Gaussian 09 GINC-KIMIK2020 CBGUSER 000259768 EM64L-G09RevD.01 20-Feb-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 295.6583999999998 0 1 AuxInfo=1/0/N:17,16,21,13,12,19,22,9,10,8,18,6,5,15,7,20,14,11,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.2/rA:33ClON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;;s5;;s5s7;s6;s7s9;s2s3s7;s5;s6;s2s4;s14;s12;s13s16;s15;s15;s1s18;s19;s20s21;s8;s9;s10;s12;s13;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1910.inp" -scrdir="/scratch/" chk=000259768.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 000259768 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 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 3 3 4 5 5 5 6 6 7 7 7 8 9 9 10 12 12 13 13 14 15 15 16 16 17 18 18 19 19 20 21 21 22 20 11 14 4 11 14 6 8 12 9 13 8 10 11 23 10 24 25 16 26 17 27 15 18 19 17 28 29 20 30 21 31 22 22 32 33 1.7236 1.4128 1.4138 1.3533 1.3453 1.3431 1.4202 1.4279 1.4321 1.4323 1.431 1.3816 1.4321 1.4515 1.0943 1.3699 1.0902 1.0913 1.372 1.0901 1.3725 1.0893 1.4533 1.4056 1.4063 1.4264 1.0895 1.0898 1.3945 1.0922 1.3978 1.0941 1.3986 1.3979 1.0912 1.0907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 11 4 3 6 6 8 5 5 9 8 8 10 5 5 7 6 6 10 7 7 9 2 2 3 5 5 16 6 6 17 2 2 4 14 14 18 12 12 17 13 13 16 15 15 20 15 15 21 1 1 18 19 19 22 20 20 21 2 3 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 14 11 14 8 12 12 9 13 13 10 11 11 7 23 23 10 24 24 9 25 25 3 7 7 16 26 26 17 27 27 4 15 15 18 19 19 17 28 28 16 29 29 20 30 30 21 31 31 18 22 22 22 32 32 21 33 33 103.6228 108.8463 108.8379 119.4 119.2611 121.3389 119.2328 119.1502 121.617 120.6148 119.8084 119.5769 120.0519 119.2165 120.7316 120.7035 118.6068 120.6897 119.9971 118.6154 121.3875 109.3062 118.0119 132.6819 120.3382 118.6613 121.0005 120.3503 118.711 120.9387 109.3869 117.961 132.6521 120.2131 119.2901 120.4968 120.3858 120.8966 118.7176 120.5143 120.8397 118.6459 118.3097 120.571 121.1193 119.7609 119.8347 120.4044 118.8543 118.99 122.1557 120.5253 119.716 119.7587 118.7515 120.4933 120.7552 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 14 14 11 11 11 4 4 3 3 8 8 12 12 6 6 12 12 6 6 8 8 5 5 13 13 5 5 9 9 10 10 11 11 8 8 11 11 8 8 10 10 6 6 24 24 5 5 26 26 6 6 27 27 2 2 4 4 14 14 19 19 14 14 18 18 12 12 28 28 15 15 30 30 15 15 31 31 1 1 18 18 19 19 32 32 2 2 2 2 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 11 11 14 14 4 11 11 14 14 6 6 6 6 8 8 8 8 12 12 12 12 9 9 9 9 13 13 13 13 8 8 8 8 10 10 10 10 11 11 11 11 10 10 10 10 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 3 7 4 15 14 2 7 2 15 9 13 9 13 7 23 7 23 16 26 16 26 10 24 10 24 17 27 17 27 5 23 5 23 9 25 9 25 2 3 2 3 7 25 7 25 17 28 17 28 16 29 16 29 18 19 18 19 20 30 20 30 21 31 21 31 13 29 13 29 1 22 1 22 22 32 22 32 21 33 21 33 20 33 20 33 -0.0018 -179.9921 -0.0183 -179.9965 -0.0328 0.021 -179.9906 0.0318 -179.9944 -0.0026 179.997 179.9995 -0.0008 0.004 -179.9999 -179.9982 -0.002 -0.0009 -179.9969 -179.9987 0.0053 -0.0011 -179.9953 179.9993 0.0051 0.0028 179.9997 -179.9976 -0.0007 -0.0018 -179.9979 179.998 0.0019 -0.0019 179.9976 179.9984 -0.0022 -179.9904 0.0219 0.0093 -179.9783 0.0033 -179.9961 179.9974 -0.0021 0.0007 -179.9959 179.9966 0.0001 -0.003 179.9998 -179.9998 0.003 -0.0337 179.9661 179.9943 -0.006 -179.9954 -0.0026 0.0048 179.9976 179.9946 0.003 -0.0057 -179.9973 0.0013 179.9985 179.9979 -0.0049 179.9899 -0.0001 -0.0028 -179.9928 0.0018 -179.9915 179.9933 0.0 -179.9937 0.004 -0.0038 179.994 0.0029 -179.9949 179.9962 -0.0016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 188 198 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 33 33 33 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= 12561 NPrTT= 64755 LenC2= 10030 LenP2D= 32110. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 4.44D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01383 0.01407 0.01652 0.01681 0.01703 0.01718 0.01731 0.01781 0.01825 0.01826 0.01892 0.01935 0.01939 0.02007 0.02023 0.02053 0.02062 0.02069 0.02086 0.02094 0.02105 0.02110 0.02112 0.02117 0.02124 0.02138 0.02169 0.02215 0.02217 0.02272 0.14816 0.15777 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16010 0.16027 0.17689 0.20604 0.22000 0.22136 0.22305 0.22747 0.23501 0.23621 0.24398 0.24750 0.24880 0.25000 0.25001 0.25001 0.25013 0.25545 0.29997 0.34317 0.34343 0.34599 0.34665 0.34675 0.34760 0.34793 0.34821 0.34849 0.34884 0.35001 0.36950 0.37914 0.38197 0.38662 0.38986 0.39128 0.39682 0.40832 0.41034 0.41475 0.41712 0.41834 0.42294 0.44939 0.45765 0.45993 0.46889 0.47621 0.48550 0.49199 0.49896 0.52068 0.55776 0.57920 RFO step: Lambda=-4.16744333D-07. 1 2 0.00087564 0.00000041 0.00000021 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 3.44669 2.68484 2.68095 2.70410 2.53679 2.53229 2.74204 2.69739 2.71325 2.71233 2.70699 2.65606 2.71838 2.75123 2.07050 2.62998 2.07131 2.06733 2.63804 2.07155 2.64092 2.07188 2.75426 2.68577 2.68779 2.70663 2.06968 2.07003 2.65360 2.06550 2.66017 2.06725 2.66188 2.67598 2.06847 2.06643 1.79439 1.86917 1.86898 2.08113 2.07759 2.12447 2.07312 2.07720 2.13286 2.09510 2.08183 2.10626 2.10705 2.09554 2.08059 2.11449 2.07506 2.09364 2.09550 2.08070 2.10699 1.94445 2.08618 2.25255 2.10545 2.07540 2.10233 2.10601 2.07694 2.10024 1.94778 2.08993 2.24547 2.10593 2.07976 2.09750 2.09931 2.09730 2.08658 2.10081 2.09662 2.08576 2.06804 2.10333 2.11181 2.09009 2.07707 2.11602 2.07123 2.07527 2.13669 2.10782 2.09341 2.08195 2.06623 2.10346 2.11350 -0.00017 3.14135 0.00059 -3.14145 0.00064 -0.00027 3.14140 -0.00077 3.14132 0.00001 -3.14158 3.14159 0.00000 -0.00002 3.14158 3.14159 -0.00001 0.00000 -3.14159 3.14158 -0.00001 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00002 -3.14158 3.14159 0.00000 -0.00001 3.14159 -3.14158 0.00001 -3.14152 -0.00002 0.00006 3.14156 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00024 -3.14132 3.14129 -0.00026 -3.14157 0.00002 -0.00002 3.14158 3.14158 -0.00002 0.00003 -3.14157 0.00000 -3.14159 3.14159 0.00000 -3.14159 0.00000 0.00000 3.14159 -0.00002 3.14158 3.14158 0.00000 -3.14159 0.00000 0.00001 3.14159 0.00000 -3.14158 3.14159 0.00000 -0.00021 0.00016 0.00007 0.00021 -0.00008 -0.00004 -0.00006 0.00008 0.00005 0.00005 0.00006 0.00000 0.00007 0.00004 0.00000 0.00004 0.00001 -0.00001 0.00003 0.00001 0.00002 0.00002 0.00004 0.00003 0.00000 0.00007 0.00001 0.00001 0.00009 0.00001 0.00007 0.00000 0.00010 0.00000 0.00000 0.00003 0.00002 0.00002 0.00000 0.00000 0.00002 -0.00002 0.00002 0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00001 -0.00003 0.00003 0.00000 -0.00002 0.00002 -0.00002 -0.00001 0.00003 -0.00003 0.00000 0.00003 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00000 0.00003 -0.00002 0.00006 -0.00002 -0.00004 -0.00001 0.00002 -0.00001 0.00006 0.00006 -0.00011 0.00000 0.00000 0.00001 0.00006 -0.00004 -0.00002 0.00001 0.00001 -0.00003 -0.00001 -0.00003 0.00002 0.00001 0.00004 0.00002 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 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00037 0.00002 -0.00003 0.00000 -0.00004 -0.00001 -0.00013 0.00007 0.00003 0.00005 0.00006 -0.00009 0.00004 0.00005 0.00000 -0.00004 0.00000 -0.00001 -0.00006 0.00000 -0.00006 0.00000 0.00005 -0.00002 -0.00005 0.00007 0.00000 0.00000 0.00005 -0.00001 0.00003 0.00001 0.00004 -0.00002 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00003 -0.00004 0.00004 0.00001 -0.00004 0.00004 0.00002 -0.00006 -0.00003 -0.00011 0.00014 -0.00003 -0.00003 0.00006 -0.00002 -0.00002 0.00005 0.00001 -0.00019 0.00018 -0.00002 -0.00004 0.00006 -0.00002 -0.00004 0.00007 0.00003 -0.00021 0.00018 -0.00003 0.00001 0.00002 0.00000 0.00005 -0.00005 0.00001 0.00005 -0.00006 0.00001 0.00001 -0.00002 0.00002 0.00007 -0.00008 0.00003 0.00004 -0.00006 -0.00003 -0.00002 0.00005 0.00005 -0.00001 -0.00004 -0.00003 -0.00004 0.00010 0.00002 0.00011 -0.00005 -0.00003 -0.00014 -0.00005 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 0.00001 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 0.00005 0.00005 -0.00004 -0.00004 0.00000 0.00000 0.00000 0.00000 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-0.00005 0.00001 -0.00009 -0.00002 0.00008 -0.00006 0.00007 0.00003 -0.00010 0.00003 0.00005 -0.00008 0.00000 -0.00025 0.00025 -0.00001 -0.00012 0.00013 -0.00007 -0.00010 0.00017 0.00001 -0.00023 0.00021 -0.00005 -0.00010 0.00016 -0.00005 -0.00012 0.00017 0.00011 -0.00023 0.00012 0.00002 -0.00003 0.00001 -0.00002 0.00020 -0.00018 0.00001 0.00018 -0.00019 0.00022 -0.00004 -0.00019 -0.00005 0.00018 -0.00014 0.00019 0.00021 -0.00040 -0.00005 -0.00004 0.00008 0.00026 -0.00016 -0.00010 0.00060 0.00074 -0.00177 -0.00047 -0.00176 0.00068 0.00052 0.00222 0.00078 -0.00001 -0.00002 0.00001 0.00001 0.00004 0.00004 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00005 -0.00004 -0.00001 0.00000 0.00002 0.00002 -0.00002 -0.00002 -0.00019 -0.00002 -0.00016 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00078 -0.00087 0.00076 0.00067 -0.00004 -0.00005 0.00005 0.00005 0.00002 0.00004 -0.00008 -0.00005 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00005 0.00003 0.00003 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00003 0.00002 -0.00001 3.44583 2.68521 2.68104 2.70466 2.53656 2.53217 2.74179 2.69759 2.71336 2.71245 2.70715 2.65596 2.71853 2.75136 2.07049 2.63000 2.07132 2.06731 2.63803 2.07157 2.64088 2.07191 2.75439 2.68580 2.68772 2.70681 2.06970 2.07005 2.65376 2.06550 2.66030 2.06726 2.66204 2.67595 2.06846 2.06649 1.79434 1.86919 1.86889 2.08111 2.07767 2.12441 2.07319 2.07723 2.13276 2.09512 2.08189 2.10617 2.10705 2.09529 2.08085 2.11447 2.07494 2.09377 2.09543 2.08060 2.10715 1.94446 2.08596 2.25277 2.10540 2.07530 2.10249 2.10595 2.07682 2.10041 1.94789 2.08970 2.24559 2.10595 2.07973 2.09751 2.09930 2.09749 2.08640 2.10082 2.09679 2.08557 2.06826 2.10329 2.11163 2.09005 2.07725 2.11588 2.07142 2.07548 2.13628 2.10778 2.09338 2.08203 2.06649 2.10329 2.11341 0.00043 -3.14110 -0.00117 3.14126 -0.00113 0.00040 -3.14126 0.00145 -3.14109 0.00000 3.14158 -3.14158 0.00000 0.00002 -3.14157 -3.14158 0.00000 0.00000 3.14159 -3.14158 0.00001 -0.00001 3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 -0.00001 -0.00003 3.14157 3.14158 -0.00001 0.00001 -3.14158 3.14159 -0.00001 3.14147 -0.00004 -0.00010 3.14157 0.00001 -3.14158 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 -0.00054 3.14099 -3.14113 0.00041 3.14157 -0.00003 0.00003 -3.14156 -3.14158 0.00002 -0.00005 3.14156 0.00000 -3.14159 -3.14159 0.00000 3.14159 0.00000 0.00000 -3.14159 0.00003 -3.14157 -3.14158 0.00000 3.14158 0.00001 -0.00001 -3.14159 0.00000 3.14158 -3.14158 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000213 0.000037 0.003377 0.000876 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.573177e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 3 3 4 5 5 5 6 6 7 7 7 8 9 9 10 12 12 13 13 14 15 15 16 16 17 18 18 19 19 20 21 21 22 20 11 14 4 11 14 6 8 12 9 13 8 10 11 23 10 24 25 16 26 17 27 15 18 19 17 28 29 20 30 21 31 22 22 32 33 1.8239 1.4208 1.4187 1.4309 1.3424 1.34 1.451 1.4274 1.4358 1.4353 1.4325 1.4055 1.4385 1.4559 1.0957 1.3917 1.0961 1.094 1.396 1.0962 1.3975 1.0964 1.4575 1.4212 1.4223 1.4323 1.0952 1.0954 1.4042 1.093 1.4077 1.0939 1.4086 1.4161 1.0946 1.0935 -DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 11 4 3 6 6 8 5 5 9 8 8 10 5 5 7 6 6 10 7 7 9 2 2 3 5 5 16 6 6 17 2 2 4 14 14 18 12 12 17 13 13 16 15 15 20 15 15 21 1 1 18 19 19 22 20 20 21 2 3 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 14 11 14 8 12 12 9 13 13 10 11 11 7 23 23 10 24 24 9 25 25 3 7 7 16 26 26 17 27 27 4 15 15 18 19 19 17 28 28 16 29 29 20 30 30 21 31 31 18 22 22 22 32 32 21 33 33 102.8108 107.0957 107.0848 119.2398 119.0369 121.7233 118.7809 119.0149 122.2041 120.0401 119.2803 120.6796 120.725 120.0657 119.2093 121.1511 118.8921 119.9568 120.063 119.2155 120.7215 111.4089 119.5294 129.0617 120.6334 118.9117 120.4549 120.6654 119.0 120.3347 111.5998 119.7442 128.656 120.6609 119.1613 120.1777 120.2819 120.1662 119.552 120.3675 120.1272 119.5052 118.49 120.5119 120.9981 119.7536 119.0073 121.2391 118.6725 118.9043 122.4231 120.7694 119.9437 119.2869 118.3862 120.5191 121.0947 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 14 14 11 11 11 4 4 3 3 8 8 12 12 6 6 12 12 6 6 8 8 5 5 13 13 5 5 9 9 10 10 11 11 8 8 11 11 8 8 10 10 6 6 24 24 5 5 26 26 6 6 27 27 2 2 4 4 14 14 19 19 14 14 18 18 12 12 28 28 15 15 30 30 15 15 31 31 1 1 18 18 19 19 32 2 2 2 2 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 11 11 14 14 4 11 11 14 14 6 6 6 6 8 8 8 8 12 12 12 12 9 9 9 9 13 13 13 13 8 8 8 8 10 10 10 10 11 11 11 11 10 10 10 10 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 3 7 4 15 14 2 7 2 15 9 13 9 13 7 23 7 23 16 26 16 26 10 24 10 24 17 27 17 27 5 23 5 23 9 25 9 25 2 3 2 3 7 25 7 25 17 28 17 28 16 29 16 29 18 19 18 19 20 30 20 30 21 31 21 31 13 29 13 29 1 22 1 22 22 32 22 32 21 33 21 33 20 33 20 -0.0098 -180.0141 0.034 180.0083 0.0365 -0.0157 -180.0108 -0.0443 -180.0157 0.0005 180.0006 -180.0002 -0.0001 -0.0011 -180.001 -180.0004 -0.0003 0.0001 180.0003 -180.0006 -0.0004 0.0002 179.9998 180.0001 -0.0003 0.0 -179.9999 180.0001 0.0002 0.001 180.0009 180.0 -0.0001 -0.0003 -180.0002 180.0007 0.0008 180.0042 -0.001 0.0032 179.998 -0.0003 -180.0003 180.0001 0.0 0.0 180.0 -180.0003 -0.0002 0.0001 -180.0 180.0 -0.0001 0.0135 180.0156 -180.0171 -0.015 180.0011 0.0012 -0.001 -180.0009 -180.0005 -0.001 0.0016 180.0011 0.0 -180.0 -180.0001 -0.0001 180.0003 0.0 0.0001 -180.0001 -0.0011 -180.0007 -180.0006 -0.0002 180.0002 -0.0003 0.0004 -180.0 0.0001 180.0006 -180.0003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 295.6583999999998 AuxInfo=1/0/N:17,16,21,13,12,19,22,9,10,8,18,6,5,15,7,20,14,11,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.2/rA:33ClON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;;s5;;s5s7;s6;s7s9;s2s3s7;s5;s6;s2s4;s14;s12;s13s16;s15;s15;s1s18;s19;s20s21;s8;s9;s10;s12;s13;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.287580 0.000000 7.273338 2.249988 0.000000 6.465874 2.250158 1.353346 0.000000 9.760562 4.889121 4.483422 5.766811 0.000000 9.429408 5.080285 5.279816 6.435875 1.420210 0.000000 7.476068 2.455426 2.562108 3.628493 2.433832 2.817268 0.000000 8.848094 3.719340 3.057542 4.354509 1.427900 2.459049 1.381585 0.000000 8.097466 4.191852 4.975393 5.926594 2.460727 1.432274 2.426834 2.820642 0.000000 7.034281 2.821948 3.797439 4.627082 2.825995 2.435533 1.432144 2.444401 1.369933 0.000000 6.700170 1.412768 1.345289 2.194901 3.764249 4.268755 1.451539 2.451436 3.745073 2.492021 0.000000 11.166757 6.182679 5.413501 6.755265 1.432107 2.460940 3.749364 2.493378 3.767857 4.257888 4.944792 0.000000 10.587265 6.480922 6.687718 7.862942 2.458584 1.430996 4.248092 3.763132 2.499619 3.748166 5.699622 2.817251 0.000000 5.166816 1.413755 2.193006 1.343096 5.980270 6.360863 3.597798 4.667673 5.572865 4.205906 2.221590 7.158888 7.782292 0.000000 3.989331 2.457158 3.628411 2.561482 7.304269 7.534800 4.878923 6.047056 6.579208 5.220917 3.599017 8.539379 8.927772 1.453336 0.000000 12.103443 7.321842 6.741865 8.071994 2.432747 2.819833 4.866576 3.741904 4.251918 5.076487 6.169239 1.372009 2.430306 8.390685 9.732538 0.000000 11.836165 7.450535 7.297225 8.564084 2.816855 2.432370 5.068987 4.244642 3.747997 4.867885 6.489815 2.428301 1.372528 8.666441 9.906728 1.426354 0.000000 2.689778 2.823734 4.616076 3.778885 7.635562 7.603975 5.225250 6.534746 6.455105 5.178929 4.204169 8.974210 8.920760 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6.238393 5.343311 6.767836 1.435792 2.487851 3.783552 2.500845 3.791634 4.290513 4.969843 0.000000 10.968491 6.571111 6.661970 7.928443 2.484720 1.432477 4.287068 3.784719 2.510689 3.780694 5.742862 2.842728 0.000000 5.283725 1.418696 2.229343 1.340029 6.004697 6.425130 3.611092 4.677421 5.654233 4.268486 2.219259 7.172951 7.851479 0.000000 4.106650 2.487712 3.662413 2.521889 7.366999 7.652300 4.924879 6.083334 6.724768 5.338662 3.614285 8.584111 9.057079 1.457493 0.000000 12.439191 7.407771 6.698943 8.114358 2.460265 2.852197 4.922565 3.772290 4.287122 5.128066 6.219361 1.395992 2.455265 8.437723 9.818256 0.000000 12.220442 7.551183 7.269785 8.627554 2.849828 2.459079 5.126050 4.277042 3.782710 4.921494 6.546025 2.452900 1.397513 8.736691 10.029987 1.432288 0.000000 2.785000 2.886138 4.686204 3.776848 7.786595 7.809556 5.334349 6.646014 6.685072 5.367404 4.264518 9.111676 9.147174 2.501388 1.421249 10.240777 10.256644 0.000000 4.629961 3.777221 4.378204 2.993983 8.475631 8.898769 6.094523 7.122188 8.057187 6.665593 4.690176 9.600405 10.320592 2.483448 1.422318 10.893255 11.220087 2.464803 0.000000 1.823912 4.289793 5.996249 4.946566 9.183752 9.162099 6.735489 8.050175 7.988340 6.706071 5.659418 10.514755 10.474787 3.771353 2.428118 11.634833 11.616612 1.404224 2.806051 0.000000 4.106293 4.935267 5.773077 4.400232 9.773360 10.099645 7.351696 8.449734 9.157449 7.776502 5.991790 10.941678 11.504796 3.773539 2.447830 12.211022 12.469033 2.835365 1.407700 2.426111 0.000000 2.791851 5.160074 6.480196 5.228520 10.107085 10.234280 7.645351 8.876110 9.143828 7.811179 6.416785 11.373441 11.591301 4.295409 2.838051 12.567179 12.667045 2.465174 2.454884 1.408604 1.416070 0.000000 9.518018 4.085534 2.662550 4.092343 2.192026 3.480402 2.163100 1.095659 3.934852 3.453185 2.670729 2.744892 4.672568 4.701406 6.156087 4.134372 4.928913 6.929004 7.019295 8.317068 8.399672 8.992766 0.000000 8.470679 4.927763 5.928109 6.854661 3.474703 2.186719 3.448233 3.935418 1.096088 2.159111 4.671465 4.670341 2.739964 6.340732 7.262249 4.926945 4.130914 7.017105 8.645725 8.233268 9.645102 9.478033 5.030937 0.000000 6.319545 2.525787 4.073331 4.667684 3.948808 3.457797 2.191422 3.446315 2.165481 1.093986 2.731545 5.384428 4.672985 3.940581 4.769659 6.199112 5.900965 4.558773 6.163508 5.833664 7.147481 7.023865 4.344204 2.497947 0.000000 11.806079 6.445904 5.170006 6.595398 2.187480 3.477678 4.128050 2.728220 4.668016 4.928271 5.078386 1.096217 3.938941 7.196464 8.644584 2.168362 3.451072 9.328940 9.533532 10.729892 10.912817 11.474593 2.514242 5.623971 6.003112 0.000000 10.977886 7.010786 7.403641 8.588776 3.475708 2.185614 4.926509 4.664653 2.740884 4.126846 6.363995 3.939121 1.096394 8.361031 9.464674 3.452363 2.168599 9.394293 10.787987 10.664501 11.898324 11.858467 5.627617 2.512530 4.837638 5.035335 0.000000 13.487796 8.375830 7.482204 8.911385 3.454555 3.947328 5.900305 4.661923 5.382331 6.199279 7.130767 2.164466 3.440364 9.336947 10.744312 1.095226 2.190514 11.234055 11.763500 12.633732 13.106140 13.524105 4.841968 6.004277 7.277313 2.501983 4.348550 0.000000 13.132942 8.597980 8.365118 9.720601 3.945160 3.452809 6.197179 5.372428 4.672737 5.898777 7.626799 3.438044 2.165572 9.807812 11.082499 2.190157 1.095410 11.259933 12.290958 12.604822 13.526000 13.687060 6.006496 4.838354 6.829255 4.347693 2.501057 2.511960 0.000000 2.918636 2.542584 4.680597 4.077039 7.178008 7.036536 4.787180 6.165318 5.823597 4.574100 3.959919 8.557359 8.321004 2.737297 2.189075 9.600875 9.495541 1.093014 3.457822 2.178861 3.928374 3.454124 6.607902 6.056186 3.662259 8.889777 8.487132 10.630254 10.463525 0.000000 5.723755 4.094965 4.089480 2.660215 8.419105 9.013057 6.160619 7.015287 8.324074 6.943804 4.707601 9.427500 10.445473 2.681674 2.174557 10.769127 11.232347 3.448164 1.093940 3.899852 2.185310 3.452319 6.745651 9.021627 6.599934 9.237527 11.011019 11.571381 12.320015 4.352347 0.000000 4.964292 5.905638 6.486575 5.067294 10.647262 11.054478 8.263297 9.288771 10.165044 8.777311 6.862222 11.759334 12.471086 4.653343 3.441206 13.060851 13.389342 3.929939 2.172087 3.418173 1.094587 2.172523 9.145377 10.689788 8.192387 11.656329 12.904080 13.920302 14.457797 5.022942 2.521424 0.000000 2.919846 6.226392 7.570881 6.304528 11.173188 11.257706 8.710892 9.957210 10.128702 8.817992 7.502331 12.452055 12.597477 5.388901 3.931503 13.633357 13.700488 3.450601 3.449678 2.178155 2.190996 1.093509 10.085581 10.406115 7.986525 12.565114 12.823351 14.598886 14.709229 4.350043 4.364021 2.516338 0.000000 0.7135991 0.0927347 0.0820694 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= 235 235 235 236 236 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 12561 NPrTT= 64755 LenC2= 9980 LenP2D= 31781. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 4.65D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 230 230 230 230 230 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1335.74930314100 -1335.78490932472 -0.035606183724 -1335.96633795918 -0.181428634459 -1335.93312465932 0.033213299856 -1336.02531740879 -0.092192749462 -1336.03507305731 -0.009755648525 -1336.03702782976 -0.001954772448 -1336.03713816935 -0.000110339596 -1336.03715315037 -0.000014981015 -1336.03724109736 -0.000087946991 -1336.03724051717 0.000000580192 -1336.03724131196 -0.000000794787 -1336.03724145109 -0.000000139130 -1336.03724148085 -0.000000029762 -1336.03724148196 -0.000000001115 -1336.03724148205 -0.000000000082 -1336.03724148206 -0.000000000013 -1336.03724148 17 1.331401043259e+03 -6.375794654389e+03 2.085869785129e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326616. IVT= 209116 IEndB= 209116 NGot= 939524096 MDV= 447103981 LenX= 447103981 LenY= 447041040 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.77723692e-01 8.16226935e-01 -5.58841429e-04 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 17 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.007535176 0.045444539 -0.000001179 -0.000857348 0.006977721 0.000017305 0.048703531 -0.003462219 -0.000044311 -0.048433371 -0.007079624 0.000059692 -0.002965333 -0.017298699 0.000012353 0.002490382 0.017370960 -0.000000605 -0.016240088 -0.001799595 0.000004490 0.016265223 -0.009085434 -0.000004614 0.012837235 0.006182112 -0.000009340 -0.014816184 -0.001178246 0.000000188 -0.004821638 0.004158178 0.000023593 -0.014264182 -0.007910502 -0.000001908 -0.014861329 0.008679412 -0.000007050 0.004821848 0.005603412 -0.000061905 0.011581535 -0.009959670 -0.000005083 0.016281198 0.003968708 -0.000006311 0.016504028 -0.006196539 0.000006533 0.004953762 0.004105636 0.000005385 -0.002219388 -0.013085609 0.000012086 0.005079767 -0.024125569 0.000005588 -0.005130666 -0.009223009 0.000002552 -0.008725917 0.002018783 -0.000004934 -0.001748749 -0.000609332 0.000001345 -0.000156286 0.003865558 0.000002033 -0.000763947 0.001373298 0.000000875 -0.000038178 -0.004104860 0.000003351 0.000496626 0.004728729 -0.000000145 0.002870503 -0.002925663 0.000002695 0.003098017 0.002520182 -0.000002053 -0.000063223 0.000504673 -0.000002428 0.001446421 0.000255637 -0.000002781 -0.001970462 -0.001195085 -0.000004106 -0.001818613 0.001482118 -0.000001312 0.048703531 0.010641549 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1336.04931027073 -1336.04932478860 -0.000014517867 -1336.04932415804 0.000000630556 -1336.04932495220 -0.000000794154 -1336.04932497065 -0.000000018450 -1336.04932497390 -0.000000003251 -1336.04932497479 -0.000000000895 -1336.04932497486 -0.000000000066 -1336.04932497487 -0.000000000007 -1336.04932497 9 1.330489626681e+03 -6.334609459185e+03 2.065858357554e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326616. IVT= 209116 IEndB= 209116 NGot= 939524096 MDV= 447103981 LenX= 447103981 LenY= 447041040 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= 31375 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V -100.712950 -18.861129 -14.044663 -14.042401 -10.013259 -10.012324 -9.983412 -9.956899 -9.946335 -9.939074 -9.937297 -9.934188 -9.933327 -9.932906 -9.930999 -9.925986 -9.925812 -9.923222 -9.922042 -9.920750 -9.920398 -9.920306 -9.191950 -7.017775 -7.003962 -7.003591 -1.072262 -0.913902 -0.829775 -0.816541 -0.799114 -0.774887 -0.757622 -0.720733 -0.712574 -0.696080 -0.684740 -0.668817 -0.623265 -0.611520 -0.576285 -0.573783 -0.554846 -0.545748 -0.539540 -0.494422 -0.485161 -0.475357 -0.462039 -0.448372 -0.446911 -0.436268 -0.423892 -0.414830 -0.410952 -0.399713 -0.391238 -0.389061 -0.385734 -0.378286 -0.372550 -0.364094 -0.347602 -0.344810 -0.335768 -0.326752 -0.317653 -0.312568 -0.306110 -0.305059 -0.283703 -0.279531 -0.274875 -0.270765 -0.250392 -0.238143 -0.236816 -0.224755 -0.206559 -0.109700 -0.089273 -0.069648 -0.061829 -0.031273 -0.025971 -0.016021 -0.003931 0.052407 0.053356 0.061627 0.086391 0.094830 0.099247 0.104579 0.108382 0.118049 0.120238 0.122111 0.127691 0.132824 0.143186 0.146197 0.164176 0.166295 0.180326 0.183542 0.192724 0.199318 0.206762 0.213832 0.218599 0.229263 0.235095 0.236583 0.243445 0.250918 0.251298 0.260289 0.265375 0.268329 0.273256 0.289900 0.291737 0.298889 0.308464 0.316215 0.322887 0.327828 0.329029 0.336544 0.340425 0.341077 0.344077 0.349056 0.352217 0.357820 0.359709 0.361623 0.369397 0.373274 0.375380 0.379602 0.384130 0.388589 0.393443 0.393871 0.404575 0.405487 0.409063 0.411559 0.420305 0.434665 0.435251 0.443364 0.455737 0.465586 0.473229 0.479183 0.488423 0.491221 0.509108 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74384 1.22402 0.97467 1.01025 1.08881 0.93022 1.80239 1.78259 1.80249 0.22727 0.22886 0.22786 0.91943 0.66694 0.91425 0.95052 0.58106 0.98012 1.13244 0.85916 0.95851 0.90882 0.99499 1.19312 1.22083 0.17415 0.36767 0.45740 1.16009 0.82988 0.91371 0.82268 0.88095 1.05484 0.88006 0.08677 0.20432 0.29092 1.16010 0.82988 0.91393 0.82382 0.86104 1.08131 0.87259 0.06198 0.23171 0.28925 1.17435 0.81380 0.75383 0.45450 0.92646 0.91251 0.77025 -0.08512 -0.30962 0.21210 1.17437 0.81384 0.75709 0.44549 0.92709 0.91196 0.76319 -0.07025 -0.31201 0.20558 1.17429 0.81387 0.75010 0.46299 0.89293 0.92630 0.80971 -0.11919 -0.26443 0.22459 1.17436 0.81387 0.74992 0.61468 0.91562 0.95685 0.74098 0.14706 0.21292 0.22224 1.17437 0.81398 0.75155 0.56011 0.91915 0.94037 0.75507 0.06937 0.17757 0.24602 1.17436 0.81399 0.74906 0.57646 0.95174 0.90653 0.75691 0.13445 0.08513 0.23923 1.17451 0.81369 0.79403 0.33324 0.85052 0.82936 0.83172 -0.06143 0.12362 0.21426 1.17439 0.81400 0.75421 0.55411 0.91802 0.94061 0.75123 0.07020 0.19015 0.24414 1.17438 0.81401 0.75315 0.55021 0.91428 0.94159 0.75691 0.06259 0.19161 0.24859 1.17449 0.81375 0.79375 0.31619 0.87266 0.80564 0.84049 -0.07902 0.12766 0.21407 1.17431 0.81387 0.75348 0.46779 0.89092 0.92753 0.80263 -0.10438 -0.27097 0.22266 1.17441 0.81414 0.75499 0.53360 0.93842 0.91571 0.75003 0.09774 0.01700 0.24399 1.17442 0.81413 0.75585 0.53603 0.94240 0.91298 0.74526 0.12096 -0.00920 0.24240 1.17434 0.81396 0.74912 0.56598 0.92808 0.92513 0.77018 0.06467 0.12499 0.22055 1.17437 0.81402 0.75360 0.56190 0.91124 0.95328 0.74784 0.04593 0.17885 0.21919 1.17450 0.81395 0.74916 0.65034 0.94891 0.76162 0.82328 -0.04134 -0.04583 0.25079 1.17441 0.81413 0.75602 0.52873 0.93624 0.91974 0.74983 0.05797 0.02562 0.24127 1.17440 0.81409 0.75582 0.52880 0.94033 0.90778 0.76140 0.13166 -0.00954 0.22566 0.51045 0.20844 0.51492 0.24318 0.51344 0.22965 0.51502 0.23806 0.51536 0.24226 0.51540 0.25120 0.51550 0.25220 0.50854 0.21093 0.51008 0.21004 0.51406 0.24483 0.51072 0.22712 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Cl O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H -0.055585 -0.267097 -0.124232 -0.125600 0.376943 0.383663 0.328832 -0.548490 -0.407579 -0.387850 0.096486 -0.411051 -0.407319 0.120325 0.322162 -0.240031 -0.235237 -0.337012 -0.360234 -0.085366 -0.203961 -0.230385 0.281114 0.241900 0.256908 0.246917 0.242388 0.233397 0.232300 0.280530 0.279880 0.241119 0.262166 0.00000 5.73610178e-01 6.26615421e-01 -3.34455454e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4580 1.5927 -0.0009 2.1593 -98.1633 -134.9862 -139.6406 8.9568 -0.0022 0.0027 26.1001 -10.7228 -15.3772 8.9568 -0.0022 0.0027 140.3075 -46.2980 -0.0295 92.7489 -85.1823 -0.0130 29.9811 -27.2380 -0.0187 -0.0088 -12008.5688 -1984.2994 -150.6943 749.1247 -0.2883 443.6667 0.2511 -0.1384 0.2343 -2598.8382 -2633.7818 -373.0611 0.0478 -0.0619 110.0797 0 -1336.049325 6.937E-9 7.854E-5 19.4047827,-7.9721749,-11.4326079,6.6591599,-0.0016686,0.0020286 C01 [X(C18H11Cl1N2O1)] 0.5736102 0.6266154 -0.0003345 @ 0.000041965 -0.000209741 0.000000155 -0.000083267 0.000120467 -0.000044412 0.000205527 0.000106381 0.000052559 -0.000215640 0.000018388 -0.000083586 0.000059674 0.000119657 -0.000001960 -0.000033993 -0.000126123 -0.000000030 0.000033820 -0.000050748 -0.000002791 -0.000106843 -0.000014152 0.000002477 -0.000017764 0.000033220 0.000000764 -0.000029253 0.000084992 0.000000215 0.000118544 -0.000193125 -0.000005619 0.000022504 -0.000032975 -0.000000225 0.000053540 0.000038521 0.000000297 -0.000024059 -0.000106341 0.000078683 0.000000464 0.000009995 0.000008055 -0.000001389 -0.000065961 0.000000161 -0.000002854 0.000077568 -0.000000057 0.000014537 -0.000114631 -0.000001750 0.000096523 -0.000028588 -0.000004105 -0.000093076 0.000458729 -0.000000593 -0.000104639 0.000011901 0.000001307 0.000050478 -0.000153214 0.000000473 0.000030905 0.000000198 0.000000866 0.000015707 0.000013139 -0.000000082 -0.000007139 -0.000018354 -0.000000229 -0.000016460 -0.000006243 0.000000112 -0.000020395 0.000022157 -0.000000013 0.000027321 0.000019557 0.000000034 0.000022563 -0.000009796 -0.000000043 -0.000004475 0.000009209 0.000000028 -0.000014295 -0.000011166 -0.000000441 0.000004150 -0.000010976 0.000000229 -0.000022682 0.000008056 -0.000000482 295.6583999999998 AuxInfo=1/0/N:17,16,21,13,12,19,22,9,10,8,18,6,5,15,7,20,14,11,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.2/rA:33ClON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;;s5;;s5s7;s6;s7s9;s2s3s7;s5;s6;s2s4;s14;s12;s13s16;s15;s15;s1s18;s19;s20s21;s8;s9;s10;s12;s13;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000259768 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C18H11ClN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 295.6583999999998 0 1 AuxInfo=1/0/N:17,16,21,13,12,19,22,9,10,8,18,6,5,15,7,20,14,11,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.2/rA:33ClON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;;s5;;s5s7;s6;s7s9;s2s3s7;s5;s6;s2s4;s14;s12;s13s16;s15;s15;s1s18;s19;s20s21;s8;s9;s10;s12;s13;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2439.inp" -scrdir="/scratch/" chk=000259768-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 000259768 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 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000522 0.000094 0.019974 0.005220 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.055311e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1602.2121712548 250 584 250 79 79 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 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 295.6583999999998 AuxInfo=1/0/N:17,16,21,13,12,19,22,9,10,8,18,6,5,15,7,20,14,11,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.2/rA:33ClON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;;s5;;s5s7;s6;s7s9;s2s3s7;s5;s6;s2s4;s14;s12;s13s16;s15;s15;s1s18;s19;s20s21;s8;s9;s10;s12;s13;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.436497 0.000000 7.438652 2.283196 0.000000 6.557895 2.282113 1.430948 0.000000 10.047958 4.947514 4.421635 5.792642 0.000000 9.773941 5.164595 5.258174 6.502438 1.451027 0.000000 7.693565 2.485383 2.526821 3.664142 2.462321 2.854871 0.000000 9.079714 3.761389 2.994870 4.375759 1.427396 2.483214 1.405529 0.000000 8.460763 4.281778 4.972951 6.008717 2.484153 1.435302 2.451937 2.839332 0.000000 7.335157 2.890112 3.796334 4.698610 2.854993 2.462445 1.438503 2.463556 1.391723 0.000000 6.857123 1.420759 1.342410 2.231379 3.786710 4.310746 1.455886 2.469155 3.784299 2.515168 0.000000 11.446066 6.238394 5.343311 6.767836 1.435792 2.487851 3.783553 2.500845 3.791634 4.290514 4.969844 0.000000 10.968491 6.571111 6.661970 7.928443 2.484719 1.432476 4.287068 3.784718 2.510689 3.780694 5.742862 2.842728 0.000000 5.283726 1.418696 2.229344 1.340028 6.004697 6.425130 3.611092 4.677421 5.654232 4.268485 2.219259 7.172951 7.851478 0.000000 4.106651 2.487712 3.662413 2.521889 7.367000 7.652301 4.924880 6.083335 6.724768 5.338662 3.614285 8.584112 9.057079 1.457493 0.000000 12.439191 7.407772 6.698943 8.114358 2.460265 2.852197 4.922565 3.772290 4.287121 5.128066 6.219361 1.395992 2.455265 8.437723 9.818257 0.000000 12.220442 7.551183 7.269784 8.627553 2.849827 2.459078 5.126050 4.277041 3.782710 4.921494 6.546025 2.452899 1.397513 8.736691 10.029987 1.432287 0.000000 2.785000 2.886137 4.686205 3.776848 7.786595 7.809557 5.334349 6.646014 6.685072 5.367404 4.264519 9.111676 9.147174 2.501388 1.421249 10.240777 10.256644 0.000000 4.629962 3.777221 4.378204 2.993982 8.475630 8.898769 6.094523 7.122188 8.057186 6.665593 4.690175 9.600405 10.320591 2.483447 1.422317 10.893254 11.220086 2.464802 0.000000 1.823912 4.289793 5.996250 4.946567 9.183752 9.162100 6.735489 8.050176 7.988340 6.706071 5.659419 10.514756 10.474787 3.771354 2.428119 11.634833 11.616612 1.404224 2.806051 0.000000 4.106292 4.935267 5.773077 4.400232 9.773360 10.099645 7.351696 8.449735 9.157448 7.776502 5.991790 10.941678 11.504796 3.773539 2.447829 12.211022 12.469033 2.835364 1.407700 2.426110 0.000000 2.791851 5.160073 6.480196 5.228520 10.107085 10.234280 7.645350 8.876110 9.143828 7.811179 6.416785 11.373441 11.591300 4.295409 2.838051 12.567178 12.667045 2.465174 2.454884 1.408604 1.416069 0.000000 9.518018 4.085535 2.662550 4.092342 2.192026 3.480403 2.163101 1.095660 3.934852 3.453186 2.670729 2.744893 4.672568 4.701405 6.156087 4.134373 4.928913 6.929004 7.019294 8.317069 8.399672 8.992766 0.000000 8.470679 4.927764 5.928109 6.854661 3.474704 2.186719 3.448233 3.935418 1.096089 2.159111 4.671466 4.670342 2.739964 6.340732 7.262250 4.926945 4.130914 7.017106 8.645725 8.233268 9.645102 9.478034 5.030937 0.000000 6.319545 2.525787 4.073331 4.667684 3.948808 3.457797 2.191423 3.446315 2.165481 1.093986 2.731546 5.384428 4.672984 3.940581 4.769660 6.199112 5.900965 4.558774 6.163508 5.833664 7.147480 7.023865 4.344204 2.497947 0.000000 11.806079 6.445904 5.170006 6.595397 2.187479 3.477678 4.128050 2.728220 4.668015 4.928270 5.078386 1.096217 3.938941 7.196463 8.644584 2.168362 3.451071 9.328939 9.533531 10.729892 10.912816 11.474593 2.514242 5.623971 6.003111 0.000000 10.977887 7.010787 7.403642 8.588776 3.475708 2.185615 4.926510 4.664653 2.740885 4.126846 6.363995 3.939121 1.096394 8.361031 9.464675 3.452362 2.168599 9.394294 10.787987 10.664502 11.898324 11.858467 5.627617 2.512530 4.837638 5.035335 0.000000 13.487797 8.375830 7.482203 8.911385 3.454555 3.947328 5.900305 4.661922 5.382331 6.199279 7.130767 2.164466 3.440364 9.336946 10.744313 1.095226 2.190514 11.234055 11.763500 12.633732 13.106139 13.524104 4.841968 6.004277 7.277313 2.501983 4.348550 0.000000 13.132942 8.597981 8.365118 9.720601 3.945160 3.452808 6.197179 5.372427 4.672737 5.898777 7.626799 3.438044 2.165572 9.807812 11.082499 2.190157 1.095411 11.259933 12.290958 12.604823 13.526000 13.687060 6.006496 4.838354 6.829255 4.347694 2.501057 2.511960 0.000000 2.918636 2.542584 4.680598 4.077039 7.178009 7.036536 4.787180 6.165318 5.823597 4.574100 3.959919 8.557360 8.321004 2.737298 2.189076 9.600875 9.495541 1.093015 3.457822 2.178861 3.928374 3.454124 6.607903 6.056186 3.662259 8.889777 8.487133 10.630254 10.463525 0.000000 5.723755 4.094964 4.089480 2.660216 8.419105 9.013057 6.160619 7.015288 8.324073 6.943804 4.707601 9.427500 10.445473 2.681674 2.174556 10.769128 11.232347 3.448163 1.093939 3.899852 2.185309 3.452318 6.745651 9.021627 6.599934 9.237527 11.011020 11.571381 12.320015 4.352347 0.000000 4.964292 5.905637 6.486575 5.067293 10.647262 11.054479 8.263297 9.288771 10.165043 8.777311 6.862221 11.759334 12.471085 4.653343 3.441205 13.060851 13.389342 3.929939 2.172088 3.418174 1.094587 2.172523 9.145377 10.689789 8.192387 11.656328 12.904081 13.920301 14.457797 5.022942 2.521423 0.000000 2.919846 6.226392 7.570882 6.304528 11.173189 11.257707 8.710892 9.957211 10.128702 8.817992 7.502332 12.452056 12.597478 5.388902 3.931503 13.633358 13.700488 3.450601 3.449679 2.178155 2.190996 1.093510 10.085581 10.406116 7.986526 12.565114 12.823352 14.598886 14.709229 4.350043 4.364021 2.516338 0.000000 C18H11ClN2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 295.6583999999998 AuxInfo=1/0/N:17,16,21,13,12,19,22,9,10,8,18,6,5,15,7,20,14,11,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.2/rA:33ClON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;;s5;;s5s7;s6;s7s9;s2s3s7;s5;s6;s2s4;s14;s12;s13s16;s15;s15;s1s18;s19;s20s21;s8;s9;s10;s12;s13;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7135991 0.0927347 0.0820694 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= 12561 NPrTT= 64755 LenC2= 9980 LenP2D= 31781. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 4.65D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 230 230 230 230 230 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1335.78566121116 -1335.81250709486 -0.026845883699 -1335.97695479334 -0.164447698481 -1335.95388103508 0.023073758257 -1336.03390473983 -0.080023704747 -1336.04746043421 -0.013555694378 -1336.04930355459 -0.001843120379 -1336.04940488271 -0.000101328121 -1336.04942293017 -0.000018047467 -1336.04935106472 0.000071865458 -1336.04935083772 0.000000226994 -1336.04935134844 -0.000000510718 -1336.04935152400 -0.000000175565 -1336.04935154418 -0.000000020175 -1336.04935154503 -0.000000000854 -1336.04935154517 -0.000000000135 -1336.04935154522 -0.000000000050 -1336.04935154520 0.000000000015 -1336.04935155 18 1.330489586071e+03 -6.334609642618e+03 2.065858533746e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=500327024. IVT= 209524 IEndB= 209524 NGot= 939524096 MDV= 447103573 LenX= 447103573 LenY= 447040632 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523512 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=500127605. 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.35D-14 1.00D-09 XBig12= 1.45D+03 2.65D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.35D-14 1.00D-09 XBig12= 2.15D+02 3.07D+00. 99 vectors produced by pass 2 Test12= 1.35D-14 1.00D-09 XBig12= 1.37D+00 1.75D-01. 99 vectors produced by pass 3 Test12= 1.35D-14 1.00D-09 XBig12= 1.41D-03 2.74D-03. 91 vectors produced by pass 4 Test12= 1.35D-14 1.00D-09 XBig12= 2.87D-07 4.63D-05. 23 vectors produced by pass 5 Test12= 1.35D-14 1.00D-09 XBig12= 2.66D-11 4.53D-07. 3 vectors produced by pass 6 Test12= 1.35D-14 1.00D-09 XBig12= 3.78D-15 8.22D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 513 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 264.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 478.552 -8.560 233.134 -0.009 -0.008 81.676 839.962 -0.670 541.768 -0.024 -0.024 123.404 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2552.800S 2018-02-20T17:16:07.000+01:00 -100.71293 -18.86113 -14.04466 -14.04240 -10.01326 -10.01232 -9.98341 -9.95690 -9.94634 -9.93907 -9.93730 -9.93419 -9.93333 -9.93291 -9.93100 -9.92599 -9.92581 -9.92322 -9.92205 -9.92075 -9.92040 -9.92031 -9.19193 -7.01776 -7.00395 -7.00357 -1.07226 -0.91390 -0.82978 -0.81654 -0.79911 -0.77489 -0.75762 -0.72073 -0.71257 -0.69608 -0.68474 -0.66882 -0.62326 -0.61152 -0.57629 -0.57378 -0.55485 -0.54575 -0.53954 -0.49442 -0.48516 -0.47536 -0.46204 -0.44837 -0.44691 -0.43627 -0.42389 -0.41483 -0.41095 -0.39971 -0.39124 -0.38906 -0.38573 -0.37829 -0.37255 -0.36410 -0.34760 -0.34481 -0.33577 -0.32675 -0.31765 -0.31257 -0.30611 -0.30506 -0.28370 -0.27953 -0.27488 -0.27076 -0.25039 -0.23814 -0.23682 -0.22475 -0.20656 -0.10970 -0.08927 -0.06965 -0.06183 -0.03127 -0.02597 -0.01602 -0.00393 0.05240 0.05336 0.06163 0.08639 0.09483 0.09925 0.10457 0.10838 0.11805 0.12024 0.12211 0.12769 0.13282 0.14318 0.14621 0.16416 0.16630 0.18033 0.18354 0.19272 0.19932 0.20677 0.21383 0.21860 0.22926 0.23509 0.23657 0.24344 0.25092 0.25130 0.26029 0.26537 0.26832 0.27325 0.28991 0.29173 0.29887 0.30847 0.31622 0.32289 0.32781 0.32902 0.33653 0.34043 0.34108 0.34407 0.34905 0.35220 0.35782 0.35970 0.36158 0.36938 0.37328 0.37537 0.37958 0.38414 0.38858 0.39344 0.39387 0.40458 0.40547 0.40907 0.41155 0.42029 0.43466 0.43524 0.44335 0.45574 0.46559 0.47321 0.47918 0.48842 0.49120 0.50911 0.51744 0.52507 0.53814 0.54563 0.54580 0.55918 0.56910 0.57621 0.59510 0.60412 0.61710 0.62308 0.63411 0.63834 0.64091 0.66068 0.66905 0.68030 0.68718 0.69108 0.70693 0.74495 0.75248 0.75508 0.76770 0.77763 0.80070 0.81547 0.82876 0.85355 0.88741 0.89928 0.92110 0.93105 0.94649 0.94796 0.96321 0.96707 0.98465 1.00057 1.00557 1.03400 1.04461 1.05615 1.09589 1.11109 1.12565 1.14453 1.15143 1.16004 1.19630 1.21043 1.24487 1.25336 1.28574 1.29311 1.34183 1.38832 1.42623 1.43707 1.45596 1.53332 1.75290 5.86566 5.89810 5.90012 8.80449 22.23552 22.33187 22.44384 22.46296 22.50233 22.51729 22.55505 22.56630 22.59334 22.62987 22.65497 22.66722 22.67388 22.68599 22.74217 22.74928 22.75538 22.77984 31.46703 31.53550 41.49751 217.70748 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Cl O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H -0.055526 -0.267087 -0.124221 -0.125584 0.376912 0.383584 0.328805 -0.548465 -0.407544 -0.387880 0.096475 -0.411019 -0.407276 0.120327 0.322033 -0.240031 -0.235237 -0.336929 -0.360242 -0.085402 -0.203969 -0.230389 0.281120 0.241898 0.256924 0.246915 0.242388 0.233405 0.232303 0.280530 0.279890 0.241123 0.262169 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 22 Cl O N N C C C C C C C C C C C C C C C C C C -0.055526 -0.267087 -0.124221 -0.125584 0.376912 0.383584 0.328805 -0.267344 -0.165645 -0.130956 0.096475 -0.164104 -0.164888 0.120327 0.322033 -0.006626 -0.002934 -0.056399 -0.080352 -0.085402 0.037154 0.031780 0.00000 -5.32388717e-01 6.62155370e-01 1.77372201e-04 4.78552000e+02 -8.55976897e+00 2.33133617e+02 -9.36706447e-03 -8.06861240e-03 8.16762625e+01 -2.6877 0.0006 0.0017 0.0017 4.6985 4.8558 21.0180 31.0078 39.5814 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.8195 31.0066 39.5599 75.6010 94.2120 107.2690 169.6990 184.3477 187.0923 202.8114 245.7046 266.0005 320.6290 338.8169 360.2242 391.7832 402.6411 434.7662 440.5906 479.6605 510.4995 514.4250 519.6357 537.0323 589.6571 634.4371 640.2336 653.0824 670.1893 687.4041 709.7535 743.1646 757.4337 763.6924 790.4207 801.5090 831.4726 837.6633 883.7585 884.9453 899.1506 900.5947 924.3956 931.6388 939.9427 962.9347 970.1559 982.4031 987.2218 994.1682 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