268 -0.38071 -0.37487 -0.35855 -0.35329 -0.35175 -0.33747 -0.32846 -0.32509 -0.32303 -0.30015 -0.29263 -0.29127 -0.27938 -0.27020 -0.25253 -0.24475 -0.24199 -0.23143 -0.22201 -0.07680 -0.06467 -0.05994 -0.05087 -0.03905 -0.02818 -0.01629 0.02690 0.06977 0.08593 0.09447 0.10226 0.10391 0.11319 0.12371 0.12984 0.13536 0.14384 0.15117 0.15371 0.16776 0.17587 0.19050 0.19514 0.20464 0.22013 0.23181 0.23679 0.24395 0.25091 0.25846 0.26582 0.27123 0.28637 0.29321 0.29816 0.31275 0.32260 0.32617 0.33299 0.34113 0.34217 0.34815 0.35345 0.36059 0.36754 0.37500 0.37852 0.37910 0.38473 0.39652 0.40675 0.40836 0.41486 0.41832 0.42510 0.43568 0.44668 0.45092 0.46022 0.47044 0.48158 0.49323 0.51140 0.52221 0.53242 0.54070 0.54572 0.56788 0.59726 0.60406 0.60635 0.61805 0.62688 0.63567 0.65553 0.66643 0.66980 0.68009 0.69041 0.70481 0.71471 0.73290 0.73405 0.75548 0.76781 0.79018 0.79629 0.82365 0.83156 0.84383 0.87579 0.88283 0.90239 0.90939 0.92535 0.95738 0.97194 0.98934 0.99935 1.01520 1.02952 1.05112 1.06302 1.09819 1.11753 1.14620 1.16401 1.20146 1.20734 1.25498 1.31279 1.33617 1.37222 1.45266 1.48238 1.61202 1.70944 5.87376 5.88076 5.90220 5.90467 5.90913 5.92798 8.80141 8.84199 22.23324 22.34295 22.43620 22.51494 22.52842 22.55766 22.56162 22.62063 22.64488 22.67274 22.67429 22.68784 22.75541 22.78124 41.43695 41.52515 217.70266 217.74892 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 Cl Cl 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 -0.071454 -0.057254 -0.398049 -0.243667 -0.494291 0.501948 0.608118 -0.409222 -0.366419 -0.358477 -0.336710 0.170538 -0.209397 -0.216703 -0.225613 -0.243202 -0.111323 -0.230261 0.282565 0.248941 0.274118 0.262058 0.256338 0.255127 0.257951 0.234714 0.237873 0.381751 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 Cl Cl O O C C C C C C C C C C C C C C -0.071454 -0.057254 -0.016298 -0.243667 -0.211725 0.501948 0.608118 -0.160281 -0.092301 -0.358477 -0.074652 0.170538 0.046941 0.038425 0.032338 -0.008488 -0.111323 0.007612 0.00000 -9.23604724e-01 1.49839302e-01 2.30565961e-01 2.01717820e+02 4.19192485e+00 1.42262501e+02 2.66079697e-02 1.57321105e+01 1.64462423e+02 -8.4572 -6.2161 -3.0076 0.0018 0.0020 0.0023 12.4262 32.4430 38.7954 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.2385 32.4293 38.7924 45.8342 93.4077 114.9127 142.9159 148.7184 173.1507 234.8434 252.7459 285.6630 330.0484 341.0192 351.8134 404.5226 409.1060 418.0846 447.6569 497.0656 518.5115 555.3961 597.8702 622.4975 634.9806 664.1371 694.8187 705.8326 728.1681 736.8172 761.5745 806.9585 833.8845 842.1253 859.0974 870.6127 924.6567 952.1487 961.0322 979.6413 989.9754 999.8904 1010.6247 1041.4915 1057.0944 1075.5403 1112.6204 1126.6492 1173.6445 1180.2205 1191.7021 1194.6742 1238.5226 1244.6541 1292.7840 1306.7908 1346.5482 1379.3407 1384.3282 1406.8655 1426.3267 1460.4243 1476.8678 1574.7995 1586.2804 1595.5069 1603.0625 1652.4936 3078.5991 3139.3814 3141.7915 3151.1667 3154.0454 3165.9240 3170.6670 3174.0138 3177.4571 3501.0319 6.2498 8.3322 7.4034 5.2550 7.4114 9.5153 6.4537 6.3304 11.5492 7.9173 6.5846 7.8938 6.4119 5.3856 6.7722 9.0564 2.9486 7.9507 3.3251 3.3378 3.9574 3.2538 3.6046 5.3529 2.9144 2.7175 5.9919 4.0630 4.8643 4.1625 1.2898 2.5215 1.4068 1.9061 2.8876 1.6389 4.2055 1.3736 1.4764 1.3565 1.3444 4.4977 6.3681 2.2159 2.4601 2.6736 1.4633 1.6530 1.1407 2.4112 1.6256 1.3963 1.5484 1.5693 1.4082 1.3591 2.6574 5.0075 4.0052 2.1184 2.1188 2.3720 2.3090 5.9991 7.2899 6.1684 6.7262 7.8869 1.0835 1.0859 1.0897 1.0892 1.0900 1.0951 1.0958 1.0969 1.1001 1.0638 0.0005 0.0052 0.0066 0.0065 0.0381 0.0740 0.0777 0.0825 0.2040 0.2573 0.2478 0.3795 0.4115 0.3690 0.4939 0.8732 0.2908 0.8188 0.3926 0.4859 0.6269 0.5914 0.7591 1.2221 0.6923 0.7062 1.7043 1.1926 1.5196 1.3314 0.4408 0.9674 0.5764 0.7964 1.2557 0.7319 2.1185 0.7337 0.8034 0.7670 0.7763 2.6494 3.8321 1.4162 1.6197 1.8222 1.0673 1.2363 0.9258 1.9789 1.3602 1.1742 1.3994 1.4324 1.3866 1.3675 2.8389 5.6133 4.5222 2.4703 2.5396 2.9808 2.9673 8.7656 10.8077 9.2517 10.1840 12.6892 6.0506 6.3057 6.3376 6.3721 6.3889 6.4668 6.4907 6.5111 6.5438 7.6828 0.2472 1.7002 2.6108 0.1147 0.7900 1.0291 0.0814 0.9054 0.9480 1.7529 0.3918 0.8622 1.5877 0.5147 0.2528 6.7704 0.0145 17.5037 10.5747 12.4558 3.2617 44.9108 76.1764 15.8001 52.7293 50.0572 10.4018 22.7695 13.6334 9.9351 94.8949 48.1460 1.9547 17.3534 9.6127 0.5247 9.2726 1.2150 0.8976 0.5262 0.4244 50.8014 36.6411 5.7856 343.1048 25.5893 12.5851 0.6276 1.5390 0.3400 1.6833 0.0913 3.0748 3.1436 6.4730 5.0519 55.9342 0.1615 18.7646 13.3157 19.9907 52.4600 93.9288 6.2065 0.8917 4.5203 5.2275 144.6783 4.0981 2.2704 3.1510 2.9179 6.6698 4.3376 4.3280 1.9326 13.0051 31.1582 17 17 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 0.19 -0.14 0.06 -0.04 -0.03 -0.08 0.07 0.07 0.03 0.04 0.03 0.04 -0.03 0.04 0.02 -0.04 0.01 0.00 -0.04 0.05 0.02 0.00 0.14 -0.13 -0.08 -0.13 0.10 0.05 -0.04 0.03 -0.15 0.13 0.00 0.02 0.04 0.03 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