Gaussian 09 GINC-KIMIK2020 CBGUSER 000068506 EM64L-G09RevD.01 4-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 400.85589999999985 0 1 AuxInfo=1/0/N:9,16,17,10,11,20,21,12,13,14,15,18,19,5,6,1,2,3,4,7,8/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27ClClClClClClOOCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;;s9;s9;s7s10;s8s11;s1s10;s2s11;s12;s13;s3s14;s4s15;s5s16s18;s6s17s19;s9;s9;s16;s17;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-343.inp" -scrdir="/scratch/" chk=000068506.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 000068506 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 35 35 35 35 35 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 5 6 7 7 8 8 9 9 9 9 10 10 11 11 12 13 14 15 16 16 17 17 18 19 14 15 18 19 20 21 12 26 13 27 10 11 22 23 12 14 13 15 16 17 18 19 20 24 21 25 20 21 1.7374 1.7375 1.7396 1.7397 1.7309 1.7307 1.3628 0.9726 1.3627 0.9725 1.4976 1.513 1.0937 1.0982 1.3949 1.3949 1.3949 1.3948 1.3948 1.3947 1.3949 1.3948 1.3949 1.088 1.3949 1.0879 1.3949 1.3949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 13 10 10 10 11 11 22 9 9 12 9 9 13 7 7 10 8 8 11 1 1 10 2 2 11 12 12 20 13 13 21 3 3 14 4 4 15 5 5 16 6 6 17 7 8 9 9 9 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 19 19 19 20 20 20 21 21 21 26 27 11 22 23 22 23 23 12 14 14 13 15 15 10 16 16 11 17 17 10 18 18 11 19 19 20 24 24 21 25 25 14 20 20 15 21 21 16 18 18 17 19 19 109.1389 109.1716 113.7182 106.9049 111.6743 114.4774 106.665 102.9466 118.6427 121.3524 120.005 118.6417 121.3581 120.0002 120.9217 119.0793 119.999 120.9231 119.0787 119.9982 118.7876 121.2169 119.9955 118.7835 121.2153 120.0012 119.9995 119.7802 120.2204 120.0034 119.783 120.2137 120.2764 119.7246 119.999 120.2802 119.7203 119.9996 117.2943 122.7037 120.002 117.3025 122.7 119.9975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 27 27 11 11 22 22 23 23 10 10 22 22 23 23 9 9 14 14 9 9 12 12 9 9 15 15 9 9 13 13 7 7 10 10 8 8 11 11 1 1 10 10 2 2 11 11 12 12 24 24 13 13 25 25 3 3 14 14 4 4 15 15 7 7 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 12 12 13 13 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 10 16 11 17 12 14 12 14 12 14 13 15 13 15 13 15 7 16 7 16 1 18 1 18 8 17 8 17 2 19 2 19 20 24 20 24 21 25 21 25 3 20 3 20 4 21 4 21 5 18 5 18 6 19 6 19 5 16 5 16 6 17 6 17 -179.8744 0.2071 179.7739 -0.1778 104.9953 -74.9676 -127.6661 52.371 -15.7801 164.2571 -44.9994 135.0309 -168.2971 11.7333 78.5467 -101.4229 0.1014 -179.9808 -179.9353 -0.0175 0.0279 179.9704 -179.9345 0.008 0.0821 -179.9667 -179.9478 0.0034 0.0206 179.9752 -179.9487 0.006 179.9346 -0.0757 0.0153 -179.995 179.9364 -0.0284 -0.0158 -179.9805 -0.025 179.9447 -179.9661 0.0036 -0.0108 179.9505 -179.9644 -0.003 179.9743 -0.0037 -0.0153 -179.9933 179.9839 0.0188 -0.0516 179.9833 -0.0127 179.9642 -179.9826 -0.0057 -0.0109 179.9522 -179.9725 -0.0094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 146 162 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 27 27 27 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= 13203 NPrTT= 63288 LenC2= 10502 LenP2D= 31745. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 2.44D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00381 0.00941 0.01546 0.01627 0.01998 0.02138 0.02156 0.02157 0.02157 0.02157 0.02157 0.02157 0.02157 0.02158 0.02158 0.02159 0.02165 0.02170 0.02181 0.02226 0.02300 0.02672 0.05466 0.06547 0.10516 0.13749 0.15951 0.15970 0.16003 0.16364 0.18990 0.22858 0.23398 0.23695 0.24199 0.24786 0.24985 0.24991 0.24992 0.24998 0.24999 0.25000 0.25024 0.25232 0.26853 0.27557 0.30407 0.31157 0.31509 0.31583 0.31949 0.32194 0.32414 0.33960 0.34452 0.35000 0.35053 0.35269 0.39166 0.42448 0.42790 0.42942 0.44310 0.46378 0.46452 0.46475 0.46530 0.47037 0.48732 0.49718 0.52073 0.52718 0.52818 0.53366 0.54427 RFO step: Lambda=-4.20317497D-07. 1 2 0.00136532 0.00000083 0.00000072 0.00000048 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 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 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 3.42429 3.43178 3.40361 3.40289 3.42052 3.41815 2.64884 1.86822 2.64839 1.86930 2.87910 2.88146 2.08606 2.08693 2.68784 2.66991 2.68882 2.67539 2.66489 2.66492 2.68048 2.68028 2.65740 2.06912 2.65538 2.06944 2.66410 2.66490 1.94402 1.94134 2.02496 1.90336 1.87244 1.89095 1.89509 1.87148 2.08717 2.15875 2.03642 2.10400 2.14630 2.03157 2.03517 2.11944 2.12855 2.03314 2.11842 2.13155 2.06951 2.06927 2.14428 2.08001 2.05782 2.14535 2.08231 2.11695 2.08393 2.08346 2.11510 2.08461 2.11466 2.10586 2.06266 2.11696 2.10195 2.06428 2.05880 2.11271 2.11164 2.06003 2.11342 2.10972 -3.11802 0.03223 3.11771 -0.03691 2.11463 -1.07259 -2.02835 1.06762 -0.00683 3.08914 -0.89748 2.30117 -3.04420 0.15445 1.21188 -1.87266 -0.00626 3.12663 -3.10537 0.02752 -0.00703 -3.13146 3.09017 -0.03426 0.00869 -3.11977 3.09685 -0.03161 -0.02754 3.11488 -3.11428 0.02814 3.12868 -0.01276 -0.00379 3.13795 -3.11294 0.02341 0.01488 -3.13195 0.02902 -3.10763 -3.12973 0.01680 -0.00797 3.13459 3.13280 -0.00783 3.13518 -0.01513 -0.00656 3.12632 -3.14104 0.00718 0.00570 -3.12926 0.00482 -3.12779 3.14150 0.00889 -0.00282 3.13193 3.13781 -0.01062 -0.00008 -0.00011 0.00013 0.00013 -0.00004 -0.00001 -0.00007 0.00003 -0.00009 0.00003 0.00001 0.00004 0.00001 -0.00001 0.00006 -0.00003 0.00007 0.00002 -0.00001 -0.00001 0.00006 0.00004 -0.00003 0.00001 -0.00004 0.00002 0.00003 0.00002 0.00004 0.00003 0.00000 -0.00001 -0.00001 -0.00005 0.00004 0.00002 0.00013 -0.00016 0.00003 0.00011 -0.00011 0.00000 0.00005 -0.00002 -0.00003 0.00003 -0.00003 0.00000 -0.00006 0.00010 -0.00003 0.00003 0.00001 -0.00004 0.00004 -0.00002 -0.00002 0.00003 -0.00001 -0.00002 0.00002 -0.00004 0.00002 -0.00003 -0.00001 0.00004 0.00006 -0.00003 -0.00002 0.00005 -0.00003 -0.00002 0.00003 0.00004 0.00000 0.00001 0.00006 0.00006 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00003 0.00003 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00003 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00004 -0.00002 0.00017 0.00018 -0.00002 -0.00001 -0.00008 0.00001 -0.00008 0.00001 -0.00012 -0.00001 0.00004 0.00002 -0.00002 -0.00002 -0.00003 0.00004 -0.00003 0.00002 -0.00003 0.00003 -0.00003 0.00003 -0.00009 0.00004 0.00005 0.00006 -0.00007 -0.00012 -0.00004 -0.00008 0.00015 -0.00041 0.00025 0.00015 0.00026 -0.00032 0.00004 0.00027 -0.00024 -0.00003 -0.00004 0.00005 -0.00002 0.00001 -0.00004 0.00003 -0.00005 0.00009 -0.00003 0.00004 -0.00001 -0.00003 0.00001 -0.00001 -0.00001 0.00005 -0.00002 -0.00002 -0.00005 0.00003 0.00001 -0.00001 -0.00005 0.00005 0.00006 -0.00005 -0.00002 0.00007 -0.00001 -0.00007 -0.00040 -0.00003 0.00031 0.00021 0.00038 -0.00006 -0.00025 -0.00069 -0.00003 -0.00047 0.00055 0.00049 0.00101 0.00095 0.00091 0.00085 -0.00003 -0.00040 0.00039 0.00002 0.00075 0.00035 0.00033 -0.00007 -0.00011 -0.00001 -0.00006 0.00004 0.00023 0.00000 0.00016 -0.00007 -0.00036 -0.00025 0.00003 0.00013 0.00009 0.00003 -0.00001 -0.00008 -0.00041 -0.00033 -0.00001 0.00007 -0.00018 -0.00016 0.00005 0.00007 0.00008 -0.00003 -0.00002 -0.00013 -0.00003 0.00002 0.00003 0.00008 -0.00006 0.00006 -0.00013 -0.00002 0.00002 -0.00002 0.00001 -0.00004 -0.00034 -0.00047 0.00026 0.00025 -0.00021 -0.00011 -0.00010 0.00004 -0.00015 0.00005 0.00024 0.00010 0.00002 -0.00005 0.00010 0.00008 0.00014 0.00004 0.00000 -0.00004 0.00018 0.00010 -0.00007 0.00004 -0.00002 0.00004 0.00004 0.00004 0.00036 0.00039 0.00006 -0.00006 -0.00027 0.00008 0.00004 0.00017 -0.00004 0.00000 0.00006 -0.00007 -0.00002 0.00012 0.00015 -0.00005 -0.00009 0.00005 0.00002 -0.00007 0.00007 0.00008 -0.00014 0.00018 0.00003 -0.00021 0.00018 -0.00012 -0.00006 0.00007 -0.00001 -0.00006 0.00008 -0.00021 0.00014 -0.00013 -0.00003 0.00016 0.00024 -0.00010 -0.00014 0.00018 -0.00010 -0.00008 0.00242 0.00180 -0.00028 0.00010 0.00069 0.00132 0.00078 0.00142 0.00081 0.00144 -0.00019 -0.00077 -0.00021 -0.00079 -0.00048 -0.00106 0.00018 0.00081 -0.00040 0.00022 -0.00020 -0.00046 0.00041 0.00015 -0.00018 -0.00056 0.00036 -0.00002 0.00034 0.00077 -0.00021 0.00022 0.00024 0.00012 -0.00042 -0.00054 -0.00048 -0.00031 -0.00007 0.00009 -0.00010 -0.00057 0.00015 -0.00031 -0.00017 0.00010 -0.00060 -0.00033 -0.00040 0.00025 -0.00029 0.00037 0.00041 -0.00004 0.00025 -0.00020 0.00032 -0.00036 0.00078 0.00010 0.00003 0.00050 -0.00024 0.00023 -0.00038 -0.00049 0.00043 0.00042 -0.00023 -0.00012 -0.00018 0.00006 -0.00023 0.00006 0.00011 0.00009 0.00006 -0.00002 0.00008 0.00006 0.00011 0.00008 -0.00002 -0.00002 0.00015 0.00013 -0.00010 0.00006 -0.00011 0.00008 0.00009 0.00010 0.00029 0.00027 0.00002 -0.00013 -0.00012 -0.00033 0.00029 0.00032 0.00022 -0.00032 0.00011 0.00020 -0.00026 0.00009 0.00011 0.00000 -0.00011 0.00005 -0.00002 -0.00003 0.00002 0.00017 -0.00018 0.00022 0.00002 -0.00024 0.00019 -0.00013 -0.00006 0.00012 -0.00003 -0.00008 0.00003 -0.00018 0.00015 -0.00013 -0.00008 0.00021 0.00031 -0.00014 -0.00016 0.00025 -0.00010 -0.00015 0.00202 0.00177 0.00003 0.00031 0.00107 0.00126 0.00053 0.00072 0.00078 0.00097 0.00036 -0.00028 0.00079 0.00015 0.00044 -0.00020 0.00015 0.00041 -0.00001 0.00024 0.00055 -0.00011 0.00074 0.00008 -0.00028 -0.00057 0.00031 0.00002 0.00057 0.00077 -0.00005 0.00015 -0.00012 -0.00014 -0.00039 -0.00040 -0.00039 -0.00028 -0.00009 0.00002 -0.00051 -0.00090 0.00015 -0.00024 -0.00034 -0.00005 -0.00054 -0.00025 -0.00032 0.00022 -0.00031 0.00024 0.00038 -0.00002 0.00028 -0.00012 0.00026 -0.00031 0.00064 0.00008 0.00006 0.00047 -0.00023 0.00018 3.42390 3.43129 3.40403 3.40331 3.42029 3.41803 2.64866 1.86827 2.64817 1.86936 2.87921 2.88156 2.08612 2.08691 2.68792 2.66997 2.68893 2.67547 2.66487 2.66490 2.68063 2.68041 2.65730 2.06918 2.65527 2.06951 2.66419 2.66500 1.94431 1.94161 2.02497 1.90323 1.87232 1.89062 1.89538 1.87180 2.08739 2.15842 2.03653 2.10421 2.14604 2.03165 2.03528 2.11944 2.12844 2.03319 2.11841 2.13151 2.06952 2.06945 2.14410 2.08023 2.05784 2.14512 2.08250 2.11682 2.08387 2.08358 2.11507 2.08453 2.11469 2.10568 2.06281 2.11683 2.10187 2.06449 2.05911 2.11257 2.11148 2.06028 2.11331 2.10958 -3.11600 0.03399 3.11774 -0.03659 2.11570 -1.07132 -2.02782 1.06834 -0.00605 3.09011 -0.89711 2.30090 -3.04340 0.15461 1.21231 -1.87286 -0.00611 3.12704 -3.10538 0.02776 -0.00647 -3.13156 3.09091 -0.03418 0.00841 -3.12034 3.09716 -0.03159 -0.02698 3.11565 -3.11433 0.02829 3.12856 -0.01290 -0.00418 3.13755 -3.11333 0.02312 0.01480 -3.13193 0.02851 -3.10853 -3.12959 0.01656 -0.00832 3.13454 3.13225 -0.00808 3.13486 -0.01490 -0.00686 3.12656 -3.14066 0.00716 0.00598 -3.12938 0.00508 -3.12809 -3.14105 0.00897 -0.00277 3.13240 3.13757 -0.01044 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000159 0.000040 0.005304 0.001365 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.869868e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 4 5 6 7 7 8 8 9 9 9 9 10 10 11 11 12 13 14 15 16 16 17 17 18 19 14 15 18 19 20 21 12 26 13 27 10 11 22 23 12 14 13 15 16 17 18 19 20 24 21 25 20 21 1.8121 1.816 1.8011 1.8007 1.8101 1.8088 1.4017 0.9886 1.4015 0.9892 1.5236 1.5248 1.1039 1.1044 1.4223 1.4129 1.4229 1.4158 1.4102 1.4102 1.4185 1.4183 1.4062 1.0949 1.4052 1.0951 1.4098 1.4102 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 13 10 10 10 11 11 22 9 9 12 9 9 13 7 7 10 8 8 11 1 1 10 2 2 11 12 12 20 13 13 21 3 3 14 4 4 15 5 5 16 6 6 17 7 8 9 9 9 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 19 19 19 20 20 20 21 21 21 26 27 11 22 23 22 23 23 12 14 14 13 15 15 10 16 16 11 17 17 10 18 18 11 19 19 20 24 24 21 25 25 14 20 20 15 21 21 16 18 18 17 19 19 111.3842 111.2305 116.0215 109.0547 107.2829 108.3433 108.5808 107.2278 119.5861 123.6872 116.6785 120.5505 122.9742 116.4001 116.6066 121.4347 121.9568 116.4902 121.3768 122.1286 118.574 118.5607 122.8583 119.1758 117.9045 122.9197 119.3074 121.292 119.4005 119.3735 121.1863 119.4395 121.1609 120.6567 118.1819 121.2928 120.4326 118.2746 117.9606 121.0496 120.9878 118.0308 121.0898 120.8783 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 26 26 27 27 11 11 22 22 23 23 10 10 22 22 23 23 9 9 14 14 9 9 12 12 9 9 15 15 9 9 13 13 7 7 10 10 8 8 11 11 1 1 10 10 2 2 11 11 12 12 24 24 13 13 25 25 3 3 14 14 4 4 15 7 7 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 12 12 13 13 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 10 16 11 17 12 14 12 14 12 14 13 15 13 15 13 15 7 16 7 16 1 18 1 18 8 17 8 17 2 19 2 19 20 24 20 24 21 25 21 25 3 20 3 20 4 21 4 21 5 18 5 18 6 19 6 19 5 16 5 16 6 17 6 -178.6495 1.8464 178.6315 -2.1147 121.1593 -61.4546 -116.2161 61.17 -0.3912 176.995 -51.4216 131.8475 -174.4197 8.8494 69.4354 -107.2955 -0.3585 179.1427 -177.9245 1.5767 -0.4025 -179.4193 177.0536 -1.9631 0.4981 -178.7496 177.4365 -1.8112 -1.5781 178.4695 -178.4352 1.6125 179.2603 -0.7313 -0.2171 179.7914 -178.3586 1.341 0.8528 -179.4476 1.6627 -178.0543 -179.3205 0.9626 -0.4568 179.5987 179.4961 -0.4484 179.6326 -0.8668 -0.3757 179.125 -179.9685 0.4116 0.3266 -179.2933 0.2761 -179.2091 -180.0055 0.5093 -0.1618 179.4464 179.7832 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 400.85589999999985 AuxInfo=1/0/N:9,16,17,10,11,20,21,12,13,14,15,18,19,5,6,1,2,3,4,7,8/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27ClClClClClClOOCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;;s9;s9;s7s10;s8s11;s1s10;s2s11;s12;s13;s3s14;s4s15;s5s16s18;s6s17s19;s9;s9;s16;s17;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.730946 0.000000 3.172459 6.863651 0.000000 5.645875 3.172544 8.544108 0.000000 5.477027 8.588667 3.193044 10.362369 0.000000 6.682577 5.476873 8.819607 3.192810 10.037301 0.000000 5.098457 5.773569 5.891974 7.674318 5.046968 7.577953 0.000000 4.524995 5.098433 5.714258 5.891898 5.680243 5.046807 2.791514 0.000000 3.020600 3.027553 5.243009 5.256368 6.015929 6.031207 2.816751 2.824890 0.000000 2.701550 4.277754 4.020326 6.361750 4.519319 6.746841 2.399242 2.713707 1.497590 0.000000 3.335541 2.701514 5.778556 4.020351 6.777038 4.519224 3.707394 2.399249 1.512970 2.520843 0.000000 4.004462 5.490204 4.529371 7.464684 3.983719 7.467255 1.362771 2.706387 2.488181 1.394859 3.463266 0.000000 4.103409 4.004507 5.975910 4.529396 6.585858 3.983627 3.654195 1.362671 2.501644 2.958966 1.394947 3.500850 0.000000 1.737398 4.590095 2.723748 6.582677 4.032998 7.060569 3.667337 3.568379 2.522352 1.394885 3.240612 2.416050 3.679774 0.000000 3.648874 1.737493 6.513955 2.723812 7.949660 4.032791 5.033061 3.667209 2.535924 3.698880 1.394808 4.789607 2.416002 4.151418 0.000000 4.526940 6.689941 4.015336 8.592624 2.675064 8.386635 2.377023 3.557424 3.776040 2.415899 4.667058 1.394795 4.532459 2.789783 5.979339 0.000000 4.973703 4.526936 6.860832 4.015333 7.621540 2.675044 4.954574 2.376878 3.790540 4.299147 2.415914 4.843891 1.394736 4.828252 2.789685 5.768513 0.000000 2.734296 5.973527 1.739611 7.838592 2.747792 8.026597 4.152425 4.250108 3.798716 2.415967 4.504324 2.789773 4.671994 1.394895 5.481494 2.416038 5.755316 0.000000 4.605824 2.734314 7.334175 1.739677 8.826727 2.747627 6.043809 4.152284 3.813347 4.838321 2.415921 5.843663 2.789732 5.196679 1.394840 6.963156 2.415992 6.429819 0.000000 4.026582 6.893890 2.716275 8.757515 1.730859 8.641093 3.652810 4.245531 4.286968 2.789651 5.092025 2.415954 5.032773 2.415984 6.269423 1.394915 6.172980 1.394856 7.216819 0.000000 5.188938 4.026638 7.490612 2.716289 8.680799 1.730713 6.011344 3.652691 4.302391 5.080355 2.789697 5.866020 2.415945 5.481264 2.415957 6.873671 1.394909 6.548343 1.394873 7.175125 0.000000 2.781719 2.519659 5.310074 5.272742 6.438740 6.588171 3.624085 3.899277 1.093736 2.095620 2.203771 3.214155 3.437795 2.729574 2.708242 4.396370 4.610511 4.055714 4.095573 4.731507 4.871876 0.000000 4.090548 3.515761 6.128293 5.726735 6.473483 6.426105 2.371464 3.020999 1.098196 2.159548 2.109049 2.598040 2.885633 3.422285 3.089248 3.985442 4.159310 4.565817 4.303212 4.788767 4.732482 1.714790 0.000000 5.614845 7.627679 4.874300 9.482122 2.800817 9.083483 2.609183 4.101825 4.640662 3.400403 5.511359 2.153259 5.241189 3.877746 6.867661 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41.51792 41.52602 217.63618 217.66839 217.82525 217.84299 217.89408 217.92178 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 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123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74383 1.22402 0.97489 1.00894 1.09464 0.91953 1.79577 1.78978 1.80272 0.22735 0.22790 0.22705 0.84051 0.76362 0.92609 0.77821 0.66908 0.93072 0.74383 1.22402 0.97488 1.00887 1.09460 0.91862 1.80391 1.79154 1.79292 0.22669 0.22788 0.22785 0.94424 0.78467 0.80138 0.92508 0.71493 0.74692 0.74383 1.22402 0.97468 1.00950 1.09236 0.91500 1.80176 1.79101 1.79559 0.22704 0.22795 0.22786 0.91543 0.77803 0.83295 0.89004 0.69363 0.80652 0.74383 1.22402 0.97470 1.00949 1.09281 0.91593 1.78888 1.79614 1.80331 0.22811 0.22765 0.22705 0.75093 0.84199 0.93352 0.65137 0.80119 0.93511 0.74382 1.22403 0.97458 1.00960 1.09174 0.91826 1.78639 1.80343 1.79873 0.22829 0.22688 0.22752 0.71950 0.93685 0.87380 0.60502 0.93058 0.86436 0.74382 1.22403 0.97460 1.00959 1.09220 0.91863 1.79174 1.80231 1.79446 0.22773 0.22710 0.22780 0.78882 0.92104 0.82037 0.70174 0.91918 0.77337 1.13223 0.85947 0.94704 0.88575 1.20351 1.04236 1.23925 0.40015 0.24360 0.45134 1.13223 0.85945 0.94637 0.89213 1.16526 1.11855 1.20201 0.38906 0.32520 0.39535 1.17411 0.81411 0.71379 0.73105 0.85071 0.97668 0.90684 0.05297 0.31840 0.18347 1.17424 0.81389 0.74986 0.33021 0.89381 0.89081 0.85333 -0.04333 -0.20640 0.00811 1.17426 0.81392 0.75033 0.31486 0.89353 0.86866 0.86853 -0.13602 -0.11286 0.01610 1.17434 0.81383 0.77485 0.29367 0.92433 0.83608 0.81200 -0.03995 0.01161 0.13176 1.17431 0.81381 0.77102 0.28352 0.82370 0.85339 0.90776 0.02903 0.03648 0.01644 1.17429 0.81378 0.73211 0.72641 0.87445 0.84226 0.89567 0.03612 0.05120 0.17875 1.17429 0.81381 0.73203 0.74108 0.94221 0.83348 0.83616 0.11303 0.09495 0.08922 1.17423 0.81404 0.74013 0.52927 0.90338 0.90743 0.86119 0.12108 0.21641 0.18457 1.17423 0.81404 0.74080 0.53295 0.89354 0.89132 0.88677 0.08765 0.23073 0.18965 1.17425 0.81389 0.72987 0.67365 0.91526 0.84589 0.86330 -0.00109 -0.00929 0.13307 1.17426 0.81390 0.73196 0.65698 0.83748 0.87155 0.91414 0.00988 0.04353 0.06438 1.17431 0.81390 0.73969 0.65572 0.81236 0.93335 0.86214 -0.02790 0.03251 0.15574 1.17431 0.81391 0.74031 0.65117 0.85401 0.90628 0.84810 0.04077 0.07761 0.05521 0.50884 0.21893 0.50875 0.20009 0.51436 0.23797 0.51370 0.23889 0.49197 0.14769 0.49015 0.14663 -1.7515 5.2712 -0.4434 5.5723 -173.8472 -149.2576 -159.3056 -7.4028 6.1042 3.7278 -13.0438 11.5459 1.4979 -7.4028 6.1042 3.7278 -84.2217 180.2379 -61.0575 -36.8758 83.5299 -46.1096 -17.4339 52.4452 -15.9002 12.4832 -10166.0242 -2007.8973 -1524.0172 -140.4652 190.9804 -107.3733 -42.8946 145.7314 -29.8270 -1928.4051 -1911.1386 -570.4634 -53.3712 99.0305 -9.6883 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 0 400.85589999999985 AuxInfo=1/0/N:9,16,17,10,11,20,21,12,13,14,15,18,19,5,6,1,2,3,4,7,8/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27ClClClClClClOOCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;;s9;s9;s7s10;s8s11;s1s10;s2s11;s12;s13;s3s14;s4s15;s5s16s18;s6s17s19;s9;s9;s16;s17;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.847818 0.000000 3.217459 7.009006 0.000000 5.561118 3.204265 8.627767 0.000000 5.585144 8.782428 3.261755 10.701125 0.000000 6.503336 5.577898 8.899309 3.256358 10.563989 0.000000 5.179651 5.853988 6.024598 8.013622 5.213873 8.183399 0.000000 4.436051 5.193908 5.845210 6.021980 6.129863 5.211801 3.321586 0.000000 3.141328 3.146145 5.394092 5.389622 6.183202 6.188468 2.803269 2.823666 0.000000 2.780056 4.378094 4.142179 6.526633 4.660956 6.989098 2.402846 2.856010 1.523554 0.000000 3.246317 2.794462 5.844072 4.146211 7.018201 4.664554 3.937613 2.401574 1.524804 2.585457 0.000000 4.086914 5.624611 4.623588 7.780006 4.083425 7.971171 1.401708 3.151109 2.546397 1.422346 3.679799 0.000000 3.972111 4.096980 6.074317 4.621404 6.994938 4.082650 4.142083 1.401469 2.560301 3.128774 1.422860 3.919176 0.000000 1.812054 4.712660 2.810678 6.692886 4.114058 7.182573 3.678734 3.614170 2.589448 1.412853 3.252312 2.413244 3.738304 0.000000 3.567667 1.816021 6.579039 2.812033 8.183742 4.114151 5.233707 3.678096 2.584422 3.773400 1.415756 4.988388 2.412524 4.190770 0.000000 4.615447 6.832532 4.111557 8.932399 2.764181 8.946849 2.452597 4.048113 3.858631 2.476887 4.894437 1.410197 4.974485 2.804062 6.193622 0.000000 4.783657 4.619279 6.930085 4.107626 8.082851 2.763182 5.504402 2.451707 3.869924 4.481488 2.479411 5.295508 1.410215 4.889226 2.803584 6.266737 0.000000 2.784460 6.103875 1.801110 7.996356 2.810005 8.245029 4.223648 4.429037 3.900445 2.486528 4.586843 2.822494 4.837933 1.418451 5.571215 2.450789 5.927029 0.000000 4.461290 2.778582 7.393613 1.800730 9.155637 2.809772 6.387712 4.221423 3.898436 4.971467 2.489706 6.151023 2.820690 5.260416 1.418342 7.296322 2.448900 6.559108 0.000000 4.091003 7.023419 2.796584 9.013635 1.810062 9.054659 3.724707 4.591250 4.374289 2.851433 5.248433 2.430548 5.347369 2.426580 6.423055 1.406236 6.527256 1.409780 7.457226 0.000000 4.982085 4.089724 7.532387 2.793535 9.087227 1.808808 6.479555 3.723476 4.380558 5.235985 2.856281 6.255762 2.430459 5.532840 2.428024 7.304127 1.405165 6.691446 1.410204 7.479153 0.000000 3.053573 2.514956 5.567840 5.278480 6.633542 6.644677 3.513930 3.902546 1.103895 2.153589 2.145475 3.232226 3.448385 2.898932 2.652043 4.459595 4.623682 4.234716 4.068132 4.849655 4.856951 0.000000 4.230897 3.736615 6.247957 5.933156 6.561250 6.599785 2.227564 2.914406 1.104356 2.130857 2.148898 2.560420 2.907880 3.451770 3.202112 3.970102 4.217715 4.616179 4.439120 4.797374 4.827796 1.777725 0.000000 5.710051 7.783840 4.961555 9.892737 2.865928 9.778630 2.722443 4.697600 4.734981 3.471649 5.791847 2.188952 5.774123 3.898905 7.131436 1.094931 7.049206 3.435514 8.223329 2.165206 8.164243 5.356388 4.649643 0.000000 5.585514 5.714183 7.368968 4.958156 8.316315 2.866495 5.983436 2.719516 4.747765 5.169773 3.473027 5.801485 2.187995 5.545745 3.898632 6.636435 1.095100 6.413623 3.434601 6.896309 2.164805 5.594910 5.005336 7.325745 0.000000 6.016261 6.835624 6.471209 8.969031 5.135197 8.985378 0.988617 3.964044 3.790187 3.249856 4.885491 1.988138 4.954146 4.398290 6.202030 2.513807 6.271542 4.692224 7.320275 3.909908 7.328465 4.477641 3.182510 2.358500 6.637388 0.000000 5.162048 6.027651 6.301740 6.465256 6.447205 5.129675 4.036416 0.989192 3.810896 3.750394 3.248466 3.898626 1.986617 4.366880 4.396164 4.591529 2.510110 5.004236 4.687611 5.083317 3.905412 4.883656 3.860409 5.125097 2.351988 4.524404 0.000000 0.3430399 0.0971063 0.0945456 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= 240 241 242 244 244 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 13203 NPrTT= 63288 LenC2= 10395 LenP2D= 31209. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 2.97D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 240 240 240 241 244 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -3408.04386050388 -3408.00896701245 0.034893491422 -3408.25462385907 -0.245656846620 -3408.28148114258 -0.026857283501 -3408.39399511377 -0.112513971192 -3408.39601898217 -0.002023868398 -3408.39663692325 -0.000617941085 -3408.39667146775 -0.000034544503 -3408.39667884497 -0.000007377212 -3408.39686771358 -0.000188868616 -3408.39686811634 -0.000000402762 -3408.39686787831 0.000000238032 -3408.39686827415 -0.000000395840 -3408.39686828465 -0.000000010501 -3408.39686828571 -0.000000001061 -3408.39686828572 -0.000000000004 -3408.39686828562 0.000000000093 -3408.39686828568 -0.000000000053 -3408.39686829 18 3.399277812454e+03 -1.319185092274e+04 3.824403341199e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441069. IVT= 240544 IEndB= 240544 NGot= 939524096 MDV= 270034148 LenX= 270034148 LenY= 269960807 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.89097937e-01 2.07386350e+00 -1.74448078e-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 17 17 17 17 17 17 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.016745449 -0.026622973 0.004456921 0.005962986 -0.024574398 -0.020733000 -0.010208150 -0.025485350 0.019371421 0.027075555 -0.018847926 -0.002073831 -0.032345724 0.000509203 0.018164006 0.029401420 0.004881444 0.021439437 0.018935364 0.005397715 -0.018515682 -0.020084242 0.005924661 -0.007749514 0.001328042 0.003605293 -0.012093200 0.015135243 0.004951404 -0.012833490 -0.023339655 -0.011737169 -0.016175182 -0.019868500 -0.008650080 0.012029518 0.022510496 -0.004443422 0.009017659 -0.009990248 0.022113522 -0.006560666 -0.005076073 0.019002793 0.013626009 -0.004986665 0.002792430 0.000291021 0.003176941 0.002442365 0.003649163 -0.003092548 0.001961794 0.001076054 0.001737462 0.001248211 0.001942431 0.018479555 0.008067080 -0.014416530 -0.022300389 0.004552183 -0.008591046 0.009416702 -0.007995812 0.002259041 -0.006184084 0.007854742 -0.000806816 -0.005285009 0.003625563 0.001085408 0.002180320 0.003788834 0.004811298 -0.007338449 0.013333022 -0.002957414 -0.001985797 0.012304872 0.010286983 0.032345724 0.013305026 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -3408.42705321438 -3408.42708552262 -0.000032308241 -3408.42708500049 0.000000522129 -3408.42708577029 -0.000000769800 -3408.42708579279 -0.000000022497 -3408.42708580529 -0.000000012501 -3408.42708580565 -0.000000000365 -3408.42708580569 -0.000000000035 -3408.42708580571 -0.000000000022 -3408.42708581 9 3.397654662978e+03 -1.306689749109e+04 3.762949895663e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441069. IVT= 240544 IEndB= 240544 NGot= 939524096 MDV= 270034148 LenX= 270034148 LenY= 269960807 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= 36585 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V -100.723386 -100.722983 -100.722149 -100.720411 -100.720246 -100.720080 -18.821414 -18.820966 -10.001738 -10.001008 -9.995940 -9.995887 -9.995310 -9.993463 -9.991569 -9.991091 -9.953880 -9.951935 -9.943620 -9.943267 -9.927846 -9.202301 -9.201895 -9.201127 -9.199381 -9.199098 -9.198943 -7.028516 -7.028131 -7.027196 -7.025583 -7.025495 -7.025448 -7.014203 -7.013788 -7.013614 -7.013191 -7.013113 -7.012469 -7.011440 -7.010922 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10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74385 1.22399 0.97510 1.00932 1.09454 0.92912 1.79414 1.79076 1.80227 0.22775 0.22823 0.22728 0.81634 0.77088 0.91790 0.77307 0.72825 0.93677 0.74385 1.22399 0.97509 1.00926 1.09447 0.92707 1.80362 1.79204 1.79156 0.22699 0.22821 0.22829 0.93730 0.78634 0.77980 0.94166 0.75952 0.75197 0.74385 1.22400 0.97498 1.00957 1.09608 0.91489 1.80259 1.79104 1.79355 0.22705 0.22824 0.22820 0.92486 0.77448 0.80462 0.91099 0.72766 0.78661 0.74385 1.22399 0.97499 1.00956 1.09632 0.91519 1.78916 1.79480 1.80321 0.22834 0.22797 0.22716 0.75122 0.82211 0.93084 0.68722 0.79793 0.93801 0.74384 1.22400 0.97484 1.00992 1.09313 0.92285 1.78468 1.80344 1.79915 0.22877 0.22719 0.22771 0.69315 0.93324 0.87638 0.61410 0.95431 0.89083 0.74384 1.22400 0.97486 1.00989 1.09357 0.92254 1.78968 1.80295 1.79463 0.22826 0.22729 0.22806 0.75786 0.92619 0.81905 0.70347 0.94935 0.80208 1.13229 0.85945 0.94752 0.89924 1.18311 1.07775 1.19772 0.40478 0.29914 0.43409 1.13230 0.85943 0.94744 0.90618 1.15658 1.11265 1.18731 0.40387 0.33417 0.39162 1.17416 0.81412 0.71545 0.73431 0.83315 0.97931 0.89800 0.04540 0.30693 0.16711 1.17433 0.81394 0.75186 0.36804 0.88959 0.86433 0.84445 -0.07402 -0.19247 -0.00308 1.17433 0.81395 0.75112 0.35061 0.88406 0.85313 0.86070 -0.12453 -0.09684 -0.01444 1.17443 0.81389 0.77130 0.35938 0.93024 0.80913 0.79557 -0.02537 0.05764 0.12195 1.17441 0.81382 0.76883 0.36523 0.81512 0.82542 0.89885 0.03888 0.06052 0.04520 1.17443 0.81377 0.73098 0.78489 0.84229 0.82403 0.88215 0.02495 0.06422 0.15528 1.17444 0.81381 0.73212 0.78002 0.92445 0.81353 0.80506 0.06357 0.10691 0.09444 1.17426 0.81410 0.74097 0.53061 0.90442 0.89351 0.85700 0.12157 0.20246 0.18461 1.17426 0.81410 0.74134 0.53277 0.87965 0.88678 0.88882 0.08231 0.21798 0.19360 1.17435 0.81396 0.72779 0.69783 0.90576 0.82874 0.83820 -0.01477 0.03336 0.12447 1.17435 0.81396 0.72874 0.69003 0.82505 0.84865 0.89871 0.01665 0.06062 0.05712 1.17444 0.81394 0.73908 0.68342 0.78189 0.91038 0.85641 -0.04381 0.02329 0.13600 1.17444 0.81394 0.73939 0.68332 0.82151 0.89559 0.83234 0.02617 0.05358 0.03887 0.50397 0.23454 0.50322 0.20753 0.50848 0.23706 0.50805 0.23866 0.48174 0.15109 0.48157 0.15298 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 Cl Cl Cl Cl Cl Cl O O C C C C C C C C C C C C C H H H H H H 0.010443 -0.001038 0.036737 0.038131 -0.001550 0.002404 -0.435100 -0.431551 -0.667939 0.563038 0.547916 0.191845 0.193717 -0.296983 -0.308336 -0.423511 -0.411606 -0.129676 -0.113883 -0.075020 -0.079141 0.261495 0.289243 0.254464 0.253284 0.367168 0.365450 0.00000 -8.58681007e-01 2.22227191e+00 -2.77113272e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1825 5.6485 -0.7044 6.0963 -173.5246 -150.6284 -158.7486 -7.1944 9.0382 2.5961 -12.5574 10.3388 2.2186 -7.1944 9.0382 2.5961 -106.5613 189.1431 -68.9974 -39.0359 95.2181 -58.5994 -25.8131 64.2857 -19.3299 20.4170 -10919.1178 -1912.0460 -1698.7849 -102.1849 208.7916 -18.9157 22.2314 142.0655 30.6523 -2016.5057 -2049.8780 -556.6353 -53.6964 111.4556 5.3545 0 -3408.4270858 5.671E-9 6.26E-5 -9.3361165,7.6866419,1.6494746,-5.3488524,6.7196902,1.9301463 C01 [X(C13H6Cl6O2)] -0.858681 2.2222719 -0.2771133 @ -0.000004099 0.000094297 -0.000023410 0.000009803 0.000084476 0.000066202 -0.000041424 -0.000099951 0.000087370 0.000099708 -0.000078614 -0.000025499 0.000047358 -0.000028362 0.000012467 0.000001474 -0.000018994 -0.000021038 -0.000076313 -0.000095550 0.000020381 0.000093781 -0.000077073 0.000011925 0.000031415 -0.000015748 -0.000065202 -0.000040580 0.000026434 0.000011809 0.000003611 0.000020184 0.000024293 -0.000010430 0.000099396 -0.000047958 -0.000047206 0.000091177 0.000049433 0.000134481 -0.000133472 -0.000009550 -0.000038658 -0.000158318 -0.000171137 0.000058214 -0.000087152 0.000027745 -0.000010626 -0.000066883 -0.000051924 0.000023059 0.000104675 -0.000085649 -0.000106448 0.000109385 0.000035601 -0.000119395 0.000066307 -0.000012193 0.000019631 0.000086318 0.000057878 0.000007115 -0.000028556 0.000032037 -0.000021550 0.000007138 0.000019611 -0.000008345 0.000009014 0.000007639 0.000004735 0.000013360 0.000009043 0.000002300 0.000050277 0.000021280 -0.000011612 0.000026234 0.000018847 400.85589999999985 AuxInfo=1/0/N:9,16,17,10,11,20,21,12,13,14,15,18,19,5,6,1,2,3,4,7,8/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27ClClClClClClOOCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;;s9;s9;s7s10;s8s11;s1s10;s2s11;s12;s13;s3s14;s4s15;s5s16s18;s6s17s19;s9;s9;s16;s17;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000068506 EM64L-G09RevD.01 4-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C13H6Cl6O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 400.85589999999985 0 1 AuxInfo=1/0/N:9,16,17,10,11,20,21,12,13,14,15,18,19,5,6,1,2,3,4,7,8/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27ClClClClClClOOCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;;s9;s9;s7s10;s8s11;s1s10;s2s11;s12;s13;s3s14;s4s15;s5s16s18;s6s17s19;s9;s9;s16;s17;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23918.inp" -scrdir="/scratch/" chk=000068506-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000068506 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 35 35 35 35 35 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000138 0.000061 0.013612 0.004931 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.753534e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2497.8658674120 270 600 270 101 101 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 27 27 27 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 0 400.85589999999985 AuxInfo=1/0/N:9,16,17,10,11,20,21,12,13,14,15,18,19,5,6,1,2,3,4,7,8/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27ClClClClClClOOCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;;s9;s9;s7s10;s8s11;s1s10;s2s11;s12;s13;s3s14;s4s15;s5s16s18;s6s17s19;s9;s9;s16;s17;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.847818 0.000000 3.217459 7.009006 0.000000 5.561118 3.204265 8.627767 0.000000 5.585144 8.782428 3.261755 10.701125 0.000000 6.503337 5.577899 8.899309 3.256357 10.563989 0.000000 5.179651 5.853988 6.024597 8.013621 5.213873 8.183399 0.000000 4.436051 5.193908 5.845209 6.021979 6.129863 5.211802 3.321585 0.000000 3.141328 3.146146 5.394091 5.389622 6.183201 6.188469 2.803269 2.823665 0.000000 2.780056 4.378094 4.142179 6.526633 4.660956 6.989098 2.402846 2.856009 1.523554 0.000000 3.246318 2.794462 5.844072 4.146210 7.018201 4.664554 3.937612 2.401574 1.524804 2.585457 0.000000 4.086914 5.624611 4.623587 7.780006 4.083424 7.971171 1.401708 3.151109 2.546396 1.422346 3.679799 0.000000 3.972111 4.096980 6.074317 4.621404 6.994938 4.082650 4.142083 1.401469 2.560301 3.128774 1.422860 3.919176 0.000000 1.812053 4.712660 2.810678 6.692886 4.114059 7.182573 3.678734 3.614170 2.589447 1.412853 3.252312 2.413244 3.738305 0.000000 3.567667 1.816022 6.579039 2.812033 8.183742 4.114152 5.233707 3.678095 2.584422 3.773400 1.415756 4.988388 2.412524 4.190770 0.000000 4.615447 6.832532 4.111557 8.932399 2.764180 8.946849 2.452597 4.048114 3.858631 2.476888 4.894438 1.410198 4.974486 2.804063 6.193622 0.000000 4.783658 4.619279 6.930085 4.107625 8.082851 2.763182 5.504403 2.451708 3.869924 4.481488 2.479411 5.295508 1.410215 4.889227 2.803585 6.266738 0.000000 2.784459 6.103875 1.801110 7.996356 2.810005 8.245029 4.223648 4.429036 3.900444 2.486527 4.586843 2.822494 4.837933 1.418451 5.571215 2.450788 5.927029 0.000000 4.461290 2.778582 7.393612 1.800730 9.155636 2.809772 6.387711 4.221422 3.898436 4.971467 2.489706 6.151023 2.820690 5.260415 1.418342 7.296322 2.448900 6.559108 0.000000 4.091002 7.023419 2.796583 9.013635 1.810062 9.054659 3.724707 4.591249 4.374289 2.851432 5.248433 2.430548 5.347369 2.426580 6.423055 1.406236 6.527256 1.409779 7.457226 0.000000 4.982085 4.089725 7.532387 2.793535 9.087227 1.808808 6.479554 3.723476 4.380558 5.235984 2.856281 6.255762 2.430459 5.532841 2.428025 7.304127 1.405165 6.691446 1.410204 7.479153 0.000000 3.053574 2.514956 5.567840 5.278480 6.633542 6.644677 3.513930 3.902545 1.103894 2.153589 2.145475 3.232226 3.448384 2.898932 2.652043 4.459595 4.623682 4.234716 4.068132 4.849655 4.856950 0.000000 4.230897 3.736615 6.247957 5.933155 6.561251 6.599785 2.227564 2.914405 1.104356 2.130858 2.148898 2.560420 2.907880 3.451771 3.202112 3.970103 4.217715 4.616179 4.439120 4.797374 4.827796 1.777725 0.000000 5.710051 7.783840 4.961555 9.892737 2.865927 9.778631 2.722444 4.697601 4.734981 3.471649 5.791848 2.188953 5.774123 3.898906 7.131436 1.094931 7.049207 3.435514 8.223329 2.165207 8.164243 5.356389 4.649643 0.000000 5.585514 5.714184 7.368967 4.958156 8.316314 2.866496 5.983435 2.719515 4.747764 5.169772 3.473026 5.801484 2.187994 5.545745 3.898632 6.636435 1.095099 6.413622 3.434600 6.896308 2.164805 5.594909 5.005335 7.325744 0.000000 6.016261 6.835624 6.471209 8.969030 5.135197 8.985378 0.988617 3.964044 3.790186 3.249856 4.885491 1.988139 4.954146 4.398290 6.202029 2.513807 6.271542 4.692224 7.320274 3.909908 7.328465 4.477640 3.182510 2.358501 6.637387 0.000000 5.162048 6.027651 6.301739 6.465255 6.447204 5.129675 4.036416 0.989192 3.810895 3.750393 3.248466 3.898626 1.986617 4.366879 4.396163 4.591529 2.510110 5.004235 4.687610 5.083317 3.905411 4.883655 3.860408 5.125097 2.351988 4.524403 0.000000 C13H6Cl6O2 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 0 400.85589999999985 AuxInfo=1/0/N:9,16,17,10,11,20,21,12,13,14,15,18,19,5,6,1,2,3,4,7,8/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27ClClClClClClOOCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;;s9;s9;s7s10;s8s11;s1s10;s2s11;s12;s13;s3s14;s4s15;s5s16s18;s6s17s19;s9;s9;s16;s17;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3430400 0.0971063 0.0945456 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= 13203 NPrTT= 63288 LenC2= 10395 LenP2D= 31209. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 2.97D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 240 240 241 244 244 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -3408.11944938954 -3408.06856731533 0.050882074211 -3408.29456004347 -0.225992728144 -3408.30314247552 -0.008582432046 -3408.42309491060 -0.119952435080 -3408.42589610278 -0.002801192180 -3408.42667531289 -0.000779210107 -3408.42671923898 -0.000043926095 -3408.42672748303 -0.000008244053 -3408.42709113589 -0.000363652862 -3408.42709536488 -0.000004228987 -3408.42709431299 0.000001051894 -3408.42709571690 -0.000001403916 -3408.42709574201 -0.000000025110 -3408.42709574421 -0.000000002195 -3408.42709574434 -0.000000000136 -3408.42709574439 -0.000000000045 -3408.42709574431 0.000000000076 -3408.42709574 18 3.397654608038e+03 -1.306689758342e+04 3.762950012229e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 240976 IEndB= 240976 NGot= 402653184 MDV= 402502019 LenX= 402502019 LenY= 402428678 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652640 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 84 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 84 NMatS0= 84 NMatT0= 0 NMatD0= 84 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 2.03D-14 1.19D-09 XBig12= 5.07D+02 8.44D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 2.03D-14 1.19D-09 XBig12= 1.01D+02 1.67D+00. 81 vectors produced by pass 2 Test12= 2.03D-14 1.19D-09 XBig12= 7.17D-01 1.03D-01. 81 vectors produced by pass 3 Test12= 2.03D-14 1.19D-09 XBig12= 2.11D-03 3.98D-03. 79 vectors produced by pass 4 Test12= 2.03D-14 1.19D-09 XBig12= 9.19D-07 7.81D-05. 26 vectors produced by pass 5 Test12= 2.03D-14 1.19D-09 XBig12= 1.84D-10 7.04D-07. 3 vectors produced by pass 6 Test12= 2.03D-14 1.19D-09 XBig12= 6.48D-14 1.44D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 432 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 208.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 280.175 32.653 182.079 0.151 0.672 161.798 472.058 91.005 371.873 -8.345 7.085 312.025 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3230.900S Sun Jun 4 04:07:31 2017 -100.72338 -100.72299 -100.72215 -100.72042 -100.72024 -100.72008 -18.82142 -18.82096 -10.00174 -10.00100 -9.99594 -9.99589 -9.99531 -9.99346 -9.99157 -9.99109 -9.95388 -9.95193 -9.94362 -9.94327 -9.92784 -9.20230 -9.20190 -9.20112 -9.19939 -9.19909 -9.19895 -7.02852 -7.02813 -7.02719 -7.02558 -7.02550 -7.02545 -7.01420 -7.01379 -7.01361 -7.01319 -7.01311 -7.01247 -7.01145 -7.01092 -7.01076 -7.01061 -7.01018 -7.01001 -1.00218 -1.00041 -0.85759 -0.85512 -0.81463 -0.80977 -0.79175 -0.78664 -0.77089 -0.76859 -0.73218 -0.69370 -0.68503 -0.68446 -0.63762 -0.59412 -0.59268 -0.57035 -0.54810 -0.51583 -0.51203 -0.48471 -0.48153 -0.45960 -0.45076 -0.42284 -0.42188 -0.41436 -0.41293 -0.40317 -0.39754 -0.38799 -0.38427 -0.37937 -0.36433 -0.35928 -0.35696 -0.34784 -0.33825 -0.33436 -0.32573 -0.32367 -0.30035 -0.29890 -0.29785 -0.29598 -0.28954 -0.28780 -0.27544 -0.27100 -0.26642 -0.26488 -0.23661 -0.23531 -0.21797 -0.21690 -0.07862 -0.07383 -0.06917 -0.06729 -0.05788 -0.05495 -0.01203 -0.00895 -0.00097 0.00062 0.02000 0.02319 0.06568 0.06841 0.08677 0.09590 0.12963 0.14020 0.15352 0.15398 0.16421 0.17463 0.18457 0.18791 0.20826 0.21141 0.22584 0.23625 0.24270 0.25814 0.26177 0.27097 0.28637 0.29668 0.30306 0.31026 0.31627 0.32505 0.33345 0.33751 0.34200 0.34834 0.35552 0.36020 0.36086 0.36420 0.36916 0.37159 0.37537 0.38482 0.38858 0.39691 0.40882 0.42086 0.42803 0.44376 0.45947 0.46805 0.47840 0.49353 0.49951 0.50430 0.51734 0.52241 0.52502 0.53664 0.54082 0.55204 0.55579 0.59381 0.61488 0.62114 0.62547 0.63622 0.63977 0.65253 0.65807 0.66206 0.66761 0.68122 0.69566 0.70345 0.70606 0.71589 0.72551 0.73419 0.74147 0.74878 0.75100 0.77364 0.78428 0.78900 0.80642 0.81554 0.84139 0.86617 0.87734 0.89000 0.90238 0.90959 0.91280 0.94062 0.94915 0.95340 0.96680 0.98443 1.01182 1.03686 1.05728 1.09499 1.11513 1.12833 1.13120 1.16585 1.17481 1.21290 1.24809 1.25989 1.27206 1.31929 1.33727 1.40656 1.69491 1.76289 5.83289 5.83550 5.83827 5.84044 5.86060 5.86891 5.87248 5.87826 5.88715 5.89497 5.89761 5.90028 5.90318 5.90488 5.91556 5.92492 5.98340 6.00645 8.69270 8.71559 8.85839 8.87032 8.93719 8.95682 22.20346 22.30737 22.51423 22.51866 22.54762 22.55115 22.63580 22.64023 22.65617 22.66140 22.68637 22.76082 22.77161 41.49065 41.51090 217.58121 217.60809 217.77158 217.78378 217.85283 217.87549 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 Cl Cl Cl Cl Cl Cl O O C C C C C C C C C C C C C H H H H H H 0.010459 -0.001020 0.036702 0.038126 -0.001569 0.002403 -0.435109 -0.431526 -0.667692 0.563039 0.547925 0.191886 0.193618 -0.297101 -0.308328 -0.423608 -0.411573 -0.129543 -0.113874 -0.075028 -0.079187 0.261455 0.289195 0.254474 0.253271 0.367156 0.365451 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl Cl Cl Cl Cl O O C C C C C C C C C C C C C 0.010459 -0.001020 0.036702 0.038126 -0.001569 0.002403 -0.067953 -0.066075 -0.117042 0.563039 0.547925 0.191886 0.193618 -0.297101 -0.308328 -0.169134 -0.158302 -0.129543 -0.113874 -0.075028 -0.079187 0.00000 8.82811105e-01 2.22329603e+00 1.73676992e-01 2.80174928e+02 3.26528379e+01 1.82079268e+02 1.50716190e-01 6.72265514e-01 1.61798469e+02 -6.4055 -0.9657 -0.0019 -0.0012 0.0008 5.0031 23.8210 26.2559 30.8584 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.8155 26.2556 30.8475 72.0637 74.7497 78.5338 101.8324 149.0894 167.6092 169.7345 192.7008 195.8140 208.9713 211.8737 242.4599 258.7474 270.8567 281.9490 303.0132 307.3301 324.2138 328.4296 330.2750 345.2332 361.5954 412.6930 416.0076 416.6210 457.0722 526.3174 533.0314 553.1973 559.2043 591.4544 613.0856 619.0756 649.5359 698.4419 705.1209 734.9128 764.7727 814.9350 818.4254 819.2247 866.1243 902.8300 916.6702 954.0974 1101.8035 1106.8160 1157.3398 1160.6867 1179.0925 1207.9874 1255.9994 1257.2040 1266.7772 1327.1767 1346.0897 1351.1935 1377.3986 1383.0591 1442.3287 1450.5655 1464.8922 1577.5214 1580.2153 1582.8130 1585.1105 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