Gaussian 09 GINC-KIMIK2073 CBGUSER 000210852 EM64L-G09RevD.01 20-Nov-2017 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 534.81521 0 1 AuxInfo=1/0/N:10,14,7,11,15,8,9,12,13,2,3,1,6,4,5/CRV:2.3,4.3,5.3,6.3,7.3,8.3,9.3,15.1/rA:23IIIOO1NCC3C3CC3C3C3C3C3HHHHHHHH/rB:;;;;;;s7;s1s8;s7;s2s8;s6s9;s4s5s7;s11;s3s12s14;s7;s10;s10;s10;s14;s6;s6;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15725.inp" -scrdir="/scratch/" chk=000210852.chk nprocshared=4 mem=3GB #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 000210852 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 127 127 127 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 126.9004000 126.9004000 126.9004000 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 5 5 0 0 2 0 0 0 0 0 0 0 0 0 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 1 2 3 4 4 5 6 6 6 7 7 7 7 8 8 9 10 10 10 11 12 14 14 9 11 15 13 23 13 12 21 22 8 10 13 16 9 11 12 17 18 19 14 15 15 20 2.1141 2.1026 2.1016 1.3776 0.9944 1.2068 1.3754 1.0132 1.0127 1.5142 1.5286 1.5175 1.1391 1.4013 1.4039 1.4242 1.0971 1.1007 1.0998 1.3975 1.4236 1.3851 1.0992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 12 12 21 8 8 8 10 10 13 7 7 9 1 1 8 7 7 7 17 17 18 2 2 8 6 6 9 4 4 5 11 11 15 3 3 12 4 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 23 21 22 22 10 13 16 13 16 16 9 11 11 8 12 12 17 18 19 18 19 19 8 14 14 9 15 15 5 7 7 15 20 20 12 14 14 112.6051 120.7842 121.4505 117.6817 110.4447 114.4574 109.5581 110.7458 107.7866 103.4369 120.1758 121.6009 118.2026 120.2414 118.0441 121.7084 111.0673 112.2055 111.0238 107.7782 108.0121 106.5336 123.8385 114.7209 121.44 121.8952 120.3493 117.754 119.8119 110.1209 129.6136 120.1031 119.8742 120.0226 122.5901 116.6623 120.7476 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 21 21 22 22 10 10 13 13 16 16 8 8 8 13 13 13 16 16 16 8 8 10 10 16 16 7 7 11 11 7 7 9 9 1 1 8 8 2 2 8 8 6 6 9 9 11 11 20 20 4 4 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 13 13 12 12 12 12 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 5 7 9 15 9 15 9 11 9 11 9 11 17 18 19 17 18 19 17 18 19 4 5 4 5 4 5 1 12 1 12 2 14 2 14 6 15 6 15 15 20 15 20 3 14 3 14 3 12 3 12 7.2762 -179.7274 178.6304 -1.8148 2.0318 -178.4134 100.8884 -77.4269 -133.3189 48.3658 -17.6929 163.9917 -64.0776 56.6303 175.7203 168.0657 -71.2264 47.8636 55.5786 176.2864 -64.6236 41.4182 -146.4752 167.0535 -20.8399 -77.7108 94.3958 -1.7574 179.1575 176.6144 -2.4707 0.9017 -179.3971 -177.4457 2.2554 1.6923 -177.8736 -179.2032 1.2309 178.9226 -1.0506 -0.8041 179.2227 0.6715 -179.2847 -179.7556 0.2882 179.544 -0.4974 -0.4829 179.4757 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 121 138 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= 5356 NPrTT= 26172 LenC2= 5128 LenP2D= 17570. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 169 RedAO= T EigKep= 3.64D-04 NBF= 169 NBsUse= 169 1.00D-06 EigRej= -1.00D+00 NBFU= 169 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00387 0.00501 0.00950 0.01453 0.01775 0.01883 0.01904 0.01955 0.01987 0.02015 0.02018 0.02044 0.02144 0.02206 0.03512 0.04184 0.04721 0.05548 0.05726 0.05862 0.06302 0.12638 0.13925 0.14175 0.15029 0.15832 0.16000 0.16001 0.16009 0.16032 0.16106 0.19227 0.20142 0.22057 0.23088 0.24217 0.24992 0.24997 0.25027 0.25107 0.26931 0.29475 0.29779 0.30145 0.31034 0.33562 0.33694 0.33805 0.33997 0.34625 0.39655 0.41585 0.42645 0.45439 0.45513 0.46074 0.47371 0.48390 0.49063 0.49773 0.52626 0.60100 0.94559 RFO step: Lambda=-9.50397611D-07. 1 2 0.00079389 0.00000033 0.00000083 0.00000080 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 4.12136 4.08286 4.07527 2.64636 1.88143 2.36028 2.60950 1.92430 1.92300 2.88910 2.92594 2.89386 2.09730 2.68948 2.69312 2.71439 2.08564 2.08223 2.08403 2.66355 2.70149 2.64754 2.06262 1.90355 2.09349 2.10812 2.08148 1.96972 2.00906 1.87048 1.95314 1.85921 1.78377 2.11536 2.13928 2.02734 2.09790 2.01605 2.16921 1.91431 1.95036 1.91628 1.89615 1.90300 1.88290 2.14902 2.00865 2.12550 2.14540 2.11640 2.02139 2.13358 1.94492 2.19834 2.09625 2.09670 2.09024 2.09700 2.05966 2.12652 0.05400 3.08141 3.13946 -0.00245 0.01297 -3.12894 1.78450 -1.30231 -2.22725 0.96912 -0.25677 2.93960 -1.06234 1.04152 3.13008 2.92137 -1.25795 0.83061 0.98558 3.08945 -1.10518 0.63632 -2.62459 2.91578 -0.34513 -1.38442 1.63785 0.02665 -3.10734 3.11681 -0.01718 -0.04084 3.10837 -3.13023 0.01898 0.01218 -3.12910 -3.13669 0.00521 3.13937 -0.00267 -0.00926 3.13189 0.00552 -3.13551 -3.13637 0.00578 3.13830 -0.00384 -0.00285 3.13819 -0.00011 -0.00006 -0.00001 0.00008 -0.00001 0.00018 0.00003 0.00002 0.00004 -0.00001 0.00002 0.00021 -0.00012 -0.00003 -0.00004 -0.00023 0.00005 0.00005 0.00004 0.00005 0.00013 0.00006 0.00003 0.00007 0.00001 0.00000 -0.00001 -0.00006 0.00007 -0.00003 0.00000 0.00003 -0.00001 0.00004 -0.00006 0.00002 0.00016 -0.00019 0.00004 -0.00001 -0.00003 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00002 -0.00002 -0.00035 0.00031 0.00004 0.00007 -0.00003 -0.00004 -0.00001 0.00001 0.00000 0.00012 -0.00004 -0.00008 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 0.00003 0.00003 0.00002 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 0.00002 -0.00003 0.00000 0.00000 0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00028 -0.00026 -0.00011 0.00049 0.00007 0.00014 0.00005 0.00004 0.00003 0.00022 -0.00007 0.00040 -0.00019 0.00015 -0.00028 -0.00021 0.00006 0.00008 0.00001 0.00006 0.00012 -0.00006 0.00004 -0.00012 -0.00007 -0.00004 0.00008 -0.00009 0.00018 -0.00059 -0.00002 0.00069 -0.00017 -0.00025 0.00028 -0.00003 0.00022 -0.00013 -0.00010 -0.00009 -0.00048 0.00013 0.00016 0.00015 0.00015 -0.00029 0.00012 0.00018 -0.00040 0.00029 0.00011 0.00004 -0.00019 0.00018 -0.00015 0.00008 0.00006 -0.00006 0.00009 -0.00003 -0.00060 -0.00016 -0.00028 -0.00040 0.00082 0.00071 -0.00088 -0.00083 -0.00082 -0.00077 -0.00131 -0.00126 -0.00001 -0.00019 -0.00023 -0.00017 -0.00035 -0.00038 -0.00034 -0.00052 -0.00055 0.00074 0.00119 0.00076 0.00121 0.00146 0.00192 -0.00059 -0.00039 -0.00063 -0.00043 0.00149 0.00052 0.00154 0.00057 -0.00002 0.00009 -0.00021 -0.00010 -0.00108 -0.00101 -0.00018 -0.00011 0.00060 0.00063 0.00049 0.00052 -0.00037 -0.00040 -0.00044 -0.00047 -0.00042 0.00002 0.00008 -0.00029 -0.00010 -0.00004 0.00008 0.00001 0.00006 -0.00025 0.00016 0.00025 -0.00016 -0.00020 0.00017 -0.00011 0.00007 0.00006 0.00011 0.00011 0.00020 0.00024 0.00002 0.00060 0.00014 0.00012 -0.00024 -0.00023 0.00011 0.00010 0.00010 -0.00052 0.00044 0.00021 -0.00043 0.00020 0.00012 -0.00018 0.00005 0.00010 0.00031 0.00003 -0.00016 -0.00015 -0.00016 0.00033 -0.00001 -0.00032 -0.00063 0.00056 0.00007 0.00033 0.00000 -0.00030 0.00025 -0.00012 -0.00013 0.00049 -0.00024 -0.00024 0.00013 0.00040 0.00016 0.00017 -0.00110 -0.00109 0.00092 0.00114 0.00095 0.00118 0.00162 0.00184 -0.00014 -0.00007 -0.00005 -0.00019 -0.00012 -0.00009 -0.00047 -0.00040 -0.00038 -0.00085 -0.00051 -0.00098 -0.00064 -0.00130 -0.00097 0.00036 0.00046 0.00013 0.00023 -0.00117 -0.00079 -0.00095 -0.00058 0.00044 0.00043 0.00035 0.00034 0.00069 0.00067 0.00034 0.00033 -0.00058 -0.00062 -0.00057 -0.00060 0.00025 0.00029 0.00027 0.00030 -0.00069 -0.00024 -0.00003 0.00020 -0.00003 0.00010 0.00013 0.00005 0.00009 -0.00003 0.00009 0.00065 -0.00035 -0.00006 -0.00011 -0.00032 0.00013 0.00014 0.00011 0.00017 0.00031 0.00018 0.00006 0.00048 0.00007 0.00008 -0.00015 -0.00032 0.00030 -0.00048 0.00008 0.00018 0.00027 -0.00004 -0.00015 0.00018 0.00035 -0.00031 -0.00004 0.00001 -0.00018 0.00017 0.00000 0.00001 -0.00001 0.00004 0.00011 -0.00015 -0.00103 0.00085 0.00017 0.00038 -0.00019 -0.00011 0.00011 -0.00004 -0.00007 0.00042 -0.00015 -0.00027 -0.00048 0.00024 -0.00012 -0.00023 -0.00027 -0.00038 0.00004 0.00032 0.00013 0.00041 0.00031 0.00058 -0.00016 -0.00026 -0.00027 -0.00036 -0.00047 -0.00048 -0.00081 -0.00092 -0.00093 -0.00012 0.00068 -0.00022 0.00057 0.00016 0.00095 -0.00023 0.00007 -0.00049 -0.00020 0.00032 -0.00027 0.00059 -0.00001 0.00042 0.00052 0.00014 0.00024 -0.00040 -0.00034 0.00016 0.00022 0.00003 0.00002 -0.00007 -0.00008 -0.00012 -0.00011 -0.00018 -0.00017 4.12067 4.08263 4.07524 2.64656 1.88140 2.36039 2.60963 1.92435 1.92308 2.88907 2.92603 2.89450 2.09696 2.68942 2.69301 2.71406 2.08577 2.08237 2.08414 2.66372 2.70180 2.64773 2.06268 1.90403 2.09357 2.10820 2.08133 1.96940 2.00936 1.86999 1.95322 1.85939 1.78404 2.11531 2.13913 2.02752 2.09825 2.01574 2.16917 1.91432 1.95018 1.91645 1.89615 1.90300 1.88290 2.14906 2.00876 2.12535 2.14437 2.11725 2.02156 2.13396 1.94473 2.19823 2.09635 2.09666 2.09017 2.09742 2.05951 2.12625 0.05352 3.08166 3.13934 -0.00268 0.01270 -3.12932 1.78454 -1.30199 -2.22712 0.96953 -0.25646 2.94019 -1.06250 1.04126 3.12980 2.92101 -1.25842 0.83013 0.98477 3.08853 -1.10611 0.63620 -2.62392 2.91556 -0.34456 -1.38426 1.63880 0.02642 -3.10727 3.11632 -0.01738 -0.04051 3.10810 -3.12964 0.01897 0.01261 -3.12858 -3.13655 0.00545 3.13898 -0.00301 -0.00910 3.13210 0.00554 -3.13549 -3.13645 0.00570 3.13818 -0.00395 -0.00302 3.13803 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000354 0.000071 0.003201 0.000794 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.934435e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 4 4 5 6 6 6 7 7 7 7 8 8 9 10 10 10 11 12 14 14 9 11 15 13 23 13 12 21 22 8 10 13 16 9 11 12 17 18 19 14 15 15 20 2.1809 2.1606 2.1565 1.4004 0.9956 1.249 1.3809 1.0183 1.0176 1.5288 1.5483 1.5314 1.1098 1.4232 1.4251 1.4364 1.1037 1.1019 1.1028 1.4095 1.4296 1.401 1.0915 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 13 12 12 21 8 8 8 10 10 13 7 7 9 1 1 8 7 7 7 17 17 18 2 2 8 6 6 9 4 4 5 11 11 15 3 3 12 4 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 23 21 22 22 10 13 16 13 16 16 9 11 11 8 12 12 17 18 19 18 19 19 8 14 14 9 15 15 5 7 7 15 20 20 12 14 14 109.0653 119.9482 120.7861 119.26 112.8565 115.1108 107.1704 111.9068 106.5249 102.2025 121.2011 122.5718 116.1581 120.2011 115.5109 124.2867 109.682 111.7473 109.7949 108.6416 109.0336 107.8825 123.1298 115.087 121.7819 122.9222 121.2605 115.8172 122.2449 111.4356 125.9558 120.1062 120.1319 119.7619 120.1492 118.0099 121.8408 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 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 23 23 21 21 22 22 10 10 13 13 16 16 8 8 8 13 13 13 16 16 16 8 8 10 10 16 16 7 7 11 11 7 7 9 9 1 1 8 8 2 2 8 8 6 6 9 9 11 11 20 4 4 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 13 13 12 12 12 12 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 5 7 9 15 9 15 9 11 9 11 9 11 17 18 19 17 18 19 17 18 19 4 5 4 5 4 5 1 12 1 12 2 14 2 14 6 15 6 15 15 20 15 20 3 14 3 14 3 12 3 3.0938 176.552 179.878 -0.1405 0.7434 -179.2751 102.2444 -74.6168 -127.6122 55.5266 -14.7119 168.4269 -60.8678 59.675 179.3402 167.3822 -72.075 47.5902 56.4697 177.0125 -63.3223 36.4585 -150.378 167.0618 -19.7747 -79.3214 93.8421 1.527 -178.0374 178.5803 -0.9842 -2.3397 178.0964 -179.3487 1.0874 0.6981 -179.2844 -179.719 0.2985 179.8727 -0.1529 -0.5305 179.4438 0.3162 -179.6515 -179.701 0.3313 179.8114 -0.2203 -0.1631 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 534.81521 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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 1.03788 0.97965 1.05549 0.73148 1.05512 0.79900 0.32118 0.83440 0.02460 0.01103 0.02998 1.03764 0.97278 0.91667 0.86427 1.06274 0.56524 0.52476 0.84566 0.02018 0.02350 0.03309 1.03641 0.97172 0.77443 1.00775 1.05840 0.37186 0.74122 0.84217 0.01247 0.02669 0.02973 1.13230 0.85943 0.94924 0.87796 1.22060 1.24127 1.00602 0.42485 0.47976 0.20872 1.13245 0.85921 0.97446 0.82773 1.07558 1.03722 1.30006 0.19158 0.34380 0.43607 1.15902 0.83135 0.81401 0.75700 0.97533 0.98494 1.20522 0.20795 0.21890 0.54404 1.17424 0.81397 0.72157 0.63437 0.85599 0.92043 0.88156 0.05295 0.23644 0.07814 1.17434 0.81386 0.75721 0.33485 0.90966 0.90131 0.79186 -0.13845 -0.57175 0.11161 1.17437 0.81388 0.72311 0.82430 0.91504 0.77533 0.88693 0.31279 0.09543 0.33235 1.17420 0.81432 0.72335 0.69411 0.93407 0.93980 0.85207 0.20962 0.21212 0.12486 1.17438 0.81384 0.72997 0.75436 0.85617 0.85766 0.86653 0.18782 0.07814 0.30802 1.17437 0.81400 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AuxInfo=1/0/N:10,14,7,11,15,8,9,12,13,2,3,1,6,4,5/CRV:2.3,4.3,5.3,6.3,7.3,8.3,9.3,15.1/rA:23IIIOO1NCC3C3CC3C3C3C3C3HHHHHHHH/rB:;;;;;;s7;s1s8;s7;s2s8;s6s9;s4s5s7;s11;s3s12s14;s7;s10;s10;s10;s14;s6;s6;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.305006 0.000000 6.179942 6.034494 0.000000 4.655999 3.625587 6.951153 0.000000 5.526705 3.786813 8.503056 2.321110 0.000000 3.229268 6.397543 3.301021 5.889969 7.360402 0.000000 3.362480 3.468930 6.546909 2.423556 2.480163 5.045911 0.000000 3.147181 3.172491 5.018553 2.821245 3.722994 3.792667 1.528845 0.000000 2.180929 4.470195 4.452013 3.746227 4.918137 2.475101 2.572408 1.423211 0.000000 4.148474 3.732146 7.261311 3.779102 2.903735 5.877895 1.548340 2.563915 3.532296 0.000000 4.463561 2.160558 4.415227 3.259420 4.202743 4.243066 2.591203 1.425136 2.417616 3.311247 0.000000 3.085133 5.017859 3.129082 4.780908 6.187085 1.380886 3.920151 2.528237 1.436391 4.783889 2.862219 0.000000 4.520083 3.326419 7.350394 1.400393 1.249008 6.148313 1.531364 2.582543 3.737400 2.551807 3.187233 4.980228 0.000000 4.975871 3.039251 3.074303 4.360387 5.582395 3.734230 3.889037 2.476613 2.796143 4.579750 1.409492 2.473818 4.529981 0.000000 4.425532 4.383116 2.156542 4.991372 6.416200 2.449350 4.391109 2.862873 2.428048 5.170670 2.435280 1.429567 5.253997 1.401020 0.000000 2.624513 4.554274 6.961755 2.745893 2.931295 4.946995 1.109846 2.137979 2.614753 2.146313 3.456284 4.048368 2.072512 4.610493 4.832008 0.000000 3.744852 4.488361 7.118898 4.594520 3.949567 5.494909 2.183241 2.821148 3.392104 1.103674 3.689793 4.562192 3.491030 4.757010 5.107094 2.447242 0.000000 5.012313 3.031694 7.136769 4.108628 3.161970 6.255398 2.208102 2.842696 3.989471 1.101869 3.093667 5.053337 2.926010 4.324163 5.142468 3.085079 1.791552 0.000000 4.718527 4.406854 8.338583 4.069598 2.610425 6.825272 2.184057 3.509057 4.454070 1.102821 4.289958 5.780099 2.706036 5.614339 6.227971 2.494756 1.796717 1.782302 0.000000 6.067202 3.046723 3.106496 5.019763 6.174514 4.608950 4.762986 3.461099 3.887636 5.341343 2.173156 3.456584 5.226728 1.091494 2.161574 5.579106 5.586615 4.901334 6.349721 0.000000 4.231887 6.931882 2.746755 6.681158 8.233911 1.018296 5.953341 4.610092 3.389454 6.758538 4.828240 2.085119 7.012236 4.047524 2.652921 5.927181 6.373629 7.042356 7.743236 4.747611 0.000000 2.677742 7.002506 4.302927 6.085691 7.478308 1.017606 5.151682 4.121448 2.702852 5.974442 4.847822 2.093043 6.295331 4.562016 3.373796 4.835539 5.509619 6.509403 6.828207 5.507305 1.756533 0.000000 5.563559 4.040197 7.730862 0.995610 2.395386 6.817171 3.289001 3.791502 4.734284 4.505091 4.078801 5.723110 1.965499 5.143793 5.852905 3.584055 5.407481 4.766086 4.629456 5.681452 7.579051 7.013221 0.000000 0.1773038 0.1427987 0.0828888 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 167 167 167 167 167 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= 5356 NPrTT= 26172 LenC2= 5114 LenP2D= 17442. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 169 RedAO= T EigKep= 4.05D-04 NBF= 169 NBsUse= 169 1.00D-06 EigRej= -1.00D+00 NBFU= 169 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 167 167 167 167 167 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -586.257052639525 -586.349352251015 -0.092299611489 -586.452895965928 -0.103543714913 -585.744146349405 0.708749616523 -586.435766505700 -0.691620156295 -586.522596119189 -0.086829613489 -586.523414977579 -0.000818858389 -586.523528435718 -0.000113458139 -586.523550741645 -0.000022305927 -586.523554043250 -0.000003301605 -586.523554189860 -0.000000146610 -586.523554212081 -0.000000022221 -586.523554215450 -0.000000003370 -586.523554216053 -0.000000000602 -586.523554216095 -0.000000000042 -586.523554216085 0.000000000010 -586.523554216 16 5.605477167370e+02 -3.127495756288e+03 1.093787836905e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=105746517. IVT= 106307 IEndB= 106307 NGot= 402653184 MDV= 299363083 LenX= 299363083 LenY= 299334081 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= 14365 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.08133674e+00 7.04143832e-01 1.34994835e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 53 53 53 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.001372904 0.016487594 -0.001785966 -0.010899858 -0.015262318 -0.000776803 0.015845538 -0.002470510 0.001831981 0.020771467 0.001010112 0.022350051 -0.065076728 -0.012498720 -0.021438796 0.005138103 0.004308507 0.000632123 -0.005742118 0.011849598 -0.003632803 -0.014971831 0.007317320 0.003329236 0.008052803 -0.008390278 0.002080708 -0.007177482 -0.000028318 -0.010846666 0.004832389 -0.004067751 0.000509149 0.010258739 0.004453621 -0.000816885 0.041513454 0.013697920 0.015648379 -0.001170290 -0.014669083 0.000627479 -0.004065606 0.005719964 -0.000284032 0.001255547 -0.017751820 -0.002203825 0.003327928 0.002935382 -0.001762057 0.000942156 -0.001477100 0.000772972 -0.002700498 0.001518388 0.000882153 -0.000673891 0.004978688 -0.000630541 0.003757632 -0.003087337 0.000377226 -0.002238629 0.004023523 -0.000769073 -0.002351729 0.001402618 -0.004094010 0.065076728 0.012361712 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -586.535340603161 -586.535400889911 -0.000060286750 -586.535399275569 0.000001614342 -586.535401642561 -0.000002366992 -586.535401783549 -0.000000140987 -586.535401830683 -0.000000047135 -586.535401834805 -0.000000004122 -586.535401835451 -0.000000000646 -586.535401835491 -0.000000000041 -586.535401835490 0.000000000001 -586.535401835 10 5.598972784915e+02 -3.098498975656e+03 1.079649923053e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=105746517. IVT= 106307 IEndB= 106307 NGot= 402653184 MDV= 299363083 LenX= 299363083 LenY= 299334081 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= 14365 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.812853 -18.769783 -14.030496 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0.460820 0.468790 0.480977 0.493443 0.510960 0.528572 0.542733 0.561236 0.564350 0.611587 0.614067 0.624178 0.656850 0.696326 0.741803 0.747539 0.758477 0.779685 0.788304 0.796552 0.824989 0.830430 0.842916 0.870296 0.905514 0.923539 0.932069 0.943027 0.972241 0.991071 1.011292 1.024190 1.054077 1.090688 1.110097 1.115193 1.143704 1.165029 1.180825 1.223527 1.228781 1.324794 1.346627 1.396829 1.431113 1.593160 1.726410 13.127402 13.968793 14.098386 22.257110 22.433799 22.533740 22.551436 22.601946 22.643493 22.665026 22.684431 22.783171 31.486011 41.458258 41.544883 29.115827 29.116798 22.045835 15.957528 15.956841 15.956831 15.956626 15.956325 15.955670 15.955969 15.953886 15.956638 2.508275 2.855252 1.803421 1.536365 1.446712 1.310513 1.243322 0.616813 1.057909 0.976462 1.572326 1.390357 1.415993 1.657165 1.331941 1.434379 1.331599 1.485594 1.920073 1.727582 1.276244 1.122006 1.092733 1.419978 1.403001 1.602395 1.287111 1.052222 1.529556 1.186083 1.152657 0.846207 2.352217 0.693638 0.747825 0.676065 0.693950 0.785342 1.909987 1.266099 1.346498 1.272870 1.350253 1.493286 1.370910 2.040001 1.639263 0.476514 0.807999 0.312699 0.378625 0.384316 0.332866 0.270664 0.304869 0.406556 1.234923 1.337704 1.128976 1.181057 1.461822 1.542137 1.707058 1.462151 1.773859 1.261948 1.465469 1.087117 1.266273 1.173600 1.248555 1.368535 1.863749 1.464171 1.511192 1.462519 1.339535 1.254326 1.438988 1.428271 1.418152 1.685671 2.070261 2.078657 1.547612 1.643220 1.795908 2.574050 2.139160 1.962252 2.144847 2.055721 1.766868 1.789483 1.802812 1.883230 1.798217 2.496218 2.680813 2.138748 1.796836 1.961965 2.877761 2.739190 1.845873 2.880233 2.873358 2.183481 2.372194 1.266724 2.128242 2.282872 1.290062 2.029259 2.583355 2.429389 2.238877 2.444334 2.526025 2.534058 2.903221 2.750131 2.817991 2.839682 2.402342 2.593470 2.825817 2.837394 2.557046 2.583514 2.640657 2.626624 2.616887 2.557250 2.152149 2.334876 2.473971 2.740790 2.752081 3.652325 4.789903 5.215030 2.866405 2.976457 3.004008 57.390778 57.393577 57.373416 57.368684 57.393515 57.366245 57.383062 57.367874 57.378383 80.071002 105.852331 105.840542 5.598972784915D+02 PT1891.200S 2017-11-20T13:59:50.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 I I I O O N C C C C C C C C C H H H H H H H H 0.120190 0.133483 0.127143 -0.400148 -0.178164 -0.697760 -0.369654 0.915494 -0.853535 -0.678526 -0.626874 0.896403 0.113004 -0.075908 -0.665898 0.240934 0.234205 0.235841 0.251494 0.268503 0.315057 0.311818 0.382900 0.00000 -9.97442 -9.97007 -9.96446 -9.95729 -9.94325 -9.93770 -9.89415 -1.02032 -0.94001 -0.87503 -0.80818 -0.75509 -0.71701 -0.70341 -0.65998 -0.64692 -0.63995 -0.61748 -0.56749 -0.55861 -0.53558 -0.50544 -0.49663 -0.45561 -0.43729 -0.41875 -0.41618 -0.40643 -0.39075 -0.38387 -0.37567 -0.35610 -0.35163 -0.33699 -0.33107 -0.32133 -0.31892 -0.30838 -0.28883 -0.27905 -0.26200 -0.26075 -0.25618 -0.24208 -0.24140 -0.23856 -0.22453 -0.19413 -0.11118 -0.07078 -0.06736 -0.06479 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33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81285 -18.76978 -14.03050 -10.04343 -9.99262 -9.97442 -9.97007 -9.96446 -9.95729 -9.94325 -9.93770 -9.89415 -1.02032 -0.94001 -0.87503 -0.80818 -0.75509 -0.71701 -0.70341 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.03917 0.97225 1.05370 0.71679 1.05976 0.81255 0.33163 0.85074 0.02404 0.00969 0.03090 1.03828 0.96762 0.91063 0.85526 1.06320 0.58546 0.53358 0.85314 0.02040 0.02276 0.03271 1.03769 0.96758 0.75174 1.01845 1.06006 0.36722 0.76661 0.85062 0.01154 0.02570 0.02974 1.13237 0.85935 0.95479 0.89155 1.19106 1.25428 0.99797 0.40617 0.49275 0.21591 1.13254 0.85914 0.97801 0.85012 1.05402 1.02741 1.29353 0.20834 0.36463 0.44625 1.15903 0.83134 0.81431 0.75796 0.97142 0.98067 1.20534 0.20623 0.21406 0.54338 1.17426 0.81396 0.72294 0.63970 0.84526 0.93227 0.87320 0.05243 0.21935 0.08228 1.17440 0.81391 0.75656 0.38026 0.90118 0.88684 0.78817 -0.13137 -0.51476 0.12608 1.17447 0.81388 0.72789 0.80786 0.90243 0.74467 0.88051 0.26169 0.15055 0.32929 1.17423 0.81434 0.72420 0.70173 0.92979 0.94015 0.84092 0.19885 0.21416 0.12720 1.17447 0.81385 0.73233 0.75322 0.84210 0.83676 0.85648 0.18277 0.09243 0.30215 1.17438 0.81404 0.76691 0.26919 0.87900 0.88692 0.80581 -0.26140 -0.33477 0.13576 1.17471 0.81388 0.80776 0.25863 0.87440 0.71691 0.82058 0.09546 0.18400 0.10093 1.17439 0.81401 0.75998 0.48517 0.89256 0.95437 0.77374 -0.14480 0.18962 0.19632 1.17445 0.81399 0.73232 0.75272 0.78323 0.89038 0.87039 0.14718 0.13997 0.30476 0.50304 0.25491 0.51005 0.26129 0.50791 0.25619 0.50695 0.24259 0.51221 0.21769 0.48622 0.19952 0.48607 0.20187 0.47269 0.14555 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 I I I O O N C C C C C C C C C H H H H H H H H 0.098791 0.116965 0.113054 -0.396202 -0.213988 -0.683742 -0.355664 0.818741 -0.793241 -0.665558 -0.586554 0.864155 0.152738 -0.095365 -0.609385 0.242048 0.228667 0.235899 0.250466 0.270101 0.314253 0.312060 0.381761 0.00000 1.09218393e+00 7.01366047e-01 1.28338574e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7761 1.7827 0.3262 3.3153 -129.4421 -123.0486 -130.5804 3.6248 -2.4196 -2.1493 -1.7517 4.6418 -2.8900 3.6248 -2.4196 -2.1493 -19.5779 73.2377 31.4090 -38.8271 33.2803 21.8857 -79.2534 16.3323 3.1039 2.0200 -4884.9702 -2824.0117 -508.7424 69.1362 -52.7472 106.0627 86.3523 -123.5876 98.1891 -1220.0098 -879.7458 -626.0448 18.5764 -12.7612 20.6842 0 -586.5354018 9.39E-9 6.219E-5 -1.302383,3.451053,-2.1486699,2.694983,-1.7988892,-1.5979748 C01 [X(C9H8I3N1O2)] 1.0921839 0.701366 0.1283386 @ 0.000107259 -0.000090489 0.000019947 0.000031356 0.000048004 -0.000033143 -0.000022828 -0.000043690 -0.000001826 0.000019238 -0.000037491 0.000040600 -0.000162064 -0.000048690 -0.000086007 -0.000161971 0.000156190 0.000000898 0.000067032 0.000089029 -0.000064163 0.000112096 0.000032843 -0.000009504 0.000083084 0.000094471 0.000013892 0.000006433 0.000015542 -0.000008045 -0.000129783 -0.000005989 -0.000002682 -0.000093922 -0.000075674 0.000001423 -0.000050376 0.000055524 0.000160802 -0.000015018 -0.000020535 -0.000009535 0.000069212 -0.000074408 -0.000003822 0.000059996 -0.000117238 -0.000011381 0.000035829 0.000039961 -0.000020469 0.000013659 -0.000044971 0.000000533 -0.000033793 0.000020593 -0.000005518 0.000007700 -0.000030116 -0.000012788 0.000027719 -0.000003825 0.000012791 0.000003233 0.000038091 -0.000003289 0.000025910 0.000002869 0.000021284 534.81521 AuxInfo=1/0/N:10,14,7,11,15,8,9,12,13,2,3,1,6,4,5/CRV:2.3,4.3,5.3,6.3,7.3,8.3,9.3,15.1/rA:23IIIOO1NCC3C3CC3C3C3C3C3HHHHHHHH/rB:;;;;;;s7;s1s8;s7;s2s8;s6s9;s4s5s7;s11;s3s12s14;s7;s10;s10;s10;s14;s6;s6;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000210852 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H8I3NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 534.81521 0 1 AuxInfo=1/0/N:10,14,7,11,15,8,9,12,13,2,3,1,6,4,5/CRV:2.3,4.3,5.3,6.3,7.3,8.3,9.3,15.1/rA:23IIIOO1NCC3C3CC3C3C3C3C3HHHHHHHH/rB:;;;;;;s7;s1s8;s7;s2s8;s6s9;s4s5s7;s11;s3s12s14;s7;s10;s10;s10;s14;s6;s6;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16303.inp" -scrdir="/scratch/" chk=000210852-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 000210852 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 127 127 127 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 126.9004000 126.9004000 126.9004000 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 5 5 0 0 2 0 0 0 0 0 0 0 0 0 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| 0.000244 0.000087 0.026680 0.009372 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.048014e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 872.4163824179 169 377 169 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 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 0 534.81521 AuxInfo=1/0/N:10,14,7,11,15,8,9,12,13,2,3,1,6,4,5/CRV:2.3,4.3,5.3,6.3,7.3,8.3,9.3,15.1/rA:23IIIOO1NCC3C3CC3C3C3C3C3HHHHHHHH/rB:;;;;;;s7;s1s8;s7;s2s8;s6s9;s4s5s7;s11;s3s12s14;s7;s10;s10;s10;s14;s6;s6;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.305005 0.000000 6.179942 6.034494 0.000000 4.655999 3.625587 6.951153 0.000000 5.526705 3.786813 8.503056 2.321110 0.000000 3.229268 6.397543 3.301021 5.889970 7.360402 0.000000 3.362479 3.468930 6.546909 2.423556 2.480163 5.045911 0.000000 3.147181 3.172491 5.018552 2.821246 3.722995 3.792666 1.528846 0.000000 2.180929 4.470194 4.452013 3.746227 4.918137 2.475101 2.572408 1.423210 0.000000 4.148473 3.732146 7.261311 3.779101 2.903734 5.877895 1.548340 2.563915 3.532296 0.000000 4.463561 2.160558 4.415227 3.259420 4.202743 4.243066 2.591203 1.425136 2.417615 3.311248 0.000000 3.085133 5.017859 3.129082 4.780909 6.187086 1.380886 3.920152 2.528236 1.436392 4.783890 2.862219 0.000000 4.520083 3.326419 7.350394 1.400392 1.249009 6.148313 1.531364 2.582543 3.737399 2.551807 3.187233 4.980227 0.000000 4.975870 3.039251 3.074303 4.360387 5.582395 3.734231 3.889037 2.476613 2.796143 4.579751 1.409491 2.473818 4.529981 0.000000 4.425531 4.383116 2.156542 4.991372 6.416200 2.449350 4.391109 2.862872 2.428048 5.170670 2.435279 1.429567 5.253997 1.401020 0.000000 2.624512 4.554274 6.961755 2.745894 2.931296 4.946995 1.109846 2.137980 2.614753 2.146312 3.456285 4.048368 2.072512 4.610493 4.832008 0.000000 3.744851 4.488361 7.118899 4.594520 3.949568 5.494910 2.183241 2.821149 3.392104 1.103674 3.689793 4.562192 3.491030 4.757011 5.107094 2.447242 0.000000 5.012313 3.031694 7.136769 4.108628 3.161970 6.255398 2.208102 2.842696 3.989470 1.101869 3.093668 5.053338 2.926010 4.324164 5.142468 3.085079 1.791552 0.000000 4.718527 4.406854 8.338583 4.069597 2.610425 6.825272 2.184057 3.509058 4.454070 1.102821 4.289959 5.780099 2.706036 5.614340 6.227971 2.494756 1.796717 1.782302 0.000000 6.067202 3.046723 3.106495 5.019763 6.174514 4.608950 4.762986 3.461099 3.887636 5.341344 2.173156 3.456584 5.226728 1.091493 2.161573 5.579106 5.586615 4.901335 6.349721 0.000000 4.231887 6.931882 2.746755 6.681158 8.233912 1.018296 5.953342 4.610091 3.389454 6.758538 4.828240 2.085119 7.012236 4.047524 2.652921 5.927181 6.373630 7.042357 7.743236 4.747611 0.000000 2.677742 7.002506 4.302927 6.085691 7.478308 1.017606 5.151682 4.121447 2.702852 5.974442 4.847822 2.093043 6.295330 4.562016 3.373796 4.835539 5.509620 6.509403 6.828207 5.507304 1.756533 0.000000 5.563559 4.040197 7.730861 0.995610 2.395386 6.817171 3.289002 3.791502 4.734283 4.505091 4.078801 5.723110 1.965500 5.143793 5.852904 3.584056 5.407481 4.766085 4.629456 5.681452 7.579051 7.013221 0.000000 C9H8I3NO2 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 0 534.81521 AuxInfo=1/0/N:10,14,7,11,15,8,9,12,13,2,3,1,6,4,5/CRV:2.3,4.3,5.3,6.3,7.3,8.3,9.3,15.1/rA:23IIIOO1NCC3C3CC3C3C3C3C3HHHHHHHH/rB:;;;;;;s7;s1s8;s7;s2s8;s6s9;s4s5s7;s11;s3s12s14;s7;s10;s10;s10;s14;s6;s6;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.1773038 0.1427987 0.0828888 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= 5356 NPrTT= 26172 LenC2= 5114 LenP2D= 17442. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 169 RedAO= T EigKep= 4.05D-04 NBF= 169 NBsUse= 169 1.00D-06 EigRej= -1.00D+00 NBFU= 169 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 167 167 167 167 167 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -586.282155009396 -586.310189531866 -0.028034522469 -586.284109379114 0.026080152752 -586.107856627623 0.176252751491 -586.524716722095 -0.416860094472 -586.530074353207 -0.005357631111 -586.534262865313 -0.004188512106 -586.535343717035 -0.001080851722 -586.535385880726 -0.000042163691 -586.535388790775 -0.000002910049 -586.535389416715 -0.000000625940 -586.535389457198 -0.000000040483 -586.535389464943 -0.000000007744 -586.535389465754 -0.000000000811 -586.535389465942 -0.000000000188 -586.535389465962 -0.000000000020 -586.535389465962 0.000000000000 -586.535389466 17 5.598971108246e+02 -3.098498562354e+03 1.079649679645e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=105746789. IVT= 106579 IEndB= 106579 NGot= 402653184 MDV= 299362811 LenX= 299362811 LenY= 299333809 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= 14365 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 402652781 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=105647347. 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= 14365 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 8.54D-15 1.39D-09 XBig12= 4.99D+02 8.76D+00. AX will form 72 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.54D-15 1.39D-09 XBig12= 1.26D+02 3.12D+00. 69 vectors produced by pass 2 Test12= 8.54D-15 1.39D-09 XBig12= 5.26D-01 8.90D-02. 69 vectors produced by pass 3 Test12= 8.54D-15 1.39D-09 XBig12= 4.71D-04 2.18D-03. 59 vectors produced by pass 4 Test12= 8.54D-15 1.39D-09 XBig12= 1.33D-07 3.04D-05. 15 vectors produced by pass 5 Test12= 8.54D-15 1.39D-09 XBig12= 1.79D-11 4.13D-07. 3 vectors produced by pass 6 Test12= 8.54D-15 1.39D-09 XBig12= 3.82D-15 6.55D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 356 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 255.415 5.706 231.443 6.894 -0.864 83.715 456.303 27.104 434.709 22.489 1.137 126.307 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1303.800S 2017-11-20T14:05:23.000+01:00 -18.81286 -18.76979 -14.03050 -10.04344 -9.99263 -9.97442 -9.97008 -9.96446 -9.95729 -9.94325 -9.93770 -9.89416 -1.02032 -0.94001 -0.87503 -0.80818 -0.75509 -0.71701 -0.70341 -0.65999 -0.64692 -0.63995 -0.61749 -0.56749 -0.55861 -0.53558 -0.50544 -0.49664 -0.45561 -0.43729 -0.41875 -0.41618 -0.40643 -0.39075 -0.38388 -0.37568 -0.35611 -0.35164 -0.33699 -0.33107 -0.32133 -0.31892 -0.30838 -0.28883 -0.27905 -0.26201 -0.26075 -0.25618 -0.24209 -0.24138 -0.23856 -0.22453 -0.19413 -0.11120 -0.07078 -0.06737 -0.06480 -0.05014 -0.04894 0.01055 0.01780 0.02614 0.03369 0.03819 0.04068 0.04441 0.04790 0.05261 0.06647 0.07406 0.08163 0.10148 0.12531 0.12843 0.14345 0.14884 0.15911 0.16748 0.17440 0.18009 0.18606 0.19775 0.21452 0.22460 0.23129 0.25411 0.27270 0.27547 0.28746 0.29384 0.30085 0.32729 0.33093 0.33737 0.34410 0.35291 0.36449 0.38402 0.38894 0.39191 0.40174 0.40424 0.41344 0.42265 0.44092 0.45308 0.45439 0.46076 0.46876 0.48097 0.49342 0.51094 0.52857 0.54276 0.56124 0.56433 0.61162 0.61406 0.62417 0.65687 0.69635 0.74183 0.74752 0.75848 0.77970 0.78828 0.79656 0.82499 0.83045 0.84293 0.87030 0.90551 0.92352 0.93207 0.94304 0.97225 0.99109 1.01129 1.02418 1.05408 1.09069 1.11009 1.11521 1.14371 1.16502 1.18084 1.22353 1.22878 1.32479 1.34663 1.39680 1.43109 1.59314 1.72640 13.12741 13.96878 14.09839 22.25710 22.43379 22.53373 22.55143 22.60194 22.64349 22.66502 22.68443 22.78317 31.48601 41.45826 41.54488 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 I I I O O N C C C C C C C C C H H H H H H H H 0.098742 0.116910 0.113076 -0.396166 -0.213977 -0.683728 -0.355493 0.818375 -0.793083 -0.665633 -0.586285 0.864135 0.152652 -0.095470 -0.609367 0.242043 0.228699 0.235898 0.250478 0.270125 0.314243 0.312062 0.381765 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 I I I O O N C C C C C C C C C 0.098742 0.116910 0.113076 -0.014401 -0.213977 -0.057423 -0.113450 0.818375 -0.793083 0.049442 -0.586285 0.864135 0.152652 0.174655 -0.609367 0.00000 1.06471241e+00 7.40121414e-01 1.38336340e-01 2.55415133e+02 5.70615676e+00 2.31443183e+02 6.89397966e+00 -8.64212863e-01 8.37145630e+01 -4.2647 -0.0004 -0.0004 -0.0003 2.7936 6.0155 29.8029 55.1881 68.7509 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 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 29.7879 55.1855 68.7502 82.0949 89.1094 96.5815 104.6635 129.8697 157.5897 158.8096 184.8420 191.9412 263.9640 268.4693 293.9493 316.3317 346.4692 358.4740 436.7862 453.8222 483.0301 484.5747 505.6224 542.2890 597.5121 607.8429 629.6734 665.4851 697.3479 748.1541 772.8729 808.2053 880.6432 939.4717 994.7336 1006.8816 1030.0418 1049.1255 1106.3386 1118.8627 1221.8251 1263.9385 1274.8272 1285.4186 1304.8355 1350.5048 1373.4092 1394.4288 1443.6014 1464.6612 1481.1399 1522.1208 1566.6060 1628.2445 1655.5743 2969.4995 3004.5637 3103.5318 3114.1272 3181.1278 3516.1638 3517.2428 3657.3606 10.1570 6.4733 5.9570 14.8465 34.9961 8.4893 34.6795 5.0110 15.4453 7.1993 1.6746 1.7326 4.9410 7.5749 5.0736 5.3375 5.2846 5.6716 1.1459 3.8212 2.2458 1.6101 3.6395 3.0095 2.7340 8.9803 1.8977 8.1453 6.3510 3.9000 8.5134 3.4042 1.3865 3.0494 5.7650 2.1009 2.4022 1.6066 1.8132 2.5936 2.1948 1.4188 1.7733 2.3657 2.3197 3.4416 3.0242 1.2881 4.6330 1.0460 1.0633 7.5843 4.6156 1.3407 8.9233 1.0786 1.0353 1.1006 1.0999 1.0931 1.0457 1.0640 1.1036 0.0053 0.0116 0.0166 0.0590 0.1637 0.0467 0.2238 0.0498 0.2260 0.1070 0.0337 0.0376 0.2028 0.3217 0.2583 0.3147 0.3738 0.4294 0.1288 0.4637 0.3087 0.2228 0.5482 0.5214 0.5751 1.9549 0.4433 2.1254 1.8197 1.2862 2.9962 1.3101 0.6335 1.5858 3.3610 1.2549 1.5016 1.0419 1.3076 1.9130 1.9304 1.3354 1.6980 2.3030 2.3269 3.6983 3.3609 1.4757 5.6886 1.3221 1.3743 10.3529 6.6742 2.0942 14.4103 5.6037 5.5067 6.2458 6.2844 6.5176 7.6170 7.7554 8.6974 0.0074 0.0374 0.5441 1.1063 0.1985 0.7552 0.1789 1.3590 0.1551 0.3425 0.0581 0.4489 2.9631 2.9476 4.7385 2.3427 3.2816 3.3245 0.7824 27.7242 43.3859 228.5907 0.0778 12.4702 43.5405 30.6433 53.9256 12.1981 88.0103 12.3798 17.9956 14.1884 9.8962 4.2829 17.5640 52.9477 127.1385 97.0780 17.3129 74.4093 11.8372 2.4834 17.2406 8.1258 29.3257 19.8346 11.1314 26.2904 166.4237 7.7269 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