Gaussian 09 GINC-KIMIK2023 CBGUSER 000254371 EM64L-G09RevD.01 14-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 191.55079999999992 0 1 AuxInfo=1/0/N:11,12,6,8,13,10,7,9,1,5,4,2,3/CRV:5.3,6.3,7.3,8.3,10.2,11.2/rA:24ClOON2N2CC3CC3C3CCC3HHHHHHHHHHH/rB:;;;;s2;s2s4;s3;s3s4s5;s1s7;s6;s8;s5s10;s6;s6;s8;s8;s11;s11;s11;s12;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10983.inp" -scrdir="/scratch/" chk=000254371.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 000254371 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 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 0 2 2 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 (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 1 2 2 3 3 4 4 5 5 6 6 6 7 8 8 8 10 11 11 11 12 12 12 13 10 6 7 8 9 7 9 9 13 11 14 15 10 12 16 17 13 18 19 20 21 22 23 24 1.6944 1.4851 1.3423 1.4854 1.3432 1.3678 1.3812 1.3805 1.3577 1.5116 1.1028 1.1028 1.42 1.5118 1.1028 1.1028 1.4015 1.0967 1.0999 1.0999 1.0965 1.1001 1.1001 1.1002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 8 7 9 2 2 2 11 11 14 2 2 4 3 3 3 12 12 16 3 3 4 1 1 7 6 6 6 18 18 19 8 8 8 21 21 22 5 5 10 2 3 4 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 7 9 9 13 11 14 15 14 15 15 4 10 10 12 16 17 16 17 17 4 5 5 7 13 13 18 19 20 19 20 20 21 22 23 22 23 23 10 24 24 117.8335 117.3785 115.6348 116.048 102.1809 107.745 107.7582 113.9188 113.9181 110.6191 120.8304 117.2363 121.9333 101.9253 107.914 107.9235 113.8704 113.87 110.6478 120.0565 113.6894 126.2541 120.451 121.8786 117.6704 111.2551 111.5465 111.5432 107.9517 107.9499 106.368 111.289 111.5142 111.5115 108.0085 108.0071 106.2844 122.4594 116.3159 121.2246 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 6 6 9 9 9 8 8 9 9 7 7 13 13 9 9 2 2 2 14 14 14 15 15 15 2 2 4 4 3 3 3 16 16 16 17 17 17 1 1 7 7 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 6 6 6 7 7 8 8 8 9 9 7 7 9 9 9 9 13 13 11 11 11 11 11 11 11 11 11 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 11 14 15 4 10 12 16 17 4 5 2 10 3 5 3 4 10 24 18 19 20 18 19 20 18 19 20 1 13 1 13 21 22 23 21 22 23 21 22 23 5 24 5 24 179.9427 -59.7541 59.6345 0.009 -179.992 179.9614 -59.8439 59.7631 0.0042 -179.9823 -179.999 0.002 -179.992 -0.0073 179.993 0.0074 -0.0021 179.9971 179.944 -59.4491 59.3415 64.0419 -175.3512 -56.5606 -64.1386 56.4683 175.2589 0.0031 -179.9966 -179.9979 0.0025 179.9564 -59.3629 59.2794 64.0287 -175.2907 -56.6483 -64.1047 56.5759 175.2183 179.9979 -0.0013 -0.0024 179.9984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 118 144 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 24 24 24 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= 5460 NPrTT= 27333 LenC2= 4959 LenP2D= 16478. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.66D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00562 0.00566 0.00609 0.00613 0.01913 0.01945 0.01988 0.02053 0.02089 0.02110 0.02143 0.02443 0.02455 0.05453 0.05476 0.05482 0.05574 0.05716 0.05830 0.05848 0.05860 0.10962 0.11051 0.13409 0.13409 0.15817 0.16000 0.16000 0.16000 0.16000 0.16018 0.16430 0.17586 0.21909 0.23116 0.24011 0.24991 0.25000 0.25000 0.25000 0.26489 0.28007 0.29009 0.31182 0.31828 0.33369 0.33370 0.33372 0.33381 0.33668 0.33676 0.33688 0.33689 0.33830 0.34044 0.34059 0.34136 0.37320 0.41093 0.43783 0.47217 0.48024 0.50188 0.52897 0.56469 0.58247 RFO step: Lambda=-3.98604187D-06. 1 2 3 0.00287215 0.00000178 0.00000000 0.00000114 0.00000012 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 3.40829 2.82850 2.59072 2.82185 2.59785 2.56574 2.58338 2.57721 2.58033 2.88082 2.08801 2.08800 2.68725 2.88157 2.08910 2.08909 2.65816 2.08883 2.08437 2.08437 2.08898 2.08441 2.08442 2.06870 2.05174 2.05325 2.04862 2.01058 1.85156 1.89146 1.89146 1.96813 1.96816 1.89014 2.10089 2.07621 2.10609 1.85158 1.89567 1.89568 1.96537 1.96541 1.88787 2.07390 2.00172 2.20756 2.12418 2.11143 2.04758 1.91217 1.93572 1.93564 1.89339 1.89339 1.89249 1.91383 1.93472 1.93468 1.89396 1.89395 1.89170 2.14594 2.03590 2.10134 -3.14151 -1.02370 1.02384 0.00009 -3.14154 3.14128 -1.02507 1.02440 0.00019 3.14153 3.14151 -0.00004 3.14141 0.00011 -3.14141 -0.00010 0.00003 -3.14155 3.14123 -1.05229 1.05163 1.07346 -3.12007 -1.01615 -1.07416 1.01550 3.11942 0.00005 -3.14158 -3.14158 -0.00002 3.14130 -1.05108 1.05054 1.06992 -3.12247 -1.02085 -1.07046 1.02034 3.12196 3.14158 -0.00002 0.00003 -3.14158 0.00018 -0.00024 -0.00066 -0.00063 -0.00034 0.00015 -0.00021 0.00002 0.00014 0.00000 -0.00001 -0.00001 -0.00013 -0.00001 0.00005 0.00005 -0.00014 -0.00004 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 -0.00013 -0.00004 -0.00050 -0.00025 -0.00017 0.00004 -0.00002 -0.00002 -0.00003 -0.00004 0.00006 -0.00019 0.00022 -0.00003 -0.00001 0.00003 0.00003 -0.00005 -0.00006 0.00006 -0.00039 0.00004 0.00036 -0.00011 -0.00012 0.00023 0.00022 0.00000 0.00000 -0.00009 -0.00009 -0.00005 0.00021 -0.00001 -0.00001 -0.00008 -0.00008 -0.00005 -0.00014 -0.00009 0.00023 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 -0.00005 0.00005 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00002 0.00005 -0.00002 -0.00001 0.00002 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00003 -0.00003 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00010 -0.00002 0.00002 -0.00003 0.00005 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00000 -0.00003 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00003 0.00001 0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00003 0.00000 -0.00004 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00003 0.00002 -0.00002 0.00000 -0.00002 -0.00005 0.00007 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00006 0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00002 0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00003 -0.00003 -0.00002 0.00003 0.00002 0.00004 0.00000 0.00000 0.00000 0.00000 0.00126 -0.00075 -0.00098 -0.00200 -0.00023 0.00020 -0.00050 0.00004 0.00037 0.00010 -0.00001 -0.00001 -0.00044 0.00007 0.00017 0.00017 -0.00045 -0.00009 -0.00009 -0.00009 -0.00005 -0.00009 -0.00009 -0.00041 -0.00014 -0.00181 -0.00092 -0.00055 0.00023 -0.00008 -0.00008 -0.00031 -0.00032 0.00055 -0.00059 0.00094 -0.00036 0.00013 0.00037 0.00038 -0.00058 -0.00060 0.00037 -0.00149 0.00007 0.00142 -0.00054 -0.00079 0.00133 0.00159 -0.00014 -0.00012 -0.00033 -0.00033 -0.00069 0.00152 -0.00018 -0.00017 -0.00026 -0.00025 -0.00069 -0.00092 -0.00052 0.00144 0.00014 -0.00014 0.00043 -0.00006 -0.00001 0.00004 -0.00038 0.00047 -0.00034 0.00039 0.00014 0.00008 0.00053 -0.00029 -0.00050 0.00029 -0.00009 -0.00012 0.00013 0.00064 -0.00041 0.00025 0.00077 -0.00029 0.00000 0.00052 -0.00053 -0.00001 0.00004 0.00005 0.00009 0.00009 0.00064 -0.00046 -0.00012 0.00043 -0.00068 0.00030 0.00085 -0.00026 -0.00004 -0.00001 -0.00009 -0.00005 0.00136 -0.00077 -0.00095 -0.00203 -0.00018 0.00019 -0.00051 0.00004 0.00038 0.00011 -0.00001 0.00000 -0.00047 0.00009 0.00017 0.00017 -0.00047 -0.00009 -0.00010 -0.00010 -0.00005 -0.00010 -0.00010 -0.00041 -0.00015 -0.00178 -0.00091 -0.00053 0.00024 -0.00007 -0.00006 -0.00031 -0.00033 0.00053 -0.00055 0.00095 -0.00040 0.00014 0.00040 0.00040 -0.00060 -0.00062 0.00034 -0.00146 0.00005 0.00141 -0.00057 -0.00084 0.00141 0.00157 -0.00014 -0.00012 -0.00034 -0.00033 -0.00068 0.00150 -0.00017 -0.00016 -0.00026 -0.00026 -0.00068 -0.00098 -0.00049 0.00147 0.00014 -0.00013 0.00043 -0.00006 -0.00001 0.00004 -0.00037 0.00047 -0.00034 0.00038 0.00014 0.00008 0.00053 -0.00029 -0.00050 0.00029 -0.00009 -0.00012 0.00013 0.00064 -0.00040 0.00023 0.00074 -0.00029 0.00002 0.00053 -0.00050 -0.00001 0.00004 0.00005 0.00009 0.00010 0.00063 -0.00045 -0.00015 0.00039 -0.00069 0.00033 0.00086 -0.00022 -0.00004 -0.00001 -0.00009 -0.00005 3.40965 2.82773 2.58977 2.81982 2.59767 2.56593 2.58288 2.57725 2.58071 2.88092 2.08800 2.08800 2.68678 2.88165 2.08927 2.08926 2.65769 2.08874 2.08427 2.08427 2.08893 2.08431 2.08431 2.06828 2.05159 2.05147 2.04771 2.01005 1.85180 1.89139 1.89140 1.96781 1.96783 1.89068 2.10033 2.07716 2.10569 1.85173 1.89606 1.89608 1.96478 1.96479 1.88821 2.07244 2.00177 2.20897 2.12361 2.11059 2.04898 1.91374 1.93558 1.93553 1.89306 1.89306 1.89181 1.91533 1.93455 1.93452 1.89370 1.89370 1.89102 2.14496 2.03542 2.10281 -3.14136 -1.02383 1.02427 0.00002 -3.14155 3.14132 -1.02545 1.02487 -0.00015 -3.14127 -3.14154 0.00004 -3.14125 -0.00018 3.14127 0.00019 -0.00006 3.14151 3.14136 -1.05166 1.05123 1.07369 -3.11933 -1.01644 -1.07414 1.01603 3.11892 0.00004 -3.14154 -3.14153 0.00007 3.14140 -1.05045 1.05009 1.06977 -3.12208 -1.02154 -1.07013 1.02121 3.12174 3.14154 -0.00003 -0.00006 3.14155 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000660 0.000143 0.009147 0.002872 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.863961e-06 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 1 2 2 3 3 4 4 5 5 6 6 6 7 8 8 8 10 11 11 11 12 12 12 13 10 6 7 8 9 7 9 9 13 11 14 15 10 12 16 17 13 18 19 20 21 22 23 24 1.8036 1.4968 1.371 1.4933 1.3747 1.3577 1.3671 1.3638 1.3655 1.5245 1.1049 1.1049 1.422 1.5249 1.1055 1.1055 1.4066 1.1054 1.103 1.103 1.1054 1.103 1.103 1.0947 -DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0007|-DE/DX = -0.0006|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = -0.0001|-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 = -0.0001 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 6 8 7 9 2 2 2 11 11 14 2 2 4 3 3 3 12 12 16 3 3 4 1 1 7 6 6 6 18 18 19 8 8 8 21 21 22 5 5 10 2 3 4 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 7 9 9 13 11 14 15 14 15 15 4 10 10 12 16 17 16 17 17 4 5 5 7 13 13 18 19 20 19 20 20 21 22 23 22 23 23 10 24 24 117.556 117.6424 117.3774 115.1976 106.0865 108.3727 108.3726 112.7653 112.7671 108.2973 120.3719 118.958 120.6701 106.0879 108.6137 108.6146 112.6077 112.6095 108.167 118.8259 114.6903 126.4838 121.7065 120.9759 117.3176 109.5591 110.9087 110.9042 108.4835 108.4832 108.4319 109.6541 110.8511 110.8491 108.5161 108.5156 108.3867 122.9535 116.6487 120.3978 -DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = -0.0002|-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 = 0.0002|-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 = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002 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 7 7 7 6 6 9 9 9 8 8 9 9 7 7 13 13 9 9 2 2 2 14 14 14 15 15 15 2 2 4 4 3 3 3 16 16 16 17 17 17 1 1 7 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 6 6 6 7 7 8 8 8 9 9 7 7 9 9 9 9 13 13 11 11 11 11 11 11 11 11 11 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 11 14 15 4 10 12 16 17 4 5 2 10 3 5 3 4 10 24 18 19 20 18 19 20 18 19 20 1 13 1 13 21 22 23 21 22 23 21 22 23 5 24 5 -179.995 -58.6537 58.6616 0.0051 -179.997 179.982 -58.7323 58.6935 0.0111 -180.0037 -180.0045 -0.0024 -180.0104 0.0062 180.0103 -0.0058 0.0016 180.0023 179.9795 -60.292 60.254 61.5046 -178.7669 -58.2209 -61.5448 58.1838 178.7298 0.0031 -179.9991 -179.999 -0.0012 179.9834 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74381 1.22405 0.97443 1.00951 1.09150 0.91807 1.78399 1.80256 1.80251 0.22816 0.22665 0.22745 0.69291 0.92911 0.91950 0.53464 0.90065 0.95267 1.13232 0.85931 0.94967 0.88581 1.17695 0.99464 1.27555 0.34660 0.15239 0.45403 1.13234 0.85929 0.95420 0.87454 1.07356 1.09158 1.27669 0.22886 0.24631 0.44738 1.15966 0.83042 0.87610 0.73679 0.91922 1.11449 0.92301 -0.04175 0.27140 0.34675 1.15977 0.83031 0.89149 0.73712 1.03736 1.00682 0.87930 0.10018 0.07494 0.29518 1.17445 0.81415 0.75513 0.60225 0.93698 0.65848 0.98188 0.07774 0.02861 0.19918 1.17437 0.81405 0.78627 0.15934 0.85163 0.88673 0.80712 0.01518 -0.02350 0.17903 1.17445 0.81416 0.75483 0.59813 0.90916 0.69028 0.97920 0.05550 0.05672 0.19939 1.17438 0.81434 0.78827 0.24718 0.82430 0.88966 0.81061 0.04133 0.18258 0.19318 1.17420 0.81406 0.74125 0.61798 0.82811 0.92687 0.89974 -0.04152 0.06475 0.27829 1.17419 0.81432 0.72655 0.68071 0.87459 0.91895 0.94050 0.13263 0.19107 0.23152 1.17419 0.81432 0.72662 0.68107 0.86113 0.93171 0.94037 0.11273 0.21033 0.23473 1.17443 0.81411 0.76949 0.46248 0.86751 0.96751 0.74665 0.11653 0.14438 0.20256 0.51371 0.25739 0.51369 0.25738 0.51412 0.26174 0.51411 0.26173 0.51072 0.27679 0.50931 0.25385 0.50930 0.25384 0.51119 0.27990 0.50917 0.25317 0.50916 0.25315 0.50991 0.22554 0.0643 -4.2548 0.0010 4.2553 -83.6968 -77.7108 -82.6838 -4.6568 -0.0002 0.0034 -2.3330 3.6530 -1.3200 -4.6568 -0.0002 0.0034 73.8816 -13.7127 -0.0634 -7.3554 -33.4377 -0.0442 16.6710 -1.6969 0.0107 0.0475 -2879.4777 -1417.5066 -107.2349 2.9501 1.8143 38.6610 0.1884 1.8580 0.1932 -734.8328 -506.8466 -273.4959 0.1178 0.6192 18.0139 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 191.55079999999992 AuxInfo=1/0/N:11,12,6,8,13,10,7,9,1,5,4,2,3/CRV:5.3,6.3,7.3,8.3,10.2,11.2/rA:24ClOON2N2CC3CC3C3CCC3HHHHHHHHHHH/rB:;;;;s2;s2s4;s3;s3s4s5;s1s7;s6;s8;s5s10;s6;s6;s8;s8;s11;s11;s11;s12;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.052138 0.000000 5.889330 4.727129 0.000000 4.084233 2.367534 2.360293 0.000000 4.088955 4.175325 2.305669 2.438436 0.000000 4.545249 1.496779 4.930552 2.754265 5.055195 0.000000 2.823300 1.370952 3.585150 1.357732 2.804456 2.453251 0.000000 6.744174 4.910825 1.493257 2.729523 3.676730 4.649376 4.087064 0.000000 4.515236 3.595053 1.374722 1.367068 1.363801 4.121325 2.327956 2.454484 0.000000 1.803591 2.406134 4.086110 2.415640 2.435702 3.766173 1.422029 4.979195 2.711762 0.000000 5.104278 2.414300 6.454976 4.246452 6.449524 1.524462 3.701810 6.122558 5.609606 4.813725 0.000000 8.158826 6.435672 2.411841 4.224458 4.707257 6.117763 5.579818 1.524859 3.703944 6.367009 7.556267 0.000000 2.800543 3.668697 3.538402 2.761354 1.365452 4.867674 2.415935 4.758824 2.304354 1.406638 6.075189 5.946313 0.000000 5.032448 2.122208 4.620952 2.684697 5.016704 1.104925 2.719853 4.207791 3.975723 4.063937 2.201917 5.621027 5.007358 0.000000 5.032356 2.122205 4.621109 2.684874 5.016818 1.104923 2.719906 4.207979 3.975919 4.063943 2.201937 5.621301 5.007403 1.791169 0.000000 6.647572 4.598284 2.122682 2.660681 3.994672 4.204097 3.938039 1.105504 2.725090 4.955496 5.623605 2.200771 4.922430 3.969115 3.542254 0.000000 6.647327 4.597899 2.122691 2.660310 3.994547 4.203696 3.937707 1.105500 2.724832 4.955243 5.623162 2.200790 4.922265 3.541721 3.968896 1.790632 0.000000 6.195334 3.388480 6.910084 4.879628 7.216507 2.161958 4.573687 6.345646 6.239960 5.790408 1.105359 7.679345 6.985040 2.549974 2.550256 5.797991 5.797451 0.000000 4.973558 2.665220 6.922791 4.672566 6.723229 2.177331 3.969572 6.693383 5.996831 4.917036 1.103001 8.141978 6.225703 3.114631 2.548543 6.082892 6.340425 1.792062 0.000000 4.973066 2.664833 6.922585 4.672284 6.722845 2.177275 3.969195 6.693295 5.996501 4.916580 1.103001 8.141862 6.225264 2.548676 3.114599 6.340800 6.082454 1.792059 1.789568 0.000000 8.902612 6.883250 3.386427 4.854090 5.690320 6.330818 6.202443 2.163583 4.576568 7.142603 7.671285 1.105440 6.867835 5.785014 5.785201 2.548519 2.548742 7.634533 8.300487 8.300509 0.000000 8.424713 6.907179 2.662129 4.653215 4.804890 6.691993 5.972139 2.176973 3.970407 6.634947 8.144298 1.103024 6.086332 6.083556 6.341787 3.113627 2.547689 8.310283 8.798509 8.614455 1.792514 0.000000 8.424695 6.907380 2.661836 4.653308 4.804655 6.692292 5.972226 2.176948 3.970337 6.634917 8.144682 1.103026 6.086161 6.341754 6.084185 2.547812 3.113619 8.310800 8.614994 8.798671 1.792510 1.789098 0.000000 2.950917 4.573540 4.401205 3.855834 2.098502 5.866790 3.420873 5.724069 3.291545 2.176086 6.986096 6.805732 1.094708 6.038673 6.038692 5.928938 5.928816 7.944061 7.064912 7.064446 7.780573 6.865469 6.865229 0.000000 0.8756301 0.4344226 0.2925363 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= 156 156 156 156 156 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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= 5460 NPrTT= 27333 LenC2= 4944 LenP2D= 16365. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.67D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 156 156 156 156 156 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1030.39320046174 -1030.42948244011 -0.036281978366 -1030.57688666682 -0.147404226715 -1030.56730251866 0.009584148162 -1030.61848561599 -0.051183097328 -1030.62160415556 -0.003118539571 -1030.62167436548 -0.000070209915 -1030.62172332908 -0.000048963605 -1030.62172389468 -0.000000565594 -1030.62176484202 -0.000040947348 -1030.62176492388 -0.000000081855 -1030.62176488114 0.000000042735 -1030.62176511729 -0.000000236143 -1030.62176512309 -0.000000005807 -1030.62176512334 -0.000000000242 -1030.62176512337 -0.000000000036 -1030.62176512340 -0.000000000025 -1030.62176512 17 1.027207531670e+03 -4.200449211448e+03 1.255090892703e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 939524096 MDV= 856473139 LenX= 856473139 LenY= 856447098 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.52966585e-02 -1.67395985e+00 3.87168785e-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 17 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.054351713 0.015916683 0.000058410 -0.008223727 -0.007492225 0.000022809 0.009920949 -0.003003919 -0.000012892 0.001937426 0.010253856 0.000002796 0.007705973 -0.009246429 0.000003982 -0.005635812 0.003829256 0.000005007 0.020937519 0.014046253 -0.000029444 0.003201067 0.008159862 0.000001776 -0.029705074 0.015457338 0.000004389 0.041649248 -0.011272571 -0.000047156 -0.006723272 -0.008630513 0.000008492 0.010409165 -0.003944798 -0.000013216 0.003243013 0.001728613 -0.000000377 0.001829222 -0.002933332 0.001085644 0.001819759 -0.002922131 -0.001095505 -0.000025297 -0.003684115 -0.000918649 -0.000026607 -0.003672859 0.000923932 0.001361110 -0.005641225 -0.000000615 0.001138579 0.000975097 0.003387471 0.001131937 0.000972596 -0.003388431 0.002131843 -0.005721016 -0.000001466 -0.001653332 0.000118783 -0.003289180 -0.001645018 0.000118595 0.003291700 -0.000426960 -0.003411800 0.000000525 0.054351713 0.010464092 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1030.63211450552 -1030.63218118807 -0.000066682547 -1030.63216810770 0.000013080370 -1030.63218520204 -0.000017094337 -1030.63218308885 0.000002113184 -1030.63218302674 0.000000062113 -1030.63218315511 -0.000000128375 -1030.63218335826 -0.000000203147 -1030.63218339608 -0.000000037821 -1030.63218339629 -0.000000000207 -1030.63218339638 -0.000000000094 -1030.63218339637 0.000000000009 -1030.63218340 12 1.026763929937e+03 -4.176526156760e+03 1.243373277346e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 939524096 MDV= 856473139 LenX= 856473139 LenY= 856447098 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.713924 -18.817538 -18.806053 -14.024004 -14.013255 -10.032301 -10.026925 -9.976289 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-0.07131 -0.03443 0.00003 -0.05074 -0.05793 0.00002 0.00001 0.00668 0.00000 0.00586 0.01834 -0.03682 0.00000 0.00000 -0.14226 -0.00002 -0.00002 -0.00001 -0.16662 -0.16122 -0.20049 0.00016 -0.05629 0.09355 -0.06648 0.00186 -0.55257 -0.65762 -0.01383 0.52079 -0.21078 -0.15919 -0.00124 0.00081 0.19101 -0.01190 0.00028 0.26214 0.00000 -0.00179 -0.67867 1.28662 -0.03671 0.00003 0.00012 -0.00658 -1.02129 0.62164 -0.00291 0.30363 0.93415 -0.07189 -1.37814 0.15088 -0.00005 -0.00094 1.07012 -0.51785 -0.67388 1.08752 -0.85735 -0.00036 -0.42325 0.21590 -0.10442 0.20377 1.53099 -0.00071 2.12838 -1.86042 0.00038 -1.54953 -0.00069 -0.40815 0.03626 -0.73558 -0.12280 0.00226 0.66357 -0.00050 0.42479 0.14402 0.50862 0.46455 -0.71382 0.97730 -0.29235 0.17148 -0.98985 -1.51454 0.00022 0.00166 -0.00037 0.08928 1.04175 0.86446 0.00803 -2.33466 0.30814 1.94337 -0.26524 -2.59066 -1.72307 0.58527 0.44069 -0.65520 0.00001 0.00801 0.12550 -0.32729 -0.11860 -0.11763 -0.03686 -0.01384 -0.15101 0.03150 -0.00101 -0.08554 -0.06616 0.06231 0.01605 -0.08861 -0.06766 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74384 1.22401 0.97485 1.00983 1.09303 0.92512 1.78261 1.80189 1.80273 0.22884 0.22710 0.22773 0.66756 0.91569 0.91866 0.58264 0.91887 0.97129 1.13237 0.85929 0.95117 0.89540 1.16894 0.98007 1.27636 0.35919 0.15801 0.45677 1.13237 0.85929 0.95360 0.88560 1.06429 1.08023 1.27923 0.25318 0.24728 0.45414 1.15961 0.83046 0.87522 0.71712 0.92633 1.12575 0.92245 -0.05438 0.27242 0.34180 1.15977 0.83030 0.89264 0.73761 1.02994 1.01596 0.87915 0.09746 0.07026 0.29245 1.17445 0.81418 0.75263 0.60406 0.92624 0.66487 0.97887 0.08677 0.02826 0.19367 1.17440 0.81408 0.78569 0.18718 0.85079 0.87948 0.80306 0.01931 -0.03759 0.18012 1.17445 0.81419 0.75212 0.59866 0.91253 0.68316 0.97564 0.05775 0.06140 0.19351 1.17438 0.81436 0.78757 0.24644 0.81908 0.89294 0.81213 0.04679 0.17836 0.19074 1.17435 0.81405 0.73544 0.67245 0.78783 0.91175 0.88481 -0.03172 0.03081 0.27301 1.17421 0.81435 0.72569 0.68769 0.87944 0.90351 0.93939 0.14090 0.17473 0.23402 1.17421 0.81434 0.72577 0.68755 0.85566 0.92685 0.93883 0.11353 0.20270 0.23681 1.17444 0.81412 0.77125 0.46681 0.86197 0.97285 0.74272 0.10671 0.15046 0.20485 0.51322 0.26047 0.51322 0.26047 0.51353 0.26587 0.51353 0.26587 0.50695 0.28251 0.50818 0.25689 0.50818 0.25689 0.50727 0.28563 0.50823 0.25690 0.50822 0.25689 0.51121 0.21862 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 Cl O O N N C C C C C C C C H H H H H H H H H H H -0.016296 -0.237563 -0.209217 -0.116773 -0.005537 -0.224004 0.343491 -0.223413 0.037206 -0.252784 -0.673916 -0.676266 -0.266178 0.226305 0.226309 0.220596 0.220604 0.210540 0.234930 0.234937 0.207107 0.234871 0.234883 0.270169 0.00000 1.34538647e-01 -1.74137042e+00 4.63030587e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3420 -4.4261 0.0012 4.4393 -85.8702 -77.1073 -82.9346 -4.7564 0.0062 0.0044 -3.8995 4.8634 -0.9639 -4.7564 0.0062 0.0044 81.7803 -29.1229 -0.0875 -4.4660 -40.1129 -0.0517 19.1051 -6.1696 0.0101 0.0580 -2915.7986 -1513.4870 -107.7088 38.0666 2.0351 77.7601 0.1223 2.0367 0.1328 -757.2234 -508.0426 -292.2365 0.1283 0.6805 33.2585 0 -1030.6321834 6.396E-9 2.389E-4 -2.8991677,3.6158212,-0.7166535,-3.5363037,0.0046027,0.003244 C01 [X(C8H11Cl1N2O2)] 0.1345386 -1.7413704 0.000463 @ -0.000169470 0.000051029 0.000000881 0.000635441 0.000142680 0.000003013 0.000029198 -0.000454539 -0.000012228 0.000534724 -0.000292444 -0.000008854 0.000334017 0.000067192 -0.000009803 -0.000004528 0.000284674 -0.000001291 -0.000912896 -0.000113005 -0.000005804 -0.000432455 0.000701476 0.000001623 -0.000290705 -0.000059370 0.000035938 0.000703352 -0.000212619 0.000000627 0.000292943 -0.000098814 -0.000002397 -0.000185573 -0.000237253 0.000000926 -0.000617422 0.000181876 -0.000002942 -0.000065563 0.000019574 -0.000037679 -0.000064771 0.000016353 0.000038344 0.000047647 -0.000013805 0.000074691 0.000048365 -0.000015947 -0.000075643 -0.000156215 0.000004273 0.000001342 -0.000037773 0.000002884 -0.000032998 -0.000037766 0.000000580 0.000032621 0.000122057 0.000069013 -0.000001199 0.000023273 0.000026019 0.000034967 0.000023474 0.000024539 -0.000034795 0.000180646 -0.000094364 0.000000660 191.55079999999992 AuxInfo=1/0/N:11,12,6,8,13,10,7,9,1,5,4,2,3/CRV:5.3,6.3,7.3,8.3,10.2,11.2/rA:24ClOON2N2CC3CC3C3CCC3HHHHHHHHHHH/rB:;;;;s2;s2s4;s3;s3s4s5;s1s7;s6;s8;s5s10;s6;s6;s8;s8;s11;s11;s11;s12;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000254371 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C8H11ClN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 191.55079999999992 0 1 AuxInfo=1/0/N:11,12,6,8,13,10,7,9,1,5,4,2,3/CRV:5.3,6.3,7.3,8.3,10.2,11.2/rA:24ClOON2N2CC3CC3C3CCC3HHHHHHHHHHH/rB:;;;;s2;s2s4;s3;s3s4s5;s1s7;s6;s8;s5s10;s6;s6;s8;s8;s11;s11;s11;s12;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28911.inp" -scrdir="/scratch/" chk=000254371-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 000254371 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 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 0 2 2 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 (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| 0.000700 0.000230 0.003832 0.001318 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.701519e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 875.7567454149 160 368 160 53 53 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 24 24 24 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 0 191.55079999999992 AuxInfo=1/0/N:11,12,6,8,13,10,7,9,1,5,4,2,3/CRV:5.3,6.3,7.3,8.3,10.2,11.2/rA:24ClOON2N2CC3CC3C3CCC3HHHHHHHHHHH/rB:;;;;s2;s2s4;s3;s3s4s5;s1s7;s6;s8;s5s10;s6;s6;s8;s8;s11;s11;s11;s12;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.052138 0.000000 5.889330 4.727130 0.000000 4.084233 2.367534 2.360293 0.000000 4.088956 4.175326 2.305669 2.438436 0.000000 4.545249 1.496778 4.930552 2.754265 5.055196 0.000000 2.823300 1.370953 3.585150 1.357732 2.804455 2.453251 0.000000 6.744174 4.910825 1.493257 2.729523 3.676729 4.649376 4.087063 0.000000 4.515237 3.595054 1.374722 1.367068 1.363801 4.121325 2.327955 2.454483 0.000000 1.803592 2.406135 4.086109 2.415640 2.435702 3.766174 1.422029 4.979194 2.711762 0.000000 5.104277 2.414299 6.454976 4.246451 6.449524 1.524462 3.701810 6.122558 5.609605 4.813725 0.000000 8.158826 6.435671 2.411841 4.224458 4.707256 6.117763 5.579817 1.524858 3.703943 6.367008 7.556267 0.000000 2.800544 3.668698 3.538402 2.761354 1.365452 4.867675 2.415934 4.758824 2.304355 1.406637 6.075189 5.946313 0.000000 5.032447 2.122208 4.620952 2.684696 5.016704 1.104925 2.719853 4.207790 3.975722 4.063936 2.201917 5.621027 5.007358 0.000000 5.032356 2.122205 4.621110 2.684874 5.016818 1.104923 2.719906 4.207980 3.975919 4.063944 2.201937 5.621301 5.007403 1.791169 0.000000 6.647572 4.598284 2.122683 2.660681 3.994672 4.204097 3.938039 1.105505 2.725090 4.955496 5.623604 2.200771 4.922430 3.969114 3.542254 0.000000 6.647328 4.597900 2.122691 2.660311 3.994548 4.203696 3.937707 1.105500 2.724832 4.955243 5.623162 2.200790 4.922266 3.541721 3.968896 1.790633 0.000000 6.195334 3.388480 6.910085 4.879628 7.216507 2.161957 4.573688 6.345646 6.239959 5.790408 1.105359 7.679345 6.985040 2.549975 2.550256 5.797991 5.797451 0.000000 4.973558 2.665220 6.922791 4.672566 6.723230 2.177331 3.969572 6.693383 5.996831 4.917037 1.103002 8.141978 6.225703 3.114632 2.548542 6.082891 6.340425 1.792062 0.000000 4.973066 2.664833 6.922585 4.672283 6.722846 2.177274 3.969196 6.693295 5.996501 4.916580 1.103001 8.141862 6.225264 2.548676 3.114599 6.340800 6.082454 1.792059 1.789568 0.000000 8.902612 6.883249 3.386427 4.854089 5.690320 6.330817 6.202442 2.163583 4.576567 7.142602 7.671285 1.105440 6.867834 5.785013 5.785201 2.548519 2.548741 7.634533 8.300486 8.300508 0.000000 8.424713 6.907179 2.662129 4.653215 4.804890 6.691993 5.972139 2.176973 3.970407 6.634947 8.144297 1.103025 6.086332 6.083555 6.341788 3.113627 2.547689 8.310283 8.798509 8.614455 1.792514 0.000000 8.424696 6.907380 2.661837 4.653308 4.804655 6.692293 5.972226 2.176949 3.970337 6.634917 8.144682 1.103026 6.086161 6.341754 6.084186 2.547812 3.113619 8.310801 8.614994 8.798671 1.792510 1.789098 0.000000 2.950918 4.573541 4.401205 3.855834 2.098502 5.866791 3.420873 5.724068 3.291546 2.176086 6.986095 6.805732 1.094708 6.038672 6.038692 5.928938 5.928816 7.944061 7.064912 7.064446 7.780573 6.865469 6.865229 0.000000 C8H11ClN2O2 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 0 191.55079999999992 AuxInfo=1/0/N:11,12,6,8,13,10,7,9,1,5,4,2,3/CRV:5.3,6.3,7.3,8.3,10.2,11.2/rA:24ClOON2N2CC3CC3C3CCC3HHHHHHHHHHH/rB:;;;;s2;s2s4;s3;s3s4s5;s1s7;s6;s8;s5s10;s6;s6;s8;s8;s11;s11;s11;s12;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.8756301 0.4344226 0.2925363 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= 5460 NPrTT= 27333 LenC2= 4944 LenP2D= 16365. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.67D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 156 156 156 156 156 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1030.41057887372 -1030.43980369846 -0.029224824747 -1030.58554101737 -0.145737318907 -1030.57770392154 0.007837095832 -1030.62916215094 -0.051458229401 -1030.63209870282 -0.002936551883 -1030.63216599577 -0.000067292946 -1030.63222872374 -0.000062727971 -1030.63223036455 -0.000001640806 -1030.63218273213 0.000047632417 -1030.63218277878 -0.000000046650 -1030.63218281732 -0.000000038537 -1030.63218296493 -0.000000147611 -1030.63218297757 -0.000000012644 -1030.63218297990 -0.000000002331 -1030.63218297996 -0.000000000060 -1030.63218297998 -0.000000000015 -1030.63218297996 0.000000000015 -1030.63218298 18 1.026764028125e+03 -4.176526082349e+03 1.243373125829e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137782. IVT= 97582 IEndB= 97582 NGot= 402653184 MDV= 319601963 LenX= 319601963 LenY= 319575922 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= 12880 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85047422. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 7.56D-15 1.33D-09 XBig12= 3.08D+02 9.05D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 7.56D-15 1.33D-09 XBig12= 1.42D+02 3.08D+00. 72 vectors produced by pass 2 Test12= 7.56D-15 1.33D-09 XBig12= 1.03D+00 2.44D-01. 72 vectors produced by pass 3 Test12= 7.56D-15 1.33D-09 XBig12= 1.01D-03 3.84D-03. 48 vectors produced by pass 4 Test12= 7.56D-15 1.33D-09 XBig12= 9.57D-08 3.46D-05. 12 vectors produced by pass 5 Test12= 7.56D-15 1.33D-09 XBig12= 1.35D-11 7.70D-07. 2 vectors produced by pass 6 Test12= 7.56D-15 1.33D-09 XBig12= 2.93D-15 6.50D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 350 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 168.519 -3.556 132.672 0.000 0.001 64.946 302.281 5.920 236.248 0.000 0.003 100.928 (Enter /mnt/data/applications/G09/g09/l716.exe) PT824.800S 2018-02-14T09:39:02.000+01:00 -100.71394 -18.81754 -18.80605 -14.02399 -14.01324 -10.03229 -10.02692 -9.97629 -9.96737 -9.96512 -9.96090 -9.90182 -9.89643 -9.19266 -7.01894 -7.00449 -7.00399 -1.00884 -0.99660 -0.90861 -0.83409 -0.80208 -0.72491 -0.71155 -0.68279 -0.62213 -0.59571 -0.57646 -0.56236 -0.50726 -0.50405 -0.46373 -0.45018 -0.43704 -0.42540 -0.40614 -0.40222 -0.36680 -0.36293 -0.36018 -0.35518 -0.35042 -0.33691 -0.31857 -0.31793 -0.31122 -0.29824 -0.28105 -0.27800 -0.27647 -0.25739 -0.21600 -0.21276 -0.07577 -0.05614 -0.02394 0.04238 0.05166 0.06789 0.07673 0.08701 0.09395 0.11677 0.13287 0.14552 0.15154 0.15187 0.16087 0.16337 0.16400 0.17957 0.18258 0.18646 0.18764 0.21900 0.22197 0.22511 0.23613 0.25005 0.25797 0.26192 0.26521 0.27509 0.27568 0.28679 0.28742 0.29141 0.31196 0.31944 0.33587 0.35275 0.35720 0.36989 0.37245 0.38264 0.40201 0.41538 0.43568 0.45364 0.47424 0.49338 0.49789 0.53303 0.54159 0.56175 0.58066 0.63177 0.67018 0.68614 0.68844 0.70455 0.72307 0.77518 0.79215 0.79292 0.81347 0.81884 0.82885 0.84541 0.85673 0.89197 0.92007 0.92747 0.96201 0.99017 1.04397 1.05045 1.06185 1.06588 1.07088 1.07768 1.08272 1.09178 1.09542 1.17988 1.21435 1.26122 1.26607 1.29769 1.40326 1.41526 1.73692 1.76398 5.86990 5.89899 5.90009 8.83124 22.29220 22.41116 22.48722 22.49626 22.54088 22.61312 22.62011 22.66306 31.49812 31.51614 41.52372 41.53441 217.73702 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 Cl O O N N C C C C C C C C H H H H H H H H H H H -0.016367 -0.237537 -0.209237 -0.116864 -0.005647 -0.224054 0.343630 -0.223511 0.037570 -0.252950 -0.673885 -0.676284 -0.266185 0.226307 0.226310 0.220623 0.220631 0.210543 0.234925 0.234932 0.207112 0.234871 0.234884 0.270184 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl O O N N C C C C C C C C -0.016367 -0.237537 -0.209237 -0.116864 -0.005647 0.228563 0.343630 0.217743 0.037570 -0.252950 0.006514 0.000583 0.004000 0.00000 -3.51460649e-01 1.71080500e+00 2.34161070e-05 1.68519061e+02 -3.55558617e+00 1.32671858e+02 -1.71221932e-04 1.32369285e-03 6.49455085e+01 -14.9273 0.0014 0.0016 0.0016 3.2299 6.2477 37.5382 46.1106 76.1022 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.9212 46.1021 76.0898 86.5209 107.9372 133.4922 135.1354 221.3160 223.5871 243.9639 251.2332 291.1194 304.5074 316.7208 388.0623 452.9259 467.0106 519.9174 591.9353 676.1541 683.3938 711.6894 764.3871 800.0341 805.0277 839.9823 893.0124 913.7491 952.8716 1016.1441 1025.8060 1052.3750 1110.6422 1116.9651 1133.2801 1134.7355 1244.1442 1245.8918 1249.0422 1254.3656 1285.0560 1320.8944 1332.4611 1385.9302 1395.0043 1401.8646 1407.9135 1461.0489 1461.5267 1470.0184 1472.5994 1484.3615 1487.4821 1511.7518 1527.1999 2997.1385 2997.4985 3002.8829 3009.5904 3062.4989 3070.0239 3094.5736 3094.8077 3111.2673 3111.6966 3156.1911 2.2878 4.6882 1.9301 3.4662 2.8191 5.5545 3.3922 2.8258 5.7150 1.2158 1.6677 4.7236 3.2395 11.0559 5.6226 3.6494 7.1211 5.3590 7.9200 7.8694 10.7187 6.2299 11.1976 1.0963 1.0956 3.5553 3.9607 1.4089 8.8641 2.4353 2.6262 5.9921 2.2481 2.3243 1.4462 1.4435 3.0164 1.1403 1.1412 5.1649 5.2126 2.0508 1.4253 2.4021 1.3865 1.4385 1.8864 1.0401 1.0399 1.0988 1.0739 1.1168 1.0786 5.1281 7.6732 1.0377 1.0361 1.0556 1.0576 1.1071 1.1070 1.0984 1.0984 1.1022 1.1026 1.0937 0.0016 0.0059 0.0066 0.0153 0.0194 0.0583 0.0365 0.0815 0.1683 0.0426 0.0620 0.2359 0.1770 0.6534 0.4989 0.4411 0.9151 0.8535 1.6350 2.1197 2.9494 1.8591 3.8548 0.4134 0.4183 1.4780 1.8609 0.6931 4.7419 1.4815 1.6282 3.9099 1.6338 1.7085 1.0943 1.0951 2.7509 1.0428 1.0490 4.7880 5.0716 2.1082 1.4910 2.7184 1.5898 1.6656 2.2031 1.3081 1.3087 1.3990 1.3721 1.4498 1.4061 6.9051 10.5443 5.4922 5.4849 5.6085 5.6439 6.1179 6.1473 6.1975 6.1986 6.2860 6.2900 6.4189 0.1452 0.4406 0.2095 0.0866 3.8089 2.4325 4.4246 0.8743 4.7633 0.0723 3.4985 4.9104 1.8128 0.2753 6.1821 0.5049 1.7729 2.7837 0.5219 28.1717 0.8411 7.6644 17.5885 3.4819 5.3879 3.7628 55.1412 13.2442 60.3296 20.1622 141.6809 52.3212 3.2412 19.6409 1.1113 8.2596 191.5103 0.0048 0.0061 66.5029 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