Gaussian 09 GINC-KIMIK2021 CBGUSER 000125110 EM64L-G09RevD.01 30-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 191.0956031999999 0 1 AuxInfo=1/0/N:9,8,10,14,13,7,11,12,1,6,5,3,4,2/CRV:4.3,5.3,7.3,8.3,12.1,13.1/rA:23FOO1O1NNCCCCC3C3C3C3HHHHHHHHH/rB:;;;;;s2s5;s7;s8;s2s9;s3s5;s4s5s6;s1s11;s6s13;s7;s8;s8;s9;s9;s10;s10;s6;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4416.inp" -scrdir="/scratch/" chk=000125110.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000125110 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 19 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 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 0 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 13 14 13 7 10 11 12 7 11 12 12 14 22 8 15 9 16 17 10 18 19 20 21 13 14 23 1.3456 1.4356 1.4345 1.2283 1.2335 1.433 1.4055 1.4194 1.3901 1.3642 1.0158 1.5178 1.0964 1.5077 1.0971 1.0939 1.5129 1.0963 1.093 1.0936 1.095 1.476 1.329 1.0825 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 11 12 12 14 2 2 2 5 5 8 7 7 7 9 9 16 8 8 8 10 10 18 2 2 2 9 9 20 3 3 5 4 4 5 1 1 11 6 6 13 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 10 11 12 12 14 22 22 5 8 15 8 15 15 9 16 17 16 17 17 10 18 19 18 19 19 9 20 21 20 21 21 5 13 13 5 6 6 11 14 14 13 23 23 108.4366 118.4734 116.6661 124.8605 123.713 118.6397 117.6473 109.4674 106.904 106.6466 112.9142 110.6345 110.0133 101.8916 111.4388 112.7842 109.5956 113.5007 107.61 101.7564 109.7513 113.7551 110.0148 113.0422 108.3788 106.5287 109.6182 108.2724 112.5368 111.2716 108.5152 126.1694 119.6472 114.1835 123.9235 121.3977 114.6788 116.4596 122.3278 121.2126 121.3516 116.1011 122.5472 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 7 7 7 11 11 11 12 12 12 7 7 12 12 7 7 11 11 14 14 22 22 12 12 22 22 2 2 2 5 5 5 15 15 15 7 7 7 16 16 16 17 17 17 8 8 8 18 18 18 19 19 19 3 3 5 5 1 1 11 11 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 7 7 7 10 10 10 7 7 7 7 7 7 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 5 8 15 9 20 21 2 8 15 2 8 15 3 13 3 13 4 6 4 6 4 5 4 5 13 23 13 23 9 16 17 9 16 17 9 16 17 10 18 19 10 18 19 10 18 19 2 20 21 2 20 21 2 20 21 1 14 1 14 6 23 6 23 -131.8946 -9.2768 108.382 -15.0165 -137.0364 104.7526 32.7068 -86.2559 149.9504 -147.3621 93.6752 -30.1186 0.0518 -179.9992 -179.8731 0.0758 -0.0341 -179.9752 179.8921 -0.0491 -179.9534 -0.0107 0.056 179.9988 0.0366 -179.9926 -179.9727 -0.0019 29.5439 -87.2577 151.5794 149.983 33.1815 -87.9814 -85.8816 157.3168 36.1539 -37.0797 79.4189 -158.977 81.0489 -162.4525 -40.8484 -158.6211 -42.1225 79.4816 33.0439 153.1979 -84.7629 -83.2627 36.8912 158.9304 155.4322 -84.4138 37.6254 -0.0454 179.9051 -179.998 -0.0475 179.9427 -0.0262 -0.0049 -179.9738 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 138 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 23 23 23 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= 5253 NPrTT= 27349 LenC2= 4919 LenP2D= 17200. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.56D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00297 0.00703 0.01097 0.01420 0.01616 0.01702 0.01935 0.02102 0.02282 0.02630 0.03180 0.03535 0.04509 0.04606 0.05041 0.05175 0.05322 0.05749 0.06150 0.06520 0.06896 0.06997 0.07640 0.08969 0.09824 0.11270 0.11548 0.15684 0.15968 0.16330 0.20228 0.22282 0.22780 0.24023 0.24401 0.24974 0.25181 0.26198 0.28505 0.30193 0.30582 0.31455 0.33857 0.34024 0.34146 0.34214 0.34327 0.34408 0.34521 0.34580 0.35668 0.37074 0.38485 0.40650 0.42751 0.45023 0.45290 0.50247 0.51596 0.54749 0.57420 0.88149 0.91192 RFO step: Lambda=-7.03827504D-07. 1 2 3 0.00131169 0.00000115 0.00000000 0.00000311 0.00000299 0.00000299 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 A41 A42 A43 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 2.63323 2.76122 2.82086 2.38116 2.38238 2.85223 2.71840 2.68643 2.66441 2.62427 1.93021 2.93775 2.08096 2.93553 2.07964 2.08323 2.91245 2.08798 2.08483 2.08192 2.08592 2.77632 2.58170 2.06320 1.89093 2.07491 2.02039 2.18539 2.16964 2.00009 2.11344 1.92848 1.88301 1.87762 1.99320 1.81324 1.96526 1.80360 1.93374 1.93344 1.92496 1.96755 1.89963 1.79301 1.92894 1.95770 1.92547 1.96130 1.89631 1.82054 1.85287 1.90350 1.99308 1.94997 1.93576 2.13621 2.16500 1.98197 2.17227 2.10821 2.00268 2.04165 2.09648 2.14506 2.08158 2.06402 2.13758 -2.05349 0.13668 2.26124 -0.49013 -2.60111 1.59540 1.05770 -1.06877 3.06700 -2.01192 2.14479 -0.00263 0.08624 -3.05881 -3.13469 0.00344 -0.09320 3.05574 3.12553 -0.00872 -3.12889 0.00565 0.00882 -3.13982 0.00268 -3.14008 -3.13480 0.00564 0.26619 -1.79537 2.37768 2.41746 0.35589 -1.75424 -1.80314 2.41848 0.30835 -0.54791 1.50621 -2.65791 1.51977 -2.70930 -0.59023 -2.63611 -0.58200 1.53707 0.64052 2.65530 -1.41330 -1.41605 0.59872 2.81331 2.74805 -1.52036 0.69423 0.00020 -3.13942 -3.13786 0.00570 3.13491 -0.00547 -0.00871 3.13409 0.00010 -0.00009 -0.00014 0.00002 0.00001 0.00026 -0.00014 0.00007 -0.00012 0.00004 0.00000 0.00010 -0.00003 -0.00008 0.00000 -0.00004 0.00007 -0.00003 0.00001 0.00000 -0.00008 -0.00001 -0.00007 -0.00001 0.00008 0.00010 -0.00004 -0.00006 -0.00002 0.00004 -0.00003 0.00001 -0.00005 0.00002 0.00014 -0.00012 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00003 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00000 0.00001 0.00009 -0.00013 0.00004 -0.00001 -0.00004 0.00005 0.00000 -0.00002 0.00001 -0.00002 -0.00002 0.00004 -0.00012 0.00002 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00003 -0.00003 0.00001 -0.00002 -0.00002 0.00001 0.00003 0.00000 0.00002 -0.00003 0.00001 -0.00003 0.00001 0.00000 -0.00003 0.00004 0.00000 0.00002 0.00001 -0.00001 -0.00003 0.00000 -0.00002 -0.00003 0.00006 0.00005 0.00003 0.00000 -0.00001 -0.00003 0.00002 0.00001 0.00001 0.00003 0.00002 0.00003 0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 0.00001 0.00001 0.00003 -0.00003 -0.00012 -0.00037 -0.00008 0.00002 -0.00011 -0.00025 0.00015 -0.00031 0.00011 0.00004 -0.00008 -0.00006 -0.00022 -0.00004 -0.00002 0.00010 -0.00004 -0.00005 0.00009 0.00000 0.00001 -0.00016 -0.00008 0.00018 0.00010 -0.00002 -0.00001 0.00007 -0.00004 -0.00002 -0.00019 -0.00009 0.00011 -0.00018 0.00007 0.00030 0.00007 -0.00060 0.00017 -0.00040 0.00062 0.00011 -0.00008 0.00028 -0.00009 -0.00001 -0.00020 0.00010 0.00026 0.00004 0.00018 -0.00029 0.00009 -0.00022 0.00003 0.00005 -0.00008 -0.00015 0.00015 0.00001 -0.00018 0.00002 0.00016 -0.00016 -0.00008 0.00024 -0.00084 -0.00125 -0.00088 0.00115 0.00134 0.00148 -0.00150 -0.00111 -0.00142 -0.00262 -0.00224 -0.00255 0.00056 -0.00004 0.00180 0.00120 0.00052 0.00081 -0.00069 -0.00041 -0.00023 -0.00050 0.00061 0.00033 0.00047 0.00034 -0.00042 -0.00055 0.00087 0.00158 0.00173 0.00044 0.00115 0.00130 0.00062 0.00133 0.00148 -0.00009 -0.00002 0.00025 -0.00093 -0.00086 -0.00060 -0.00065 -0.00058 -0.00032 -0.00062 -0.00056 -0.00103 -0.00090 -0.00084 -0.00131 -0.00088 -0.00081 -0.00128 -0.00138 -0.00184 -0.00076 -0.00122 0.00000 0.00013 0.00047 0.00060 0.00020 -0.00043 -0.00044 0.00006 0.00001 0.00063 -0.00052 0.00020 -0.00025 0.00014 -0.00002 0.00024 -0.00008 -0.00020 0.00007 -0.00013 0.00033 -0.00012 0.00004 -0.00003 -0.00021 -0.00001 -0.00010 -0.00002 0.00036 -0.00005 0.00019 -0.00018 -0.00003 0.00021 -0.00018 0.00041 0.00006 -0.00001 0.00039 -0.00103 0.00016 0.00020 0.00040 -0.00023 0.00018 -0.00054 0.00002 0.00034 0.00026 -0.00050 0.00014 -0.00027 0.00006 0.00020 0.00002 0.00004 -0.00021 -0.00012 0.00010 0.00013 -0.00033 0.00020 -0.00002 -0.00011 0.00012 0.00004 -0.00002 -0.00002 -0.00009 -0.00016 0.00025 -0.00053 0.00026 0.00048 0.00078 0.00091 0.00077 0.00065 -0.00001 0.00028 0.00120 0.00053 0.00082 0.00042 0.00164 -0.00016 0.00105 -0.00073 -0.00032 -0.00015 0.00026 -0.00102 -0.00141 0.00101 0.00062 0.00109 0.00044 -0.00106 -0.00172 -0.00110 -0.00160 -0.00174 -0.00027 -0.00077 -0.00091 -0.00122 -0.00172 -0.00186 0.00159 0.00205 0.00197 0.00225 0.00271 0.00263 0.00202 0.00248 0.00240 -0.00147 -0.00142 -0.00157 -0.00201 -0.00197 -0.00211 -0.00200 -0.00196 -0.00210 0.00066 -0.00018 -0.00058 -0.00142 -0.00042 0.00027 0.00045 0.00113 0.00017 -0.00054 -0.00081 -0.00002 0.00003 0.00053 -0.00077 0.00035 -0.00056 0.00025 0.00002 0.00016 -0.00014 -0.00042 0.00003 -0.00015 0.00042 -0.00016 -0.00001 0.00007 -0.00021 0.00000 -0.00026 -0.00010 0.00055 0.00005 0.00017 -0.00018 0.00004 0.00017 -0.00020 0.00021 -0.00002 0.00009 0.00020 -0.00096 0.00046 0.00028 -0.00020 -0.00006 -0.00023 0.00007 0.00012 0.00026 0.00054 -0.00059 0.00012 -0.00048 0.00016 0.00046 0.00006 0.00021 -0.00051 -0.00003 -0.00012 0.00015 -0.00028 0.00013 -0.00017 0.00003 0.00014 -0.00014 0.00000 0.00014 -0.00025 -0.00024 0.00049 -0.00137 -0.00099 -0.00040 0.00193 0.00225 0.00225 -0.00084 -0.00113 -0.00115 -0.00142 -0.00171 -0.00173 0.00098 0.00159 0.00164 0.00225 -0.00021 0.00049 -0.00084 -0.00015 -0.00125 -0.00191 0.00162 0.00095 0.00156 0.00078 -0.00148 -0.00227 -0.00023 -0.00002 -0.00001 0.00017 0.00038 0.00039 -0.00060 -0.00040 -0.00038 0.00150 0.00203 0.00221 0.00132 0.00185 0.00203 0.00137 0.00190 0.00208 -0.00209 -0.00198 -0.00260 -0.00291 -0.00280 -0.00342 -0.00288 -0.00277 -0.00339 -0.00072 -0.00202 -0.00134 -0.00264 -0.00042 0.00040 0.00091 0.00174 2.63340 2.76068 2.82005 2.38114 2.38241 2.85276 2.71764 2.68678 2.66385 2.62452 1.93023 2.93791 2.08082 2.93511 2.07967 2.08308 2.91287 2.08782 2.08482 2.08199 2.08571 2.77632 2.58144 2.06310 1.89148 2.07496 2.02056 2.18521 2.16968 2.00026 2.11325 1.92869 1.88299 1.87771 1.99341 1.81228 1.96572 1.80388 1.93354 1.93338 1.92473 1.96762 1.89976 1.79327 1.92948 1.95710 1.92559 1.96082 1.89647 1.82100 1.85294 1.90371 1.99258 1.94994 1.93563 2.13636 2.16473 1.98210 2.17210 2.10824 2.00282 2.04151 2.09648 2.14519 2.08133 2.06379 2.13807 -2.05486 0.13570 2.26084 -0.48820 -2.59885 1.59765 1.05686 -1.06989 3.06585 -2.01335 2.14308 -0.00436 0.08722 -3.05722 -3.13306 0.00569 -0.09341 3.05622 3.12468 -0.00887 -3.13014 0.00373 0.01044 -3.13887 0.00424 -3.13930 -3.13628 0.00337 0.26596 -1.79540 2.37767 2.41763 0.35627 -1.75385 -1.80374 2.41809 0.30797 -0.54640 1.50824 -2.65569 1.52109 -2.70745 -0.58820 -2.63475 -0.58010 1.53915 0.63843 2.65332 -1.41590 -1.41896 0.59592 2.80989 2.74517 -1.52313 0.69084 -0.00052 -3.14144 -3.13921 0.00305 3.13449 -0.00507 -0.00779 3.13583 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000256 0.000050 0.005231 0.001312 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.314797e-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 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 13 14 13 7 10 11 12 7 11 12 12 14 22 8 15 9 16 17 10 18 19 20 21 13 14 23 1.3934 1.4612 1.4927 1.2601 1.2607 1.5093 1.4385 1.4216 1.4099 1.3887 1.0214 1.5546 1.1012 1.5534 1.1005 1.1024 1.5412 1.1049 1.1032 1.1017 1.1038 1.4692 1.3662 1.0918 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 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 7 7 7 11 12 12 14 2 2 2 5 5 8 7 7 7 9 9 16 8 8 8 10 10 18 2 2 2 9 9 20 3 3 5 4 4 5 1 1 11 6 6 13 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 10 11 12 12 14 22 22 5 8 15 8 15 15 9 16 17 16 17 17 10 18 19 18 19 19 9 20 21 20 21 21 5 13 13 5 6 6 11 14 14 13 23 23 108.3423 118.8836 115.7597 125.2134 124.3114 114.5968 121.0914 110.4937 107.8888 107.5794 114.2022 103.8907 112.6012 103.3385 110.7952 110.7782 110.2922 112.7323 108.8408 102.7317 110.52 112.1677 110.3211 112.3741 108.6506 104.3091 106.1618 109.0626 114.1952 111.725 110.9107 122.3956 124.0456 113.5586 124.4617 120.7915 114.7454 116.9779 120.1194 122.9026 119.2657 118.2598 122.4744 -DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 10 10 10 7 7 7 11 11 11 12 12 12 7 7 12 12 7 7 11 11 14 14 22 22 12 12 22 22 2 2 2 5 5 5 15 15 15 7 7 7 16 16 16 17 17 17 8 8 8 18 18 18 19 19 19 3 3 5 5 1 1 11 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 7 7 7 10 10 10 7 7 7 7 7 7 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 5 8 15 9 20 21 2 8 15 2 8 15 3 13 3 13 4 6 4 6 4 5 4 5 13 23 13 23 9 16 17 9 16 17 9 16 17 10 18 19 10 18 19 10 18 19 2 20 21 2 20 21 2 20 21 1 14 1 14 6 23 6 -117.6565 7.8314 129.5592 -28.0823 -149.0324 91.4098 60.6019 -61.2359 175.726 -115.2748 122.8874 -0.1507 4.9414 -175.257 -179.6047 0.1969 -5.3401 175.0808 179.0794 -0.4997 -179.2724 0.3236 0.5054 -179.8986 0.1534 -179.9131 -179.6107 0.3229 15.2515 -102.8673 136.2308 138.5101 20.3912 -100.5107 -103.3124 138.5688 17.6669 -31.3927 86.2995 -152.2868 87.0763 -155.2315 -33.8178 -151.038 -33.3459 88.0678 36.6993 152.1372 -80.976 -81.1336 34.3043 161.1911 157.4517 -87.1103 39.7764 0.0115 -179.8757 -179.7864 0.3265 179.6172 -0.3134 -0.499 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 191.0956031999999 AuxInfo=1/0/N:9,8,10,14,13,7,11,12,1,6,5,3,4,2/CRV:4.3,5.3,7.3,8.3,12.1,13.1/rA:23FOO1O1NNCCCCC3C3C3C3HHHHHHHHH/rB:;;;;;s2s5;s7;s8;s2s9;s3s5;s4s5s6;s1s11;s6s13;s7;s8;s8;s9;s9;s10;s10;s6;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.931675 0.000000 2.686660 2.493406 0.000000 5.405407 4.054365 4.689800 0.000000 3.635101 2.342154 2.349881 2.343194 0.000000 3.592814 4.648634 4.032048 2.289241 2.365396 0.000000 4.835107 1.435585 2.826364 2.762947 1.433022 3.668274 0.000000 5.504873 2.373106 3.424200 3.476552 2.459849 4.479469 1.517769 0.000000 6.425405 2.362475 3.955343 4.742505 3.603642 5.833071 2.349450 1.507717 0.000000 5.770462 1.434453 3.113614 5.079552 3.425593 5.790750 2.328320 2.343405 1.512887 0.000000 2.399832 2.684877 1.228302 3.635048 1.405514 2.805390 2.439159 3.242404 4.171551 3.632664 0.000000 4.172690 3.581537 3.647401 1.233480 1.419445 1.390144 2.427786 3.297226 4.614603 4.691840 2.504188 0.000000 1.345618 4.118881 2.341138 4.059841 2.419458 2.348200 3.747833 4.513285 5.589086 5.105301 1.476005 2.827349 0.000000 2.343011 4.862512 3.541756 3.545363 2.744370 1.364213 4.177168 4.969630 6.232202 5.958255 2.445000 2.428737 1.329028 0.000000 5.650462 2.040817 3.817936 2.410225 2.088822 3.894382 1.096449 2.155203 2.806428 2.951560 3.312352 2.538571 4.473222 4.666177 0.000000 4.958804 2.872810 3.053368 3.934794 2.581269 4.426101 2.173585 1.097094 2.141573 2.748661 2.964481 3.494116 4.113419 4.681591 3.050913 0.000000 6.195380 3.302230 4.383877 3.219256 2.985378 4.590311 2.187759 1.093936 2.187531 3.322627 3.996517 3.378704 5.099184 5.307188 2.401570 1.768188 0.000000 7.269148 2.809349 4.825683 4.833691 4.136422 6.281032 2.740065 2.142967 1.096319 2.150837 4.925882 4.958062 6.335491 6.853433 2.763749 3.035079 2.427363 0.000000 6.940653 3.306893 4.498156 5.618331 4.444077 6.607819 3.330394 2.189884 1.093018 2.185862 4.849211 5.461272 6.219578 6.924094 3.860546 2.422485 2.706544 1.775456 0.000000 6.617763 2.075331 3.955924 5.850344 4.333036 6.683349 3.171292 3.297707 2.180145 1.093596 4.545463 5.553671 6.005105 6.868781 3.541608 3.808930 4.166305 2.395942 2.720854 0.000000 5.354112 2.059544 2.697075 5.657864 3.702621 5.997529 2.939067 2.803885 2.165627 1.095027 3.512986 5.073807 4.912629 5.933396 3.784163 2.776993 3.860890 3.047472 2.427598 1.776400 0.000000 4.385197 5.553625 5.046841 2.524774 3.295027 1.015760 4.494603 5.251569 6.644168 6.704305 3.820816 2.077947 3.244400 2.044226 4.556291 5.244440 5.196919 7.008043 7.420686 7.579373 6.966116 0.000000 2.640567 5.924607 4.452815 4.370486 3.824626 2.081433 5.256666 6.014356 7.298293 7.019065 3.448569 3.369458 2.118061 1.082518 5.709773 5.671003 6.302235 7.927846 7.960332 7.925585 6.944816 2.312945 0.000000 1.1467863 0.5776808 0.4156805 -14.07145 -10.06196 -10.02420 -10.00213 -9.99127 -9.97955 -9.93198 -9.90503 -9.90124 -1.14782 -1.02041 -0.98916 -0.96342 -0.92567 -0.88386 -0.74719 -0.73394 -0.70148 -0.63587 -0.63245 -0.57236 -0.55545 -0.55118 -0.53038 -0.48701 -0.46975 -0.46257 -0.45454 -0.44316 -0.42816 -0.41271 -0.39220 -0.38707 -0.37953 -0.37698 -0.36080 -0.34751 -0.33949 -0.32770 -0.32138 -0.30439 -0.28045 -0.25838 -0.24988 -0.22778 -0.22080 -0.18903 -0.07737 -0.04347 0.00941 0.05184 0.06009 0.07602 0.08486 0.09708 0.10213 0.11430 0.12101 0.13236 0.14107 0.14255 0.15388 0.17748 0.18753 0.19118 0.19764 0.20431 0.21498 0.22120 0.23676 0.24423 0.25175 0.25841 0.26976 0.27684 0.29039 0.29303 0.31270 0.32333 0.33060 0.34307 0.35098 0.35976 0.37478 0.38134 0.39355 0.39665 0.41347 0.43794 0.44325 0.45732 0.46197 0.48988 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154 155 156 157 158 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -24.29767 -18.76408 -18.75796 -18.74987 -14.08108 -14.07145 -10.06196 -10.02420 -10.00213 -9.99127 -9.97955 -9.93198 -9.90503 -9.90124 -1.14782 -1.02041 -0.98916 -0.96342 -0.92567 -0.88386 -0.74719 -0.73394 -0.70148 -0.63587 -0.63245 -0.57236 -0.55545 -0.55118 -0.53038 -0.48701 -0.46975 -0.46257 -0.45454 -0.44316 -0.42816 -0.41271 -0.39220 -0.38707 -0.37953 -0.37698 -0.36080 -0.34751 -0.33949 -0.32770 -0.32138 -0.30439 -0.28045 -0.25838 -0.24988 -0.22778 -0.22080 -0.18903 -0.07737 -0.04347 0.00941 0.05184 0.06009 0.07602 0.08486 0.09708 0.10213 0.11430 0.12101 0.13236 0.14107 0.14255 0.15388 0.17748 0.18753 0.19118 0.19764 0.20431 0.21498 0.22120 0.23676 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0.00039 0.01534 -0.02406 0.00026 0.00469 0.00013 0.00912 -0.01365 -0.00467 -0.00699 -0.00495 -0.00747 0.01536 -0.00976 0.00803 -0.01338 0.04850 -0.03918 -0.00678 0.03534 0.12611 -0.01758 0.00152 -0.09709 -0.05518 0.02719 -0.00622 -0.00731 -0.02375 0.06606 0.01121 -0.00729 -0.01428 -0.01366 -0.09305 0.02090 -0.03843 -0.00598 -0.05571 -0.00060 0.00021 0.24848 -0.14301 -0.19441 -0.11651 0.06129 -0.33714 -0.31746 0.10069 -0.61851 -0.72978 0.31983 0.37971 -0.23028 0.37170 0.10271 -0.21152 -0.34150 -0.30352 0.97922 1.18394 0.19018 -0.64999 0.69781 -0.28397 -0.64955 -0.14400 -0.59808 0.03978 0.81513 -0.20203 0.67592 -0.50767 0.25733 -0.39692 0.95792 -0.67956 0.62896 0.46003 0.36712 -0.66110 0.11391 0.40010 -0.88520 -0.60324 0.12646 -0.83892 -0.92381 -0.94784 1.69350 1.20755 1.29241 -0.45290 0.11848 -1.50433 0.58188 0.12662 0.16936 1.35876 -0.03489 0.48081 -1.03670 -0.72423 -0.18715 -0.28212 0.60123 0.82751 0.70730 0.00691 -0.49061 0.60112 -0.14707 0.96446 0.29921 1.54478 0.12895 -0.77616 -0.73120 1.15383 -1.55881 0.76958 -2.72114 1.46929 -0.68112 -1.55154 -1.61163 0.59455 -0.16541 -0.71782 -0.26485 -0.17244 -0.18482 -0.09072 -0.01326 0.17964 0.04162 0.00943 0.02817 -0.01444 -0.10059 0.06493 -0.03214 -0.07445 -0.02431 -0.03579 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 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 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 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 1.13095 0.86132 1.02802 0.90724 1.37714 1.15683 1.40098 0.45034 0.33806 0.48876 1.13230 0.85939 0.94305 0.90017 1.11512 1.13376 1.19753 0.28909 0.27020 0.38034 1.13249 0.85915 0.97628 0.84733 1.27055 1.11108 1.01102 0.35939 0.25404 0.35597 1.13246 0.85923 0.97102 0.84518 1.26805 1.07200 1.06384 0.39901 0.23885 0.38459 1.15916 0.83096 0.82775 0.68976 0.99061 0.97380 1.15075 0.12064 0.01874 0.43985 1.15905 0.83122 0.82866 0.68905 0.98541 1.00205 1.17342 0.11230 0.11625 0.44727 1.17437 0.81406 0.75369 0.52066 0.78130 0.88065 0.91005 0.01576 0.07549 0.11817 1.17421 0.81419 0.72904 0.60145 0.87680 0.94304 0.88578 0.06525 0.26595 0.11973 1.17422 0.81423 0.72882 0.59750 0.89605 0.89474 0.91154 0.12412 0.13905 0.18961 1.17434 0.81419 0.74768 0.58972 0.80506 0.93072 0.88584 0.10029 0.10098 0.14660 1.17438 0.81410 0.78915 0.20031 0.91473 0.84992 0.78542 0.07746 0.08609 0.16317 1.17437 0.81442 0.79059 0.10484 0.85361 0.87404 0.80832 0.13101 0.09635 0.14888 1.17423 0.81409 0.76647 0.26737 0.91148 0.76625 0.90314 0.00416 -0.01057 0.19302 1.17422 0.81420 0.75647 0.43876 0.96788 0.86799 0.82593 0.14833 0.05094 0.23146 0.51723 0.20437 0.51571 0.24204 0.51503 0.22274 0.51802 0.25195 0.51597 0.24228 0.52112 0.25800 0.51834 0.26390 0.48860 0.15685 0.51247 0.21464 1.4704 -2.8114 2.0407 3.7723 -57.6181 -95.1365 -81.1019 -8.4085 -2.6268 -0.0698 20.3341 -17.1844 -3.1497 -8.4085 -2.6268 -0.0698 43.8826 13.3517 -0.7022 6.4929 -25.3882 3.7382 7.5275 2.0131 1.2040 -3.6097 -1824.2222 -1054.2404 -211.1594 -94.0972 21.8504 -23.0124 -10.2859 0.5625 7.0080 -463.3275 -391.7563 -184.7156 -1.8747 3.7244 9.7302 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 191.0956031999999 AuxInfo=1/0/N:9,8,10,14,13,7,11,12,1,6,5,3,4,2/CRV:4.3,5.3,7.3,8.3,12.1,13.1/rA:23FOO1O1NNCCCCC3C3C3C3HHHHHHHHH/rB:;;;;;s2s5;s7;s8;s2s9;s3s5;s4s5s6;s1s11;s6s13;s7;s8;s8;s9;s9;s10;s10;s6;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.293805 0.000000 2.813702 2.995924 0.000000 5.504293 3.819854 4.739996 0.000000 3.703800 2.440774 2.366291 2.374569 0.000000 3.656749 4.584745 4.103225 2.323187 2.384723 0.000000 4.974482 1.461177 2.856144 2.811383 1.509336 3.751357 0.000000 5.469901 2.438704 3.027270 3.957544 2.572681 4.815597 1.554589 0.000000 6.322196 2.395990 3.570183 5.148237 3.702294 6.069123 2.438055 1.553417 0.000000 5.752700 1.492737 3.056937 5.126894 3.451748 5.769817 2.395014 2.417368 1.541201 0.000000 2.440811 3.023680 1.260058 3.700371 1.438517 2.843234 2.538690 3.154734 4.078615 3.629144 0.000000 4.244901 3.460035 3.681965 1.260702 1.421599 1.409946 2.482750 3.641931 4.875641 4.693487 2.539421 0.000000 1.393447 4.336044 2.412266 4.110940 2.432527 2.376948 3.833589 4.530239 5.543564 5.052124 1.469166 2.851477 0.000000 2.391379 4.959995 3.648055 3.609402 2.791533 1.388703 4.297600 5.195871 6.366264 5.940122 2.491083 2.474642 1.366176 0.000000 5.760293 2.078371 3.907590 2.200066 2.070933 3.803180 1.101197 2.223782 3.079539 3.182413 3.392411 2.400847 4.497503 4.662575 0.000000 4.795903 3.059583 2.449848 4.382150 2.621626 4.734176 2.200596 1.100499 2.193163 2.888166 2.739342 3.800651 4.033046 4.854605 3.044690 0.000000 6.238185 3.286259 4.010800 3.952548 3.170418 5.136116 2.201808 1.102399 2.225284 3.368465 3.968031 3.913593 5.219683 5.697491 2.389685 1.791636 0.000000 7.301762 2.822322 4.597900 5.357655 4.350826 6.640520 2.905858 2.199374 1.104912 2.186068 4.970378 5.336486 6.422129 7.115455 3.185047 3.077251 2.438881 0.000000 6.613970 3.359748 3.844294 6.090728 4.471992 6.825054 3.389619 2.218907 1.103244 2.210636 4.586345 5.722558 6.018732 6.971519 4.109407 2.426072 2.783333 1.793777 0.000000 6.645254 2.087474 4.034125 5.843600 4.384730 6.621670 3.265613 3.383889 2.231783 1.101705 4.606901 5.526031 5.979112 6.833193 3.849550 3.953292 4.213013 2.451675 2.787175 0.000000 5.083875 2.126730 2.397474 5.578476 3.547395 5.782490 2.904058 2.848484 2.202984 1.103822 3.271394 4.910168 4.619300 5.690104 3.879675 2.902936 3.915250 3.095445 2.469804 1.816660 0.000000 4.491722 5.387325 5.123875 2.485273 3.291376 1.021421 4.533363 5.626105 6.910038 6.651308 3.864063 2.056724 3.308714 2.106369 4.382570 5.616773 5.818066 7.391456 7.708876 7.459873 6.738387 0.000000 2.666821 6.014348 4.564349 4.457497 3.882181 2.134540 5.387134 6.267182 7.443691 6.988867 3.493877 3.437036 2.158750 1.091800 5.714541 5.873485 6.742018 8.205755 8.017970 7.864771 6.681743 2.434665 0.000000 1.0900324 0.5560409 0.4068347 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= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 5253 NPrTT= 27349 LenC2= 4899 LenP2D= 17074. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.52D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 23 MxSgA2= 23. 1 Closed 1 0 1 -744.044462420773 -743.577490964370 0.466971456403 -744.082254041505 -0.504763077135 -744.352151268628 -0.269897227123 -744.352914059794 -0.000762791167 -744.369035600849 -0.016121541055 -744.369333735529 -0.000298134680 -744.369470409783 -0.000136674254 -744.369484066642 -0.000013656859 -744.369501745859 -0.000017679217 -744.369501852475 -0.000000106616 -744.369502002517 -0.000000150042 -744.369502052861 -0.000000050344 -744.369502110246 -0.000000057385 -744.369502111058 -0.000000000812 -744.369502111196 -0.000000000138 -744.369502111217 -0.000000000020 -744.369502111218 -0.000000000001 -744.369502111 18 7.422468335817e+02 -3.652405968574e+03 1.212519653406e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000785. IVT= 95384 IEndB= 95384 NGot= 939524096 MDV= 860533072 LenX= 860533072 LenY= 860507667 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.78492342e-01 -1.10608773e+00 8.02859664e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 9 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.014680279 0.030566262 0.003165149 -0.001261899 -0.006447950 -0.029659117 -0.025878314 0.036386989 0.008310199 -0.019348718 -0.034791897 -0.002721194 0.025714462 -0.012202428 -0.002255153 0.001246703 -0.009748896 -0.000593356 -0.020011096 -0.010695406 -0.005043123 0.002334017 -0.007083528 0.020376262 -0.017402683 -0.005025458 0.002304638 -0.014546778 0.022320905 0.002626047 0.035711539 0.000062155 0.003701958 0.007865054 0.020055029 0.000113875 -0.031146587 -0.008399576 -0.005800799 0.034208031 -0.006200723 0.003274037 0.007728048 -0.008762437 -0.000696092 0.005386277 0.003269253 0.001728774 0.000893152 -0.005368412 0.000481506 -0.005399796 -0.004029361 -0.001912148 -0.002875272 0.002143017 0.004549065 -0.002755443 0.001346937 -0.006562789 0.002301850 0.008220916 0.004406516 -0.004865535 -0.007823044 -0.000895532 0.007422710 0.002207653 0.001101277 0.036386989 0.013905270 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -744.397789232563 -744.397822111392 -0.000032878829 -744.397820760003 0.000001351389 -744.397822387040 -0.000001627036 -744.397822425575 -0.000000038536 -744.397822445600 -0.000000020025 -744.397822446818 -0.000000001218 -744.397822446924 -0.000000000106 -744.397822446922 0.000000000002 -744.397822446921 0.000000000000 -744.397822447 10 7.411209150019e+02 -3.614410073724e+03 1.194273387739e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000785. IVT= 95384 IEndB= 95384 NGot= 939524096 MDV= 860533072 LenX= 860533072 LenY= 860507667 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= 12561 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -24.298229 -18.766354 -18.765490 -18.764068 -14.089276 -14.075300 -10.065086 -10.037875 -10.015652 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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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 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 1.13100 0.86129 1.02927 0.91560 1.38118 1.14356 1.38901 0.46431 0.35832 0.48941 1.13243 0.85931 0.95016 0.91148 1.15561 1.12975 1.11417 0.34398 0.29045 0.35601 1.13253 0.85913 0.97502 0.86994 1.21066 1.13547 1.02726 0.34341 0.30866 0.36854 1.13252 0.85918 0.97391 0.85895 1.27142 1.04033 1.06845 0.41761 0.24845 0.38526 1.15930 0.83089 0.82938 0.73238 0.97269 0.96582 1.11922 0.15113 0.06315 0.41881 1.15912 0.83120 0.82840 0.71024 0.97711 1.00110 1.15474 0.12947 0.13971 0.43412 1.17452 0.81401 0.75279 0.55543 0.73869 0.93574 0.83548 0.01090 0.10553 0.08097 1.17428 0.81424 0.72685 0.63099 0.86371 0.92657 0.87987 0.09111 0.22705 0.14824 1.17430 0.81426 0.72926 0.61450 0.88586 0.89501 0.88186 0.13859 0.17035 0.13596 1.17445 0.81415 0.74993 0.62005 0.82562 0.86939 0.87918 0.11916 0.10709 0.13022 1.17448 0.81410 0.79035 0.22680 0.90726 0.82832 0.77330 0.04359 0.07818 0.15916 1.17444 0.81440 0.79337 0.12391 0.84018 0.86693 0.79776 0.13150 0.07653 0.15256 1.17434 0.81411 0.76512 0.33051 0.90362 0.74049 0.89307 -0.02051 0.00519 0.19264 1.17432 0.81424 0.75944 0.47142 0.96868 0.83827 0.80596 0.13248 0.05751 0.21597 0.51230 0.22265 0.51214 0.22182 0.51347 0.24722 0.51416 0.25879 0.51161 0.26089 0.51678 0.26465 0.51155 0.24855 0.48473 0.15807 0.50558 0.21392 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 F O O O N N C C C C C C C C H H H H H H H H H -0.162938 -0.243354 -0.230636 -0.256079 -0.242762 -0.365191 -0.004059 -0.482911 -0.439955 -0.289253 0.204450 0.228417 0.201427 -0.238282 0.265050 0.266037 0.239313 0.227050 0.227502 0.218574 0.239898 0.357200 0.280503 0.00000 8.23477048e-01 -6.97142678e-01 4.92606242e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0931 -1.7720 1.2521 3.0147 -56.7313 -93.9879 -83.4777 -8.2173 -5.4023 -4.4836 21.3343 -15.9222 -5.4121 -8.2173 -5.4023 -4.4836 57.2676 29.3140 -8.6409 2.2917 -17.7280 -8.9724 9.5676 7.0586 -5.9100 2.7473 -1840.6354 -1032.9906 -287.6761 -82.8561 -12.5781 -0.8914 -104.7629 2.5089 -71.3160 -472.7705 -415.5895 -200.9438 -22.8821 -6.6267 3.2683 0 -744.3978224 5.258E-9 9.237E-5 15.8615393,-11.8377908,-4.0237485,-6.1093837,-4.0164443,-3.3334688 C01 [X(C8H9F1N2O3)] 0.823477 -0.6971427 0.4926062 @ 0.000044642 0.000088986 0.000032139 -0.000050761 0.000058747 0.000192949 0.000055933 0.000067431 0.000037609 0.000007508 -0.000021135 0.000033724 0.000201864 0.000113219 0.000047676 -0.000148083 -0.000165991 0.000096523 -0.000271378 0.000120185 -0.000151603 -0.000094792 0.000015237 0.000058566 -0.000020514 -0.000165068 0.000048445 0.000154490 0.000014809 -0.000175189 -0.000041983 -0.000276069 -0.000024875 0.000165060 0.000079100 -0.000109810 -0.000042809 -0.000100400 -0.000077977 0.000010868 0.000156021 -0.000013433 0.000088435 0.000032182 -0.000003072 -0.000026046 -0.000018141 0.000028481 -0.000024513 0.000016496 -0.000057163 -0.000001813 0.000044964 0.000013884 0.000044286 0.000020457 0.000021693 -0.000012072 -0.000023871 0.000013968 -0.000059121 -0.000055143 -0.000000062 0.000024103 0.000036848 -0.000044561 -0.000003303 -0.000038865 0.000032086 191.0956031999999 AuxInfo=1/0/N:9,8,10,14,13,7,11,12,1,6,5,3,4,2/CRV:4.3,5.3,7.3,8.3,12.1,13.1/rA:23FOO1O1NNCCCCC3C3C3C3HHHHHHHHH/rB:;;;;;s2s5;s7;s8;s2s9;s3s5;s4s5s6;s1s11;s6s13;s7;s8;s8;s9;s9;s10;s10;s6;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2119 CBGUSER 000125110 EM64L-G09RevD.01 18-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C8H9FN2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 191.0956031999999 0 1 AuxInfo=1/0/N:9,8,10,14,13,7,11,12,1,6,5,3,4,2/CRV:4.3,5.3,7.3,8.3,12.1,13.1/rA:23FOO1O1NNCCCCC3C3C3C3HHHHHHHHH/rB:;;;;;s2s5;s7;s8;s2s9;s3s5;s4s5s6;s1s11;s6s13;s7;s8;s8;s9;s9;s10;s10;s6;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11151.inp" -scrdir="/scratch/" chk=000125110-Freq.chk nprocshared=8 mem=21GB #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 000125110 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 19 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 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 0 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000445 0.000119 0.050588 0.018012 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.134796e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 934.6179477756 158 372 158 52 52 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 23 23 23 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 0 191.0956031999999 AuxInfo=1/0/N:9,8,10,14,13,7,11,12,1,6,5,3,4,2/CRV:4.3,5.3,7.3,8.3,12.1,13.1/rA:23FOO1O1NNCCCCC3C3C3C3HHHHHHHHH/rB:;;;;;s2s5;s7;s8;s2s9;s3s5;s4s5s6;s1s11;s6s13;s7;s8;s8;s9;s9;s10;s10;s6;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.293805 0.000000 2.813702 2.995924 0.000000 5.504293 3.819854 4.739996 0.000000 3.703800 2.440775 2.366292 2.374569 0.000000 3.656749 4.584745 4.103225 2.323187 2.384722 0.000000 4.974482 1.461177 2.856145 2.811383 1.509336 3.751357 0.000000 5.469901 2.438703 3.027271 3.957544 2.572681 4.815596 1.554589 0.000000 6.322195 2.395990 3.570183 5.148237 3.702293 6.069122 2.438054 1.553417 0.000000 5.752701 1.492737 3.056937 5.126894 3.451749 5.769817 2.395015 2.417368 1.541201 0.000000 2.440811 3.023681 1.260059 3.700371 1.438517 2.843233 2.538691 3.154734 4.078614 3.629145 0.000000 4.244901 3.460035 3.681965 1.260702 1.421598 1.409946 2.482750 3.641930 4.875641 4.693487 2.539420 0.000000 1.393447 4.336044 2.412266 4.110940 2.432527 2.376948 3.833589 4.530239 5.543564 5.052124 1.469165 2.851477 0.000000 2.391379 4.959996 3.648055 3.609402 2.791533 1.388704 4.297600 5.195872 6.366264 5.940123 2.491083 2.474642 1.366177 0.000000 5.760293 2.078371 3.907590 2.200066 2.070932 3.803180 1.101197 2.223782 3.079539 3.182413 3.392411 2.400846 4.497503 4.662575 0.000000 4.795902 3.059583 2.449848 4.382150 2.621626 4.734176 2.200597 1.100500 2.193163 2.888167 2.739342 3.800650 4.033046 4.854605 3.044690 0.000000 6.238185 3.286259 4.010801 3.952548 3.170418 5.136116 2.201808 1.102400 2.225284 3.368465 3.968031 3.913593 5.219683 5.697492 2.389685 1.791636 0.000000 7.301763 2.822322 4.597901 5.357656 4.350826 6.640520 2.905858 2.199374 1.104913 2.186068 4.970379 5.336487 6.422129 7.115455 3.185047 3.077253 2.438882 0.000000 6.613970 3.359748 3.844294 6.090728 4.471993 6.825054 3.389619 2.218907 1.103244 2.210637 4.586346 5.722558 6.018732 6.971520 4.109407 2.426073 2.783334 1.793777 0.000000 6.645255 2.087474 4.034125 5.843600 4.384730 6.621670 3.265612 3.383889 2.231783 1.101705 4.606902 5.526032 5.979112 6.833193 3.849550 3.953292 4.213013 2.451674 2.787175 0.000000 5.083875 2.126729 2.397474 5.578476 3.547395 5.782490 2.904058 2.848484 2.202984 1.103823 3.271395 4.910167 4.619300 5.690104 3.879676 2.902936 3.915250 3.095445 2.469805 1.816660 0.000000 4.491722 5.387325 5.123874 2.485272 3.291375 1.021420 4.533363 5.626104 6.910038 6.651308 3.864062 2.056724 3.308714 2.106368 4.382570 5.616773 5.818065 7.391455 7.708875 7.459873 6.738386 0.000000 2.666820 6.014348 4.564349 4.457497 3.882181 2.134541 5.387134 6.267181 7.443691 6.988867 3.493876 3.437036 2.158750 1.091799 5.714541 5.873484 6.742018 8.205755 8.017970 7.864771 6.681742 2.434665 0.000000 C8H9FN2O3 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 0 191.0956031999999 AuxInfo=1/0/N:9,8,10,14,13,7,11,12,1,6,5,3,4,2/CRV:4.3,5.3,7.3,8.3,12.1,13.1/rA:23FOO1O1NNCCCCC3C3C3C3HHHHHHHHH/rB:;;;;;s2s5;s7;s8;s2s9;s3s5;s4s5s6;s1s11;s6s13;s7;s8;s8;s9;s9;s10;s10;s6;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.0900325 0.5560409 0.4068347 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= 5253 NPrTT= 27349 LenC2= 4899 LenP2D= 17074. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.52D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 23 MxSgA2= 23. 1 Closed 1 0 1 -744.084222511090 -743.556146644280 0.528075866810 -744.069640634780 -0.513493990500 -744.392091424883 -0.322450790103 -744.387320089968 0.004771334915 -744.394524577837 -0.007204487869 -744.397746874216 -0.003222296379 -744.397774274358 -0.000027400142 -744.397786639280 -0.000012364922 -744.397788793084 -0.000002153804 -744.397837524906 -0.000048731821 -744.397837663593 -0.000000138687 -744.397837653010 0.000000010583 -744.397837701754 -0.000000048744 -744.397837704042 -0.000000002288 -744.397837704361 -0.000000000319 -744.397837704379 -0.000000000018 -744.397837704384 -0.000000000005 -744.397837704 18 7.411208420554e+02 -3.614409954951e+03 1.194273327416e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001361. IVT= 95960 IEndB= 95960 NGot= 2818572288 MDV= 2739580688 LenX= 2739580688 LenY= 2739555283 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= 12561 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 2818571896 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80912363. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 7.66D-15 1.39D-09 XBig12= 2.80D+02 8.25D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 7.66D-15 1.39D-09 XBig12= 1.13D+02 1.67D+00. 69 vectors produced by pass 2 Test12= 7.66D-15 1.39D-09 XBig12= 6.58D-01 1.01D-01. 69 vectors produced by pass 3 Test12= 7.66D-15 1.39D-09 XBig12= 4.22D-04 3.76D-03. 54 vectors produced by pass 4 Test12= 7.66D-15 1.39D-09 XBig12= 1.39D-07 3.82D-05. 9 vectors produced by pass 5 Test12= 7.66D-15 1.39D-09 XBig12= 3.08D-11 1.01D-06. 2 vectors produced by pass 6 Test12= 7.66D-15 1.39D-09 XBig12= 4.47D-15 7.98D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 341 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 106.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 133.458 -9.659 118.955 0.676 0.660 65.649 220.422 -39.838 286.022 1.024 -4.341 104.362 (Enter /mnt/data/applications/G09/g09/l716.exe) PT709S 2017-07-18T10:21:36.000+02:00 -24.29823 -18.76635 -18.76548 -18.76408 -14.08928 -14.07530 -10.06509 -10.03788 -10.01565 -9.99789 -9.99314 -9.93519 -9.90832 -9.90491 -1.13007 -1.00612 -0.97576 -0.94384 -0.91728 -0.86820 -0.74855 -0.71670 -0.68908 -0.63765 -0.62435 -0.56845 -0.54984 -0.54079 -0.52757 -0.47742 -0.46183 -0.45337 -0.44602 -0.44162 -0.42204 -0.40518 -0.39087 -0.38373 -0.37965 -0.37362 -0.35184 -0.34554 -0.33843 -0.32556 -0.31667 -0.30425 -0.27755 -0.25705 -0.25357 -0.23157 -0.22746 -0.20919 -0.09806 -0.05251 -0.00294 0.03472 0.04907 0.06446 0.07768 0.08197 0.09483 0.10360 0.11494 0.12173 0.12259 0.13104 0.14247 0.17467 0.17991 0.19932 0.20391 0.20808 0.21281 0.21653 0.22733 0.23221 0.24516 0.25435 0.26000 0.27218 0.28036 0.28755 0.30204 0.30565 0.32178 0.33266 0.33609 0.34741 0.35108 0.36743 0.38329 0.39000 0.40425 0.41266 0.43364 0.43895 0.45088 0.45804 0.47098 0.50336 0.50700 0.52752 0.54224 0.56066 0.57057 0.62146 0.63854 0.68345 0.71187 0.75520 0.76184 0.77193 0.78646 0.82475 0.83271 0.86252 0.87987 0.88914 0.90874 0.91791 0.92740 0.93874 0.95790 0.97019 0.98764 1.01001 1.04764 1.07006 1.09464 1.11892 1.12394 1.12998 1.16938 1.17265 1.20738 1.23711 1.25213 1.33810 1.40947 1.51277 1.65531 1.69292 1.78434 1.92502 22.25272 22.36683 22.46466 22.52277 22.54999 22.59607 22.60889 22.65789 31.41290 31.47919 41.52259 41.53415 41.56899 52.96912 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 F O O O N N C C C C C C C C H H H H H H H H H -0.162943 -0.243316 -0.230602 -0.256064 -0.242636 -0.365112 -0.004194 -0.483030 -0.440047 -0.289149 0.204424 0.228223 0.201414 -0.238254 0.265122 0.266119 0.239339 0.227075 0.227527 0.218545 0.239889 0.357196 0.280475 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 F O O O N N C C C C C C C C -0.162943 -0.243316 -0.230602 -0.256064 -0.242636 -0.007915 0.260928 0.022427 0.014554 0.169285 0.204424 0.228223 0.201414 0.042221 0.00000 -8.32207358e-01 5.62070150e-01 6.31354069e-01 1.33457568e+02 -9.65877098e+00 1.18955323e+02 6.76129669e-01 6.60144868e-01 6.56487253e+01 -9.6788 -0.0014 -0.0010 -0.0010 7.7803 10.7024 62.0016 71.5761 99.3063 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 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