Gaussian 09 GINC-KIMIK2022 CBGUSER 000247040 EM64L-G09RevD.01 29-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 318.9597999999998 0 1 AuxInfo=1/0/N:14,16,10,13,7,8,11,12,17,5,15,6,4,9,1,3,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:26BrClClC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;s4;s5;s5;s2s6;s6;s7;s8;s9;s10;s3s11s12;s13s14;s1s4;s7;s8;s10;s11;s12;s13;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13698.inp" -scrdir="/scratch/" chk=000247040.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000247040 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 79 35 35 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 34.9688527 34.9688527 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 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 16 17 17 9 15 5 6 17 7 8 9 10 11 18 12 19 13 14 20 15 21 15 22 16 23 16 24 25 26 1.8978 1.7234 1.7268 1.4812 1.4826 1.3373 1.4041 1.4044 1.403 1.4044 1.3969 1.0911 1.3966 1.0908 1.3966 1.3969 1.0911 1.3966 1.0898 1.397 1.0898 1.3976 1.0903 1.3997 1.0899 1.09 1.0883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 4 4 7 4 4 9 5 5 11 5 5 12 2 2 6 6 6 14 7 7 15 8 8 15 9 9 16 10 10 16 3 3 11 13 13 14 1 1 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 6 17 17 7 8 8 9 10 10 11 18 18 12 19 19 6 13 13 14 20 20 15 21 21 15 22 22 16 23 23 16 24 24 11 12 12 14 25 25 4 26 26 115.4864 123.8166 120.697 119.4811 120.2598 120.2591 121.5019 120.1291 118.3677 120.0947 119.9093 119.9949 120.0652 120.035 119.8981 119.4252 118.7173 121.8568 120.3264 119.4739 120.1996 118.6817 120.6499 120.6683 118.7118 120.6602 120.6272 118.9287 120.3719 120.6994 120.3532 119.7728 119.8738 118.9208 118.8924 122.1868 120.1658 119.7875 120.0466 123.0703 112.486 124.4415 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 17 17 5 5 17 17 5 5 6 6 4 4 8 8 4 4 7 7 4 4 10 10 4 4 9 9 5 5 18 18 5 5 19 19 2 2 6 6 6 6 20 20 7 7 21 21 8 8 22 22 9 9 23 23 10 10 24 24 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 5 5 5 5 6 6 6 6 17 17 17 17 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 7 8 7 8 9 10 9 10 1 26 1 26 11 18 11 18 12 19 12 19 2 13 2 13 14 20 14 20 15 21 15 21 15 22 15 22 16 23 16 23 16 24 16 24 3 12 3 12 3 11 3 11 14 25 14 25 13 25 13 25 62.916 -117.0965 -117.0146 62.9729 -121.8303 57.763 58.1027 -122.304 -0.2261 179.2006 179.8467 -0.7266 -179.9878 0.3961 0.0246 -179.5914 179.7614 -0.7211 -0.2512 179.2663 0.0114 179.7019 -179.5888 0.1016 -179.9702 -0.0758 -0.3643 179.5301 0.2099 -179.6825 179.8256 -0.0668 0.2345 179.9078 -179.2837 0.3896 179.8837 -0.1306 0.1911 -179.8231 0.3358 -179.8104 -179.5578 0.296 179.7728 -0.228 -0.3348 179.6644 -179.9954 0.0054 0.3312 -179.668 -0.2239 179.8603 179.7904 -0.1253 -0.0358 179.8797 -179.8895 0.0261 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 139 156 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8128 NPrTT= 39988 LenC2= 7285 LenP2D= 23734. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 205 RedAO= T EigKep= 6.79D-04 NBF= 205 NBsUse= 205 1.00D-06 EigRej= -1.00D+00 NBFU= 205 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00314 0.00738 0.01704 0.01782 0.01834 0.02043 0.02062 0.02081 0.02086 0.02094 0.02105 0.02113 0.02115 0.02119 0.02125 0.02128 0.02131 0.02131 0.02135 0.02167 0.02632 0.03028 0.03484 0.14374 0.15952 0.15992 0.16000 0.16000 0.16001 0.16011 0.16036 0.16189 0.17026 0.19019 0.21402 0.22002 0.22043 0.22694 0.23151 0.23499 0.24077 0.24937 0.24999 0.25244 0.27661 0.28655 0.31329 0.32796 0.34678 0.34685 0.34718 0.34741 0.34794 0.34816 0.34837 0.34901 0.35038 0.35680 0.37025 0.41592 0.41717 0.41859 0.43666 0.45263 0.45359 0.45834 0.46031 0.46160 0.46477 0.48471 0.50872 0.59853 RFO step: Lambda=-2.14014554D-08. 1 2 0.00044594 0.00000009 0.00000007 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 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 3.68452 3.46128 3.44518 2.82092 2.84589 2.57553 2.68831 2.68572 2.68418 2.69371 2.66513 2.06934 2.66685 2.06659 2.66515 2.66164 2.06972 2.66161 2.06661 2.66067 2.06674 2.66710 2.06690 2.67237 2.06876 2.06914 2.06256 2.03665 2.20628 2.03996 2.08458 2.13203 2.06627 2.18380 2.06474 2.03464 2.11617 2.08794 2.07902 2.11267 2.09367 2.07677 2.11870 2.02828 2.13553 2.12876 2.05992 2.09449 2.07180 2.10806 2.10332 2.07535 2.10553 2.10229 2.08659 2.08836 2.10821 2.09149 2.09207 2.09963 2.07946 2.07977 2.12392 2.08922 2.08725 2.10668 2.21378 1.92407 2.14314 0.75623 -2.35789 -2.41239 0.75667 -2.23375 0.90484 0.93223 -2.21237 0.10780 -3.11223 -3.06086 0.00229 -3.13780 0.01611 -0.02264 3.13127 3.12916 0.00193 0.01476 -3.11247 0.05172 -3.13094 -3.08692 0.01361 3.12731 -0.00822 -0.01703 3.13063 0.01453 -3.12709 -3.13932 0.00225 0.00092 -3.13590 3.12828 -0.00854 3.10251 -0.03163 -0.00001 -3.13414 0.00688 -3.13359 -3.14090 0.00182 3.13520 0.00187 -0.00636 -3.13969 3.14036 -0.00950 -0.00599 3.12733 -0.01085 3.13959 3.12320 -0.00954 0.00750 3.14015 -3.13522 -0.00257 0.00000 0.00001 0.00003 0.00001 0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00003 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00003 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 -0.00001 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 0.00006 0.00015 0.00023 0.00002 0.00004 -0.00006 0.00000 0.00000 -0.00001 0.00001 0.00004 -0.00001 0.00003 0.00000 -0.00002 0.00000 0.00000 -0.00004 -0.00003 -0.00003 -0.00002 0.00003 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00006 0.00012 -0.00006 -0.00001 -0.00002 0.00003 -0.00003 0.00005 -0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00006 -0.00002 0.00009 -0.00005 0.00005 -0.00001 -0.00008 0.00004 0.00004 -0.00008 0.00004 0.00004 -0.00009 0.00008 0.00000 0.00004 -0.00001 -0.00003 -0.00006 -0.00007 0.00013 0.00003 -0.00001 -0.00001 -0.00007 0.00000 0.00007 0.00003 0.00005 0.00008 0.00010 0.00040 0.00036 0.00035 0.00031 -0.00009 -0.00014 -0.00003 -0.00008 -0.00001 0.00007 -0.00003 0.00005 -0.00004 -0.00008 -0.00002 -0.00006 -0.00013 -0.00004 -0.00009 0.00001 0.00007 -0.00001 0.00003 -0.00005 0.00005 0.00001 -0.00002 -0.00006 0.00004 -0.00001 0.00008 0.00003 0.00007 0.00008 -0.00002 -0.00001 -0.00004 -0.00003 0.00003 0.00004 -0.00009 -0.00003 -0.00005 0.00001 0.00004 -0.00002 0.00010 0.00003 0.00000 0.00004 0.00000 0.00003 0.00003 -0.00001 0.00002 -0.00002 0.00000 -0.00005 0.00001 -0.00001 -0.00001 0.00000 -0.00003 0.00000 -0.00002 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00003 0.00001 0.00000 0.00000 -0.00007 0.00006 0.00001 -0.00003 -0.00002 0.00005 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00004 -0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00002 -0.00001 0.00003 -0.00002 -0.00002 0.00000 0.00002 -0.00003 0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00003 0.00000 -0.00003 -0.00002 -0.00003 0.00005 -0.00002 0.00006 -0.00004 0.00005 -0.00002 -0.00002 -0.00011 -0.00011 -0.00020 -0.00020 0.00013 0.00015 0.00021 0.00022 -0.00009 0.00002 -0.00018 -0.00007 0.00015 -0.00003 0.00015 -0.00003 -0.00002 0.00002 -0.00002 0.00002 0.00008 -0.00005 0.00007 -0.00006 -0.00006 0.00007 -0.00005 0.00008 -0.00014 -0.00009 0.00004 0.00009 -0.00011 -0.00004 -0.00015 -0.00008 -0.00005 -0.00009 0.00007 0.00003 0.00014 0.00008 0.00001 -0.00006 0.00012 0.00000 0.00007 -0.00005 0.00000 0.00012 -0.00008 0.00005 0.00002 -0.00008 0.00007 -0.00004 -0.00013 -0.00002 -0.00007 0.00004 0.00007 0.00010 0.00024 0.00001 0.00003 -0.00006 -0.00003 0.00000 -0.00002 -0.00001 0.00004 0.00000 0.00004 0.00000 -0.00002 0.00001 -0.00001 -0.00005 -0.00003 -0.00004 -0.00003 0.00005 -0.00003 -0.00004 0.00001 0.00000 -0.00001 -0.00013 0.00017 -0.00005 -0.00005 -0.00003 0.00008 -0.00005 0.00007 -0.00003 -0.00003 -0.00002 0.00005 -0.00002 -0.00002 0.00004 -0.00008 -0.00003 0.00011 -0.00005 0.00008 -0.00003 -0.00010 0.00004 0.00006 -0.00011 0.00006 0.00005 -0.00010 0.00010 0.00000 0.00006 -0.00001 -0.00006 -0.00009 -0.00009 0.00018 0.00001 0.00005 -0.00005 -0.00003 -0.00002 0.00005 -0.00009 -0.00006 -0.00012 -0.00010 0.00054 0.00051 0.00057 0.00054 -0.00018 -0.00011 -0.00022 -0.00015 0.00014 0.00004 0.00011 0.00001 -0.00006 -0.00006 -0.00004 -0.00004 -0.00005 -0.00008 -0.00002 -0.00005 0.00000 0.00006 -0.00002 0.00004 -0.00008 -0.00007 0.00001 0.00003 -0.00007 -0.00005 -0.00007 -0.00005 0.00002 -0.00001 0.00005 0.00002 0.00010 0.00005 0.00004 -0.00001 0.00003 -0.00003 0.00002 -0.00004 0.00004 0.00010 0.00002 0.00008 0.00003 -0.00005 0.00006 -0.00001 -0.00010 -0.00003 -0.00005 0.00003 3.68459 3.46138 3.44542 2.82093 2.84592 2.57547 2.68828 2.68572 2.68416 2.69370 2.66517 2.06934 2.66689 2.06659 2.66513 2.66165 2.06971 2.66156 2.06658 2.66063 2.06671 2.66715 2.06687 2.67233 2.06877 2.06914 2.06255 2.03652 2.20645 2.03992 2.08453 2.13199 2.06635 2.18376 2.06482 2.03461 2.11614 2.08792 2.07907 2.11264 2.09365 2.07680 2.11862 2.02825 2.13564 2.12871 2.06000 2.09446 2.07170 2.10810 2.10338 2.07524 2.10560 2.10234 2.08649 2.08846 2.10821 2.09155 2.09207 2.09957 2.07938 2.07968 2.12410 2.08923 2.08730 2.10663 2.21375 1.92405 2.14319 0.75614 -2.35796 -2.41252 0.75657 -2.23321 0.90535 0.93279 -2.21183 0.10762 -3.11235 -3.06108 0.00214 -3.13766 0.01615 -0.02253 3.13128 3.12909 0.00187 0.01472 -3.11251 0.05167 -3.13103 -3.08694 0.01355 3.12731 -0.00815 -0.01706 3.13067 0.01445 -3.12716 -3.13930 0.00228 0.00085 -3.13595 3.12821 -0.00859 3.10253 -0.03164 0.00004 -3.13413 0.00698 -3.13354 -3.14086 0.00180 3.13524 0.00185 -0.00634 -3.13973 3.14040 -0.00939 -0.00598 3.12741 -0.01082 3.13955 3.12327 -0.00955 0.00740 3.14012 -3.13526 -0.00255 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000009 0.001514 0.000446 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.485015e-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 1 2 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 16 17 17 9 15 5 6 17 7 8 9 10 11 18 12 19 13 14 20 15 21 15 22 16 23 16 24 25 26 1.9498 1.8316 1.8231 1.4928 1.506 1.3629 1.4226 1.4212 1.4204 1.4255 1.4103 1.095 1.4112 1.0936 1.4103 1.4085 1.0952 1.4085 1.0936 1.408 1.0937 1.4114 1.0938 1.4142 1.0947 1.0949 1.0915 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 6 4 4 7 4 4 9 5 5 11 5 5 12 2 2 6 6 6 14 7 7 15 8 8 15 9 9 16 10 10 16 3 3 11 13 13 14 1 1 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 6 17 17 7 8 8 9 10 10 11 18 18 12 19 19 6 13 13 14 20 20 15 21 21 15 22 22 16 23 23 16 24 24 11 12 12 14 25 25 4 26 26 116.6914 126.4104 116.8814 119.4374 122.1562 118.3883 125.1226 118.3011 116.5761 121.2473 119.63 119.119 121.0468 119.9582 118.99 121.3924 116.2121 122.3567 121.969 118.0247 120.0055 118.7054 120.7831 120.5114 118.9086 120.6382 120.4526 119.5529 119.6542 120.7916 119.8333 119.8669 120.2997 119.1445 119.1621 121.6917 119.7036 119.5906 120.7039 126.8401 110.2409 122.7927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 17 17 5 5 17 17 5 5 6 6 4 4 8 8 4 4 7 7 4 4 10 10 4 4 9 9 5 5 18 18 5 5 19 19 2 2 6 6 6 6 20 20 7 7 21 21 8 8 22 22 9 9 23 23 10 10 24 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 5 5 5 5 6 6 6 6 17 17 17 17 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 7 8 7 8 9 10 9 10 1 26 1 26 11 18 11 18 12 19 12 19 2 13 2 13 14 20 14 20 15 21 15 21 15 22 15 22 16 23 16 23 16 24 16 24 3 12 3 12 3 11 3 11 14 25 14 25 13 25 13 43.3288 -135.0974 -138.2199 43.354 -127.9844 51.8434 53.4128 -126.7593 6.1766 -178.3177 -175.3746 0.1311 -179.7827 0.9228 -1.2972 179.4083 179.2874 0.1106 0.8454 -178.3314 2.9632 -179.3898 -176.8673 0.7796 179.1815 -0.4708 -0.976 179.3718 0.8325 -179.1691 -179.8695 0.1289 0.0525 -179.674 179.2372 -0.4893 177.7607 -1.8121 -0.0005 -179.5732 0.3942 -179.5415 -179.9603 0.104 179.6339 0.1073 -0.3645 -179.8911 179.9295 -0.544 -0.3435 179.183 -0.6215 179.8855 178.9463 -0.5467 0.4298 179.9171 -179.6348 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 318.9597999999998 AuxInfo=1/0/N:14,16,10,13,7,8,11,12,17,5,15,6,4,9,1,3,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:26BrClClC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;s4;s5;s5;s2s6;s6;s7;s8;s9;s10;s3s11s12;s13s14;s1s4;s7;s8;s10;s11;s12;s13;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.580814 0.000000 6.636356 8.203652 0.000000 2.856557 3.033718 5.979314 0.000000 3.217447 4.118911 4.498107 1.481236 0.000000 4.243264 2.704535 6.746514 1.482649 2.506453 0.000000 4.189894 4.228637 3.989169 2.492530 1.404112 3.113362 0.000000 3.355154 5.417652 3.989105 2.502555 1.404358 3.568326 2.435375 0.000000 4.938070 1.723404 7.757410 2.518078 3.611995 1.403041 3.877336 4.834885 0.000000 5.224024 3.999918 6.797997 2.502222 3.084005 1.404440 3.708149 3.788864 2.411108 0.000000 5.064586 5.578433 2.695387 3.777450 2.426912 4.417341 1.396906 2.812238 5.224329 4.774718 0.000000 4.398411 6.529649 2.695306 3.783610 2.426488 4.748691 2.811582 1.396586 5.971265 4.835080 2.445598 0.000000 6.304738 2.689550 8.686525 3.808016 4.794293 2.446941 4.937162 5.964970 1.396619 2.807900 6.188257 7.037100 0.000000 6.525129 4.499909 7.834626 3.786251 4.399778 2.429998 4.798682 5.141596 2.776546 1.396881 5.807635 6.092031 2.424554 0.000000 5.129677 6.571707 1.726805 4.252515 2.771304 5.066828 2.403058 2.403478 6.107488 5.229473 1.396646 1.397019 7.108715 6.362156 0.000000 6.986318 3.986520 8.716068 4.295988 5.107526 2.813355 5.323075 6.085167 2.406674 2.426232 6.439291 7.082167 1.397573 1.399726 7.214342 0.000000 1.897789 3.096813 6.818683 1.337348 2.487464 2.451775 3.531076 3.175648 3.114628 3.539720 4.756027 4.497921 4.446306 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.21242 0.78165 1.11735 1.21213 1.34317 0.29827 0.38438 0.54172 0.01824 0.01843 0.02129 0.74381 1.22404 0.97450 1.00942 1.08842 0.92435 1.80298 1.79359 1.79250 0.22696 0.22768 0.22778 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AuxInfo=1/0/N:14,16,10,13,7,8,11,12,17,5,15,6,4,9,1,3,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:26BrClClC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;s4;s5;s5;s2s6;s6;s7;s8;s9;s10;s3s11s12;s13s14;s1s4;s7;s8;s10;s11;s12;s13;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.678848 0.000000 7.094569 8.673745 0.000000 2.974175 3.258652 6.140372 0.000000 3.439981 4.413526 4.647997 1.492764 0.000000 4.328998 2.843028 6.926363 1.505979 2.552630 0.000000 4.635703 4.647662 4.104618 2.517835 1.422593 3.024529 0.000000 3.405450 5.669637 4.106821 2.550788 1.421223 3.756442 2.442576 0.000000 4.996905 1.831629 8.039062 2.597481 3.741389 1.420408 3.967669 5.036586 0.000000 5.368357 4.138088 6.865893 2.517023 3.069426 1.425450 3.386865 4.046470 2.420977 0.000000 5.539996 5.997511 2.794388 3.823406 2.468658 4.386134 1.410324 2.830377 5.346932 4.522178 0.000000 4.556679 6.826887 2.794225 3.844371 2.465822 4.920550 2.825794 1.411237 6.185980 5.033548 2.459622 0.000000 6.370929 2.761502 8.952131 3.888822 4.917123 2.480088 4.957585 6.206986 1.410335 2.814217 6.248310 7.283942 0.000000 6.665286 4.636666 7.905155 3.831255 4.420016 2.478254 4.500762 5.424150 2.807747 1.408481 5.551871 6.323295 2.443315 0.000000 5.485338 6.943516 1.823111 4.317303 2.824886 5.153593 2.425064 2.427967 6.293926 5.214428 1.408464 1.407966 7.282332 6.362743 0.000000 7.095908 4.091421 8.895391 4.371060 5.193635 2.866780 5.184198 6.369792 2.438142 2.442425 6.340981 7.344637 1.411367 1.414159 7.315161 0.000000 1.949764 3.237834 7.052986 1.362911 2.549723 2.445724 3.710817 3.175511 3.127949 3.564835 4.940581 4.550323 4.468780 4.783441 5.256935 5.151404 0.000000 5.112004 4.032313 4.960270 2.720069 2.182487 2.763222 1.095047 3.437646 3.368514 3.226402 2.165918 3.920821 4.227295 4.113316 3.415802 4.549941 3.928480 0.000000 2.937686 5.927568 4.958344 2.779874 2.183597 4.059430 3.438561 1.093593 5.340152 4.369451 3.923819 2.164139 6.535611 5.758753 3.415582 6.711636 2.989719 4.349146 0.000000 5.336717 5.007450 6.205987 2.678252 2.815308 2.167616 3.257282 3.463861 3.411456 1.095248 4.176745 4.334206 3.909451 2.174001 4.621894 3.435927 3.760174 3.427462 3.761746 0.000000 6.509857 6.467133 2.924760 4.699570 3.461228 5.057184 2.182585 3.923953 5.848987 5.136404 1.093602 3.447986 6.605821 5.978554 2.178023 6.668162 5.854824 2.502955 5.017370 4.887956 0.000000 4.988720 7.788211 2.923640 4.730214 3.458050 5.860783 3.919391 2.181932 7.162811 5.913529 3.447692 1.093673 8.269050 7.201583 2.177007 8.287333 5.268449 5.014390 2.498669 5.118945 4.346843 0.000000 7.019345 2.846384 9.849127 4.766096 5.835823 3.460809 5.813144 7.160341 2.170660 3.907792 7.096185 8.242051 1.093758 3.440804 8.194877 2.183747 5.192545 4.989756 7.486457 5.002978 7.376583 9.244276 0.000000 7.496109 5.731213 8.110637 4.689027 5.088124 3.463343 5.120269 5.930117 3.902450 2.172094 5.989428 6.693035 3.438073 1.094741 6.706327 2.181846 5.674584 4.828492 6.255632 2.501363 6.365950 7.496717 4.351635 0.000000 8.169620 4.932297 9.769943 5.465939 6.256802 3.961687 6.165284 7.420151 3.429008 3.439424 7.252625 8.348426 2.171877 2.186320 8.258643 1.094941 6.221710 5.481210 7.767360 4.347486 7.487642 9.284508 2.512009 2.525564 0.000000 2.542707 2.910359 8.118165 2.158735 3.543281 2.669139 4.611323 4.226185 2.953850 3.810108 5.913540 5.617057 4.173189 4.818363 6.311188 4.967100 1.091459 4.651987 3.957487 4.201644 6.777288 6.317703 4.768593 5.753029 5.973405 0.000000 0.3214299 0.1973859 0.1375408 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= 201 201 201 201 201 MxSgAt= 26 MxSgA2= 26. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 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= 8128 NPrTT= 39988 LenC2= 7222 LenP2D= 23511. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 205 RedAO= T EigKep= 7.30D-04 NBF= 205 NBsUse= 205 1.00D-06 EigRej= -1.00D+00 NBFU= 205 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= 200 200 200 200 200 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -1471.15308402584 -1471.21042251224 -0.057338486402 -1471.38852066894 -0.178098156701 -1471.39319625971 -0.004675590767 -1471.43906046694 -0.045864207231 -1471.44063072392 -0.001570256979 -1471.44081583588 -0.000185111965 -1471.44083250040 -0.000016664513 -1471.44083454598 -0.000002045579 -1471.44083464924 -0.000000103266 -1471.44083469348 -0.000000044235 -1471.44083469423 -0.000000000757 -1471.44083469435 -0.000000000114 -1471.44083469437 -0.000000000017 -1471.44083469437 -0.000000000005 -1471.44083469 15 1.458116671901e+03 -5.993741257433e+03 1.798136352426e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=227450112. IVT= 147137 IEndB= 147137 NGot= 939524096 MDV= 716444790 LenX= 716444790 LenY= 716402324 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= 21115 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.02427661e+00 6.45689762e-01 -4.13437170e-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 35 17 17 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.013260946 -0.016890092 0.001068804 0.001180959 -0.030316493 0.039835129 0.039800778 0.022011529 0.000271727 0.004232083 0.016238318 -0.002444073 -0.005729699 -0.005921794 -0.002591315 0.002476238 -0.006681483 -0.000159535 -0.004564129 0.002516620 0.004532174 -0.000008879 -0.002299939 -0.005329096 -0.007180719 0.018135525 -0.019542807 0.003831278 0.003578720 -0.004926760 -0.001301486 0.002821993 0.007097151 0.002330374 -0.002192896 -0.006631540 -0.006399284 0.001359814 0.004842800 -0.000591498 0.008111409 -0.009056584 -0.018469671 -0.010391851 -0.000560376 -0.008802796 0.006353818 0.000280966 -0.010735543 -0.010541704 -0.004850524 -0.001637289 0.000345673 0.001989547 -0.000845848 -0.001106395 -0.001858992 0.002161994 -0.000255965 -0.001484954 0.001543936 0.001662129 0.001911240 0.002325501 0.000500551 -0.001906906 -0.001303044 -0.000608213 0.002172874 -0.000560152 0.002360121 -0.002606562 -0.002943192 0.001926318 0.000467047 -0.002070860 -0.000715713 -0.000519436 0.039835129 0.009849543 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1471.45737361104 -1471.45747385471 -0.000100243665 -1471.45747355404 0.000000300669 -1471.45747433623 -0.000000782187 -1471.45747442214 -0.000000085914 -1471.45747443761 -0.000000015468 -1471.45747443811 -0.000000000500 -1471.45747443829 -0.000000000178 -1471.45747443831 -0.000000000021 -1471.45747444 9 1.457132217537e+03 -5.934414506726e+03 1.768999037582e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=227450112. IVT= 147137 IEndB= 147137 NGot= 939524096 MDV= 716444790 LenX= 716444790 LenY= 716402324 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= 21115 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.712537 -100.707833 -9.983156 -9.975916 -9.961277 -9.950901 -9.946967 -9.938668 -9.933625 -9.932087 -9.930830 -9.928761 -9.928542 -9.928142 -9.927051 -9.927036 -9.191525 -9.186849 -7.017315 -7.012576 -7.003700 -7.003054 -6.998951 -6.998510 -0.828808 -0.817428 -0.787338 -0.771739 -0.764828 -0.735413 -0.698847 -0.690806 -0.681100 -0.658837 -0.580996 -0.572378 -0.566705 -0.554030 -0.517448 -0.486626 -0.459711 -0.445388 -0.438934 -0.428532 -0.421246 -0.411390 -0.400787 -0.396842 -0.395363 -0.367137 -0.359078 -0.358610 -0.343516 -0.335215 -0.329463 -0.324121 -0.311205 -0.301776 -0.293947 -0.275968 -0.273274 -0.261814 -0.257035 -0.245314 -0.242305 -0.234455 -0.208034 -0.086952 -0.067980 -0.064163 -0.053881 -0.042516 -0.026642 -0.018780 -0.010129 0.042406 0.046247 0.056749 0.072475 0.086353 0.097608 0.104051 0.116931 0.125324 0.129538 0.131911 0.139034 0.146668 0.156897 0.166430 0.185545 0.192137 0.198016 0.211768 0.213549 0.220249 0.234179 0.244786 0.259560 0.262754 0.279878 0.290565 0.297965 0.302098 0.312050 0.321296 0.325867 0.329019 0.337384 0.344324 0.347401 0.356150 0.359252 0.362884 0.367297 0.371294 0.376798 0.383310 0.385027 0.392080 0.400949 0.410154 0.411217 0.418118 0.425142 0.439119 0.443566 0.446811 0.465136 0.475683 0.483542 0.490280 0.497998 0.512388 0.530185 0.535096 0.539728 0.558687 0.569090 0.594501 0.597288 0.610946 0.619175 0.625592 0.640110 0.668664 0.685114 0.688508 0.703518 0.716071 0.728212 0.738626 0.745813 0.788826 0.804649 0.823223 0.879437 0.884342 0.906569 0.915656 0.921141 0.952113 0.959909 0.972337 1.003615 1.026807 1.036285 1.062802 1.084662 1.120110 1.140995 1.160040 1.176856 1.195136 1.223397 1.248159 1.309886 1.364105 1.454511 1.460395 5.870405 5.878328 5.901026 5.904796 5.905752 5.931307 7.446725 8.800505 8.838884 22.238767 22.385891 22.479170 22.537473 22.554073 22.556613 22.564611 22.633165 22.649581 22.656494 22.681222 22.685810 22.755064 22.762352 217.699197 217.746805 137.016844 137.016892 15.955649 15.956562 15.956010 15.954368 15.954569 15.954152 15.954566 15.955984 15.954321 15.954518 15.954667 15.955690 15.953929 15.954811 21.398186 21.398085 20.479172 20.479101 20.497323 20.497723 20.497460 20.497613 1.725299 1.870732 1.732116 2.149762 1.660263 1.470503 1.612383 1.776825 2.043916 1.738743 1.520951 1.542638 1.521393 1.660398 1.319865 1.164496 1.406033 1.339823 1.391834 1.526070 1.400345 1.303751 1.406877 1.461510 1.334660 1.329906 1.123828 1.125451 1.623292 1.479994 1.448935 1.483538 1.238638 1.719069 1.531201 2.229311 2.359449 1.045735 0.935449 1.247971 1.357440 1.665665 1.391855 1.455488 1.480483 1.433633 1.456314 1.588556 2.440563 2.651715 1.676905 0.398022 0.320581 0.460904 1.725864 1.679977 1.259098 1.279082 1.149626 1.198008 1.191276 1.260429 1.283584 1.352439 1.297384 1.531508 1.101644 1.266862 0.969728 0.970757 1.051341 1.098036 1.393282 1.324173 1.484396 1.467434 1.383862 1.496273 1.640365 1.464128 1.840424 1.438737 1.389669 1.453398 1.869840 1.562307 1.716805 1.647961 1.484633 1.711560 1.672806 1.564037 1.932560 2.162569 1.847874 1.423224 1.843733 1.782612 1.815825 2.279113 1.791214 2.031708 1.802258 1.786079 1.713996 1.856760 1.799600 2.019439 1.647021 2.462100 2.151570 2.219565 2.232105 2.699659 2.025018 2.172097 3.058703 3.083636 1.804265 2.328533 2.894684 2.625778 2.834273 2.801137 3.044492 2.262354 2.474968 2.639844 2.620439 2.905626 2.451175 2.744371 2.786197 2.808354 2.831148 2.940011 2.917524 3.034912 3.081207 2.960570 3.029463 3.120018 3.136090 3.107546 3.215094 3.038654 3.109907 2.804614 2.644070 2.819587 2.925997 2.958480 2.931956 2.780023 2.951930 2.964175 16.518993 16.513360 16.518319 16.569265 16.580742 16.505943 3.418931 34.800432 34.884400 57.404062 57.404089 57.403561 57.403544 57.404920 57.406393 57.399995 57.397085 57.401740 57.401131 57.395942 57.391678 57.382290 57.382713 561.914815 561.971494 1.457132217537D+03 PT2291.300S 2018-01-29T01:23:38.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Br Cl Cl C C C C C C C C C C C C C C H H H H H H H H H 0.050951 0.012436 -0.010678 0.362019 0.303948 0.435697 -0.378231 -0.383054 -0.401280 -0.374393 -0.202554 -0.206533 -0.231201 -0.228525 -0.155269 -0.224172 -0.682486 0.251838 0.270579 0.252852 0.257375 0.257505 0.258218 0.237222 0.238970 0.288766 0.00000 -9.95090 -9.94697 -9.93867 -9.93363 -9.93209 -9.93083 -9.92876 -9.92854 -9.92814 -9.92705 -9.92704 -9.19152 -9.18685 -7.01731 -7.01258 -7.00370 -7.00305 -6.99895 -6.99851 -0.82881 -0.81743 -0.78734 -0.77174 -0.76483 -0.73541 -0.69885 -0.69081 -0.68110 -0.65884 -0.58100 -0.57238 -0.56670 -0.55403 -0.51745 -0.48663 -0.45971 -0.44539 -0.43893 -0.42853 -0.42125 -0.41139 -0.40079 -0.39684 -0.39536 -0.36714 -0.35908 -0.35861 -0.34352 -0.33521 -0.32946 -0.32412 -0.31120 -0.30178 -0.29395 -0.27597 -0.27327 -0.26181 -0.25703 -0.24531 -0.24231 -0.23446 -0.20803 -0.08695 -0.06798 -0.06416 -0.05388 -0.04252 -0.02664 -0.01878 -0.01013 0.04241 0.04625 0.05675 0.07248 0.08635 0.09761 0.10405 0.11693 0.12532 0.12954 0.13191 0.13903 0.14667 0.15690 0.16643 0.18555 0.19214 0.19802 0.21177 0.21355 0.22025 0.23418 0.24479 0.25956 0.26275 0.27988 0.29057 0.29796 0.30210 0.31205 0.32130 0.32587 0.32902 0.33738 0.34432 0.34740 0.35615 0.35925 0.36288 0.36730 0.37129 0.37680 0.38331 0.38503 0.39208 0.40095 0.41015 0.41122 0.41812 0.42514 0.43912 0.44357 0.44681 0.46514 0.47568 0.48354 0.49028 0.49800 0.51239 0.53019 0.53510 0.53973 0.55869 0.56909 0.59450 0.59729 0.61095 0.61917 0.62559 0.64011 0.66866 0.68511 0.68851 0.70352 0.71607 0.72821 0.73863 0.74581 0.78883 0.80465 0.82322 0.87944 0.88434 0.90657 0.91566 0.92114 0.95211 0.95991 0.97234 1.00362 1.02681 1.03629 1.06280 1.08466 1.12011 1.14100 1.16004 1.17686 1.19514 1.22340 1.24816 1.30989 1.36410 1.45451 1.46039 5.87041 5.87833 5.90103 5.90480 5.90575 5.93131 7.44672 8.80051 8.83888 22.23877 22.38589 22.47917 22.53747 22.55407 22.55661 22.56461 22.63316 22.64958 22.65649 22.68122 22.68581 22.75506 22.76235 217.69920 217.74681 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 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0.39537 0.06762 -0.21553 -0.48218 0.26509 0.50323 -0.69460 0.88775 -0.14133 -0.36555 -0.47695 0.65088 -1.16502 -0.48126 0.79770 -0.85158 -0.20656 -0.26421 -0.16903 -0.57156 -0.06008 0.74778 -0.19673 -0.16335 0.58449 0.41139 -0.55351 -0.26623 0.18633 -0.31206 0.27727 -0.46620 -0.46589 -0.16180 -0.28955 0.48677 0.09629 0.50692 0.00957 -0.81981 -0.30619 -0.02396 -0.69666 -0.93129 -0.66650 0.76867 0.57120 0.32690 -0.25736 -0.01862 -0.69538 0.41548 0.44671 -0.26946 -1.75719 0.43508 0.45027 0.20706 0.47252 -1.12152 -0.20894 -0.36508 0.28045 -0.86076 -0.98091 -0.61281 -0.47963 -0.93832 -0.26997 0.72163 -1.02090 -0.28334 0.14666 -1.41733 -0.11572 -3.43216 0.98053 -0.21308 0.71580 -0.00170 -0.00384 0.02915 0.01886 0.02324 0.00637 0.14369 -0.96654 0.10140 0.13655 -0.05216 0.11603 0.01372 -0.02326 0.05715 0.01921 0.09890 -0.08035 0.01045 -0.13783 0.02744 0.05860 -0.02414 0.02976 0.01341 0.02700 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.21413 0.78149 1.17290 1.14387 1.34236 0.35959 0.34945 0.54849 0.01851 0.01518 0.02148 0.74384 1.22401 0.97482 1.00987 1.08989 0.92889 1.80313 1.79179 1.79247 0.22725 0.22825 0.22831 0.92840 0.78264 0.79020 0.95942 0.76008 0.77412 0.74383 1.22402 0.97460 1.01039 1.08818 0.92800 1.78691 1.79763 1.80298 0.22859 0.22794 0.22749 0.72120 0.85565 0.92411 0.66274 0.87470 0.97334 1.17435 0.81393 0.75363 0.35990 0.88794 0.91098 0.80169 -0.16474 -0.18083 0.21113 1.17435 0.81384 0.74980 0.48068 0.88104 0.85603 0.86510 -0.09072 0.03893 -0.08175 1.17436 0.81385 0.74890 0.46577 0.86927 0.86926 0.85707 -0.08842 0.00814 -0.09394 1.17440 0.81397 0.75422 0.56115 0.90882 0.83838 0.86002 0.12522 0.13767 0.19206 1.17440 0.81396 0.75361 0.56346 0.88357 0.85595 0.86655 0.07040 0.22528 0.19189 1.17451 0.81379 0.74006 0.75355 0.92311 0.79238 0.80968 0.12893 0.12511 0.08662 1.17441 0.81397 0.75493 0.55613 0.90199 0.85006 0.85292 0.14387 0.09741 0.20955 1.17438 0.81408 0.75287 0.52242 0.88502 0.86896 0.86503 -0.01262 0.20418 0.13534 1.17438 0.81408 0.75288 0.52508 0.91388 0.83885 0.86588 0.13184 0.06244 0.12995 1.17438 0.81406 0.75406 0.52053 0.88277 0.85623 0.87566 0.11183 0.06338 0.17129 1.17440 0.81415 0.75545 0.52086 0.87514 0.87601 0.85809 0.02895 0.17825 0.14649 1.17452 0.81397 0.75121 0.65616 0.78000 0.84446 0.90353 0.00285 0.10068 0.08968 1.17443 0.81415 0.75686 0.53884 0.89751 0.86154 0.84187 0.14246 0.12972 0.07034 1.17454 0.81394 0.74029 0.84089 0.84905 0.87224 0.80998 0.23970 0.05954 0.29627 0.51382 0.23206 0.51390 0.21836 0.51373 0.22920 0.51132 0.23125 0.51134 0.23083 0.51112 0.22920 0.51457 0.24795 0.51435 0.24635 0.50848 0.20543 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 Br Cl Cl C C C C C C C C C C C C C C H H H H H H H H H 0.032555 -0.037373 -0.052306 0.432013 0.312709 0.375737 -0.365900 -0.399067 -0.347741 -0.355235 -0.209649 -0.209255 -0.224201 -0.227804 -0.117065 -0.227714 -0.696434 0.254125 0.267732 0.257068 0.257433 0.257833 0.259674 0.237476 0.239302 0.286091 0.00000 -1.09718622e+00 8.17438683e-01 -4.65226773e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7888 2.0777 -1.1825 3.6732 -119.5675 -123.8805 -119.2324 -8.6550 -1.8910 3.1007 1.3260 -2.9870 1.6610 -8.6550 -1.8910 3.1007 -143.4032 141.6198 -11.9063 -35.2618 44.2002 -2.7662 -9.0791 50.0040 -5.5041 10.9072 -5504.6660 -2648.1493 -811.8383 -513.1910 257.0017 -344.3697 40.3264 358.4761 49.8563 -1323.2055 -1025.0737 -567.5785 47.5281 158.9632 -115.2856 0 -1471.4574744 8.969E-9 2.085E-5 0.9858344,-2.2207815,1.2349471,-6.4347566,-1.4058936,2.3052953 C01 [X(C14H9Br1Cl2)] -1.0971862 0.8174387 -0.4652268 @ -0.000002574 -0.000006464 0.000013378 -0.000009014 0.000008444 0.000010129 0.000033241 0.000008338 0.000002556 -0.000000091 -0.000054853 0.000001033 0.000014364 0.000033779 0.000015698 0.000013272 0.000002111 -0.000005313 -0.000019451 -0.000018553 -0.000000344 -0.000017046 -0.000017638 0.000008120 -0.000004283 0.000035992 -0.000031526 0.000012179 -0.000000360 -0.000008155 0.000044478 0.000031565 0.000007725 0.000049174 0.000005412 -0.000005546 -0.000008682 -0.000024864 0.000033145 -0.000007249 -0.000016439 0.000006788 -0.000086340 -0.000050949 0.000003051 0.000011183 0.000025440 -0.000030321 -0.000018617 0.000031034 0.000014121 -0.000004143 0.000000610 -0.000004393 -0.000003089 -0.000009028 0.000011605 -0.000002911 0.000000704 -0.000005873 -0.000002594 -0.000005141 -0.000009071 -0.000002209 -0.000012546 0.000016871 -0.000000299 0.000020366 -0.000017255 0.000003303 0.000001825 -0.000014753 0.000005191 0.000011940 -0.000022160 0.000002206 -0.000000728 0.000010490 318.9597999999998 AuxInfo=1/0/N:14,16,10,13,7,8,11,12,17,5,15,6,4,9,1,3,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:26BrClClC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;s4;s5;s5;s2s6;s6;s7;s8;s9;s10;s3s11s12;s13s14;s1s4;s7;s8;s10;s11;s12;s13;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000247040 EM64L-G09RevD.01 29-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C14H9BrCl2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 318.9597999999998 0 1 AuxInfo=1/0/N:14,16,10,13,7,8,11,12,17,5,15,6,4,9,1,3,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:26BrClClC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;s4;s5;s5;s2s6;s6;s7;s8;s9;s10;s3s11s12;s13s14;s1s4;s7;s8;s10;s11;s12;s13;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14309.inp" -scrdir="/scratch/" chk=000247040-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 000247040 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 79 35 35 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 34.9688527 34.9688527 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 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000157 0.000054 0.043991 0.018046 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.816571e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1236.8258027108 205 463 205 67 67 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 318.9597999999998 AuxInfo=1/0/N:14,16,10,13,7,8,11,12,17,5,15,6,4,9,1,3,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:26BrClClC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;s4;s5;s5;s2s6;s6;s7;s8;s9;s10;s3s11s12;s13s14;s1s4;s7;s8;s10;s11;s12;s13;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.678848 0.000000 7.094569 8.673744 0.000000 2.974175 3.258652 6.140372 0.000000 3.439981 4.413527 4.647997 1.492764 0.000000 4.328998 2.843028 6.926362 1.505979 2.552630 0.000000 4.635703 4.647662 4.104618 2.517835 1.422593 3.024529 0.000000 3.405450 5.669637 4.106822 2.550788 1.421223 3.756441 2.442576 0.000000 4.996905 1.831628 8.039062 2.597480 3.741389 1.420408 3.967669 5.036586 0.000000 5.368357 4.138088 6.865893 2.517023 3.069426 1.425451 3.386866 4.046470 2.420977 0.000000 5.539996 5.997510 2.794388 3.823406 2.468658 4.386133 1.410323 2.830377 5.346932 4.522178 0.000000 4.556679 6.826887 2.794226 3.844370 2.465821 4.920549 2.825793 1.411237 6.185980 5.033548 2.459622 0.000000 6.370929 2.761502 8.952131 3.888823 4.917123 2.480089 4.957586 6.206986 1.410336 2.814218 6.248311 7.283942 0.000000 6.665287 4.636666 7.905155 3.831255 4.420017 2.478255 4.500763 5.424150 2.807748 1.408482 5.551871 6.323295 2.443315 0.000000 5.485339 6.943516 1.823111 4.317303 2.824886 5.153593 2.425064 2.427967 6.293925 5.214428 1.408464 1.407966 7.282332 6.362743 0.000000 7.095908 4.091420 8.895390 4.371059 5.193635 2.866780 5.184198 6.369792 2.438142 2.442425 6.340981 7.344636 1.411367 1.414159 7.315160 0.000000 1.949764 3.237834 7.052986 1.362911 2.549723 2.445723 3.710817 3.175511 3.127948 3.564835 4.940581 4.550323 4.468780 4.783442 5.256935 5.151403 0.000000 5.112004 4.032312 4.960270 2.720069 2.182486 2.763221 1.095047 3.437645 3.368513 3.226402 2.165917 3.920820 4.227295 4.113316 3.415802 4.549941 3.928479 0.000000 2.937686 5.927568 4.958344 2.779874 2.183597 4.059430 3.438561 1.093593 5.340152 4.369451 3.923819 2.164138 6.535611 5.758754 3.415582 6.711636 2.989719 4.349146 0.000000 5.336718 5.007450 6.205988 2.678252 2.815308 2.167616 3.257282 3.463861 3.411456 1.095247 4.176745 4.334207 3.909451 2.174000 4.621895 3.435926 3.760174 3.427462 3.761747 0.000000 6.509857 6.467133 2.924760 4.699570 3.461228 5.057184 2.182585 3.923954 5.848987 5.136404 1.093602 3.447986 6.605821 5.978554 2.178023 6.668162 5.854824 2.502955 5.017371 4.887956 0.000000 4.988721 7.788211 2.923640 4.730214 3.458049 5.860783 3.919391 2.181932 7.162811 5.913529 3.447692 1.093673 8.269050 7.201584 2.177007 8.287333 5.268450 5.014389 2.498670 5.118946 4.346842 0.000000 7.019345 2.846384 9.849128 4.766097 5.835824 3.460810 5.813145 7.160342 2.170661 3.907792 7.096186 8.242052 1.093759 3.440804 8.194878 2.183747 5.192545 4.989756 7.486457 5.002979 7.376583 9.244277 0.000000 7.496110 5.731213 8.110637 4.689028 5.088125 3.463343 5.120270 5.930117 3.902451 2.172094 5.989428 6.693035 3.438073 1.094741 6.706327 2.181845 5.674584 4.828492 6.255632 2.501363 6.365950 7.496718 4.351636 0.000000 8.169620 4.932296 9.769942 5.465938 6.256802 3.961687 6.165284 7.420150 3.429007 3.439424 7.252624 8.348425 2.171877 2.186319 8.258643 1.094941 6.221709 5.481209 7.767360 4.347486 7.487642 9.284508 2.512008 2.525564 0.000000 2.542708 2.910359 8.118164 2.158735 3.543281 2.669138 4.611323 4.226185 2.953849 3.810108 5.913540 5.617056 4.173189 4.818363 6.311188 4.967099 1.091459 4.651987 3.957487 4.201644 6.777288 6.317704 4.768594 5.753029 5.973405 0.000000 C14H9BrCl2 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 0 318.9597999999998 AuxInfo=1/0/N:14,16,10,13,7,8,11,12,17,5,15,6,4,9,1,3,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:26BrClClC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;s4;s5;s5;s2s6;s6;s7;s8;s9;s10;s3s11s12;s13s14;s1s4;s7;s8;s10;s11;s12;s13;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3214299 0.1973859 0.1375408 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= 8128 NPrTT= 39988 LenC2= 7222 LenP2D= 23511. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 205 RedAO= T EigKep= 7.30D-04 NBF= 205 NBsUse= 205 1.00D-06 EigRej= -1.00D+00 NBFU= 205 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= 200 200 200 200 200 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -1471.20413451057 -1471.24593265959 -0.041798149023 -1471.41018688037 -0.164254220776 -1471.41080117131 -0.000614290945 -1471.45613617779 -0.045335006474 -1471.45723031177 -0.001094133988 -1471.45747491237 -0.000244600593 -1471.45748732927 -0.000012416903 -1471.45748917226 -0.000001842991 -1471.45748932508 -0.000000152822 -1471.45748936616 -0.000000041072 -1471.45748936818 -0.000000002023 -1471.45748936846 -0.000000000283 -1471.45748936846 0.000000000004 -1471.45748936847 -0.000000000014 -1471.45748937 15 1.457132188016e+03 -5.934414582657e+03 1.768999102562e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=227450444. IVT= 147469 IEndB= 147469 NGot= 939524096 MDV= 716444458 LenX= 716444458 LenY= 716401992 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= 21115 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523627 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=227311039. 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= 21115 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.14D-14 1.23D-09 XBig12= 4.89D+02 1.34D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.14D-14 1.23D-09 XBig12= 8.90D+01 1.51D+00. 78 vectors produced by pass 2 Test12= 1.14D-14 1.23D-09 XBig12= 7.37D-01 1.14D-01. 78 vectors produced by pass 3 Test12= 1.14D-14 1.23D-09 XBig12= 8.24D-04 3.24D-03. 66 vectors produced by pass 4 Test12= 1.14D-14 1.23D-09 XBig12= 2.74D-07 3.69D-05. 15 vectors produced by pass 5 Test12= 1.14D-14 1.23D-09 XBig12= 2.62D-11 3.65D-07. 3 vectors produced by pass 6 Test12= 1.14D-14 1.23D-09 XBig12= 4.92D-15 4.93D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 396 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 239.213 -8.994 209.517 9.198 5.295 120.520 417.361 -6.286 412.115 36.445 4.223 233.043 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1727.900S 2018-01-29T01:30:57.000+01:00 -100.71254 -100.70783 -9.98317 -9.97592 -9.96127 -9.95091 -9.94697 -9.93867 -9.93364 -9.93209 -9.93084 -9.92875 -9.92853 -9.92815 -9.92705 -9.92703 -9.19152 -9.18685 -7.01731 -7.01258 -7.00370 -7.00306 -6.99895 -6.99851 -0.82881 -0.81743 -0.78733 -0.77174 -0.76482 -0.73541 -0.69885 -0.69081 -0.68110 -0.65884 -0.58100 -0.57238 -0.56670 -0.55403 -0.51744 -0.48663 -0.45971 -0.44539 -0.43894 -0.42853 -0.42124 -0.41139 -0.40079 -0.39685 -0.39536 -0.36714 -0.35908 -0.35861 -0.34352 -0.33522 -0.32946 -0.32412 -0.31120 -0.30178 -0.29395 -0.27597 -0.27327 -0.26181 -0.25703 -0.24531 -0.24231 -0.23446 -0.20803 -0.08695 -0.06798 -0.06416 -0.05388 -0.04251 -0.02664 -0.01878 -0.01013 0.04240 0.04619 0.05674 0.07248 0.08635 0.09761 0.10405 0.11692 0.12533 0.12954 0.13191 0.13903 0.14667 0.15691 0.16642 0.18552 0.19214 0.19803 0.21174 0.21355 0.22023 0.23418 0.24477 0.25956 0.26276 0.27990 0.29058 0.29797 0.30208 0.31204 0.32132 0.32582 0.32903 0.33736 0.34432 0.34739 0.35614 0.35928 0.36287 0.36727 0.37127 0.37678 0.38332 0.38501 0.39207 0.40096 0.41016 0.41120 0.41811 0.42515 0.43911 0.44355 0.44682 0.46515 0.47568 0.48352 0.49027 0.49799 0.51237 0.53019 0.53508 0.53970 0.55870 0.56909 0.59454 0.59728 0.61093 0.61919 0.62557 0.64015 0.66866 0.68510 0.68852 0.70354 0.71611 0.72824 0.73863 0.74582 0.78882 0.80468 0.82323 0.87946 0.88433 0.90656 0.91566 0.92117 0.95211 0.95991 0.97235 1.00361 1.02678 1.03635 1.06282 1.08466 1.12013 1.14098 1.16003 1.17687 1.19514 1.22341 1.24817 1.30988 1.36412 1.45452 1.46040 5.87041 5.87830 5.90102 5.90479 5.90575 5.93140 7.44674 8.80051 8.83890 22.23876 22.38589 22.47917 22.53747 22.55407 22.55661 22.56462 22.63316 22.64957 22.65649 22.68123 22.68581 22.75506 22.76236 217.69920 217.74681 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 Br Cl Cl C C C C C C C C C C C C C C H H H H H H H H H 0.032561 -0.037269 -0.052302 0.431896 0.312626 0.375737 -0.365862 -0.399084 -0.347826 -0.355253 -0.209670 -0.209238 -0.224113 -0.227858 -0.117075 -0.227657 -0.696389 0.254132 0.267749 0.257033 0.257427 0.257843 0.259662 0.237520 0.239295 0.286114 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 Br Cl Cl C C C C C C C C C C C C C C 0.032561 -0.037269 -0.052302 0.431896 0.312626 0.375737 -0.111730 -0.131335 -0.347826 -0.098220 0.047757 0.048605 0.035548 0.009662 -0.117075 0.011639 -0.410275 0.00000 8.03045514e-01 -9.93287467e-01 -6.75968197e-01 2.39212977e+02 -8.99423328e+00 2.09517164e+02 9.19821614e+00 5.29474303e+00 1.20519799e+02 -5.5397 0.0012 0.0017 0.0019 3.5410 10.7972 17.1830 39.1682 49.3566 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.9495 39.1493 49.3048 63.6514 81.2881 122.5715 138.9602 175.7401 193.8866 231.5226 257.5634 284.8182 306.6404 338.6351 398.1728 408.4710 412.2809 453.9062 484.6132 510.0500 569.5636 602.8941 616.7186 641.0195 662.8603 699.4554 724.8584 731.4320 754.5238 768.1928 801.0165 830.4690 836.7823 870.4947 911.2488 954.9759 958.0942 970.6471 989.7131 999.7441 1019.0821 1042.7755 1074.4083 1112.7540 1124.3972 1158.1698 1174.1560 1190.7295 1226.7299 1263.8788 1296.0168 1314.7597 1360.3038 1361.1457 1394.5894 1417.2522 1460.4107 1476.7683 1565.3612 1573.3678 1592.3551 1597.5617 1601.5759 3137.5540 3145.4106 3148.7265 3157.3006 3163.9239 3172.4341 3177.4075 3177.8075 3197.9802 10.0466 9.8148 5.3483 6.7828 9.8150 9.0857 5.2809 9.0980 10.2784 6.2798 5.4111 6.4916 5.5025 7.6047 8.2254 3.1366 5.5394 3.6349 3.6650 4.7365 6.1868 5.9954 5.3918 4.7799 6.4822 5.7849 3.9229 3.8278 2.3411 1.7285 1.4478 1.2615 1.5691 1.3996 4.7788 1.3752 1.3781 1.3639 1.3356 4.2126 7.1899 2.1890 2.8104 1.3721 1.7102 2.5940 1.0588 1.1243 1.6291 1.4596 1.2894 1.9920 5.6835 6.1508 3.5431 2.2165 2.4811 2.4640 6.1385 7.5223 7.5991 6.5362 7.8814 1.0859 1.0892 1.0905 1.0885 1.0953 1.0961 1.0999 1.0975 1.0941 0.0017 0.0089 0.0077 0.0162 0.0382 0.0804 0.0601 0.1656 0.2277 0.1983 0.2115 0.3103 0.3048 0.5138 0.7683 0.3083 0.5548 0.4412 0.5071 0.7260 1.1825 1.2840 1.2082 1.1572 1.6781 1.6675 1.2144 1.2065 0.7853 0.6010 0.5473 0.5126 0.6474 0.6249 2.3380 0.7389 0.7453 0.7571 0.7708 2.4807 4.3994 1.4024 1.9114 1.0010 1.2739 2.0501 0.8600 0.9392 1.4444 1.3737 1.2760 2.0287 6.1964 6.7141 4.0600 2.6231 3.1177 3.1660 8.8622 10.9714 11.3525 9.8286 11.9110 6.2985 6.3493 6.3703 6.3929 6.4599 6.4997 6.5428 6.5302 6.5925 0.2828 0.3077 0.0839 0.1907 0.1023 0.2635 0.0281 0.8036 0.8355 0.7383 1.5767 0.4092 1.4115 4.5935 3.8486 0.3144 2.0629 17.9636 24.1805 6.9650 7.8333 21.7507 9.7479 2.0627 11.9494 25.8323 5.2723 1.2094 81.1493 52.9072 13.2121 2.5772 55.3694 0.5906 23.3315 1.0315 0.4553 1.0357 0.3139 36.1551 42.7037 6.9619 44.5407 7.8030 3.0771 0.5439 0.6081 0.1999 6.4657 9.0777 2.5249 11.9574 7.6785 1.0834 6.3510 23.8970 37.3495 78.0313 12.6171 5.9415 13.6458 16.6905 17.4396 0.6248 5.4291 7.8855 2.1017 11.6781 5.2479 14.2541 0.8767 9.3498 35 17 17 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.06 -0.04 0.10 0.26 0.14 -0.21 -0.04 0.04 -0.14 0.01 -0.01 0.06 0.00 0.00 0.03 0.00 -0.02 0.06 -0.06 0.08 0.10 0.05 -0.07 -0.09 0.09 0.04 -0.07 -0.11 -0.11 0.18 -0.07 0.09 0.05 0.04 -0.06 -0.14 0.06 0.02 -0.07 -0.14 -0.13 0.17 -0.02 0.02 -0.07 -0.05 -0.07 0.04 -0.01 0.00 0.08 -0.09 0.13 0.19 0.10 -0.13 -0.14 -0.17 -0.15 0.27 -0.11 0.16 0.10 0.07 -0.11 -0.23 0.13 0.06 -0.17 -0.23 -0.19 0.27 -0.07 -0.08 0.04 -0.02 0.03 0.08 0.12 0.11 -0.03 0.05 0.04 -0.06 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