Gaussian 09 GINC-KIMIK2020 CBGUSER 000136465 EM64L-G09RevD.01 10-Jul-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 217.0637223999999 0 1 AuxInfo=1/0/N:14,12,13,8,10,9,11,6,7,2,1,3,4,5/E:(2,3)(5,6)(8,9)(10,11)(12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15FFFFFFFC3C3C3CC3C3C3H/rB:;;;;;;;s1s8;s2s8;s3s4s5s8;s6s10;s7s9;s12s13;s14;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8652.inp" -scrdir="/scratch/" chk=000136465.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 000136465 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 19 19 19 19 19 19 19 12 12 12 12 12 12 12 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1 1 1 1 1 1 1 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 7 8 8 8 9 10 12 13 14 9 10 11 11 11 12 13 9 10 11 13 12 14 14 15 1.3404 1.3403 1.3658 1.3659 1.3649 1.3394 1.3394 1.3949 1.3949 1.4916 1.3948 1.3949 1.3948 1.3949 1.0859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 10 1 1 8 2 2 8 3 3 3 4 4 5 6 6 10 7 7 9 12 12 13 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 10 11 11 8 13 13 8 12 12 4 5 8 5 8 8 10 14 14 9 14 14 13 15 15 120.0028 119.9986 119.9986 120.4357 119.5657 119.9986 120.4373 119.5641 119.9986 105.1115 105.5623 113.6222 105.5605 113.59 112.6204 119.999 120.0059 119.9951 120.0049 119.9965 119.9986 120.0063 119.9951 119.9986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 11 11 9 9 11 11 9 9 9 10 10 10 1 1 8 8 2 2 8 8 6 6 10 10 7 7 9 9 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 9 9 9 9 10 10 10 10 11 11 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 14 14 14 14 1 13 1 13 2 12 2 12 3 4 5 3 4 5 7 14 7 14 6 14 6 14 13 15 13 15 12 15 12 15 179.9955 0.0095 -0.0048 -179.9908 179.9958 0.0047 -0.0039 -179.9949 -179.9953 -59.898 60.0404 0.0044 120.1017 -119.9599 0.0146 179.9996 -179.9992 -0.0142 0.0095 179.9947 -179.9994 -0.0142 179.9947 -0.0114 0.0095 -179.9966 179.9897 -0.0042 0.0047 -179.9892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 79 100 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 15 15 15 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= 3741 NPrTT= 20397 LenC2= 3385 LenP2D= 12107. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 2.49D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00877 0.01626 0.02156 0.02157 0.02157 0.02157 0.02157 0.02157 0.02157 0.02157 0.10498 0.11814 0.16004 0.20528 0.24717 0.24996 0.25000 0.25000 0.25000 0.25000 0.25000 0.25009 0.27373 0.30494 0.35019 0.35400 0.42403 0.42745 0.43953 0.46443 0.46887 0.48047 0.50657 0.51852 0.51881 0.53915 0.57167 0.57243 0.57338 RFO step: Lambda=-1.46952843D-05 EMin= 8.77057690D-03 1 2 0.00142875 0.00000064 0.00000126 0.00000121 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 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 2.62287 2.62081 2.64917 2.67654 2.67691 2.62714 2.62594 2.67912 2.67358 2.86533 2.66106 2.67093 2.64647 2.65016 2.06553 2.05402 2.06274 2.16642 2.09341 2.07454 2.11524 2.12922 2.05349 2.10048 1.86206 1.86175 1.98702 1.86031 1.94271 1.94290 2.07215 2.08784 2.12320 2.08137 2.09125 2.11056 2.06287 2.10885 2.11146 3.14138 -0.00011 0.00021 -3.14128 -3.14157 0.00012 -0.00043 3.14126 -3.14115 -1.03583 1.03697 0.00089 2.10622 -2.10417 0.00009 -3.14147 3.14158 0.00002 0.00003 -3.14154 3.14153 -0.00004 3.14156 0.00005 -0.00005 -3.14157 -3.14150 0.00002 0.00006 3.14158 -0.00027 -0.00015 -0.00118 -0.00026 -0.00034 0.00028 0.00019 -0.00021 0.00003 -0.00145 -0.00077 -0.00066 0.00001 0.00019 -0.00025 -0.00017 0.00027 -0.00010 -0.00017 0.00011 0.00006 -0.00002 -0.00014 0.00016 0.00018 0.00023 -0.00019 0.00018 -0.00014 -0.00021 -0.00004 -0.00001 0.00005 -0.00004 -0.00016 0.00021 -0.00030 0.00019 0.00012 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00025 0.00024 -0.00030 -0.00022 -0.00023 0.00039 0.00033 -0.00053 -0.00029 -0.00076 -0.00055 -0.00049 -0.00027 -0.00006 -0.00017 -0.00028 -0.00012 0.00040 -0.00041 0.00027 0.00014 0.00011 -0.00027 0.00017 -0.00022 -0.00024 0.00107 -0.00150 0.00036 0.00035 -0.00019 -0.00004 0.00023 -0.00018 -0.00012 0.00029 -0.00055 0.00022 0.00032 -0.00005 -0.00005 -0.00005 -0.00004 0.00003 0.00005 0.00002 0.00005 -0.00003 0.00070 -0.00072 -0.00003 0.00070 -0.00072 0.00002 0.00002 0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00037 -0.00014 -0.00217 -0.00016 -0.00031 0.00064 0.00049 -0.00014 0.00025 -0.00429 -0.00148 -0.00122 0.00021 0.00054 -0.00066 -0.00081 0.00124 -0.00043 -0.00052 0.00033 0.00019 -0.00009 -0.00053 0.00062 0.00098 0.00122 -0.00142 0.00161 -0.00092 -0.00113 -0.00022 -0.00010 0.00032 -0.00019 -0.00070 0.00089 -0.00121 0.00087 0.00034 0.00013 0.00005 -0.00011 -0.00019 0.00003 -0.00007 0.00028 0.00018 0.00010 -0.00032 0.00036 -0.00016 -0.00058 0.00010 -0.00004 -0.00005 0.00004 0.00004 -0.00005 -0.00008 0.00004 0.00002 0.00004 -0.00006 0.00007 -0.00003 -0.00010 0.00000 -0.00009 0.00001 -0.00012 0.00010 -0.00247 -0.00038 -0.00054 0.00103 0.00082 -0.00066 -0.00004 -0.00506 -0.00203 -0.00171 -0.00005 0.00048 -0.00083 -0.00109 0.00111 -0.00002 -0.00093 0.00060 0.00032 0.00001 -0.00080 0.00079 0.00075 0.00098 -0.00036 0.00011 -0.00056 -0.00078 -0.00041 -0.00014 0.00055 -0.00036 -0.00082 0.00118 -0.00176 0.00109 0.00066 0.00008 0.00000 -0.00016 -0.00023 0.00005 -0.00002 0.00031 0.00023 0.00007 0.00038 -0.00037 -0.00018 0.00012 -0.00062 -0.00002 -0.00002 0.00005 0.00005 -0.00005 -0.00008 0.00002 -0.00001 0.00003 -0.00006 0.00006 -0.00003 -0.00008 0.00001 -0.00008 0.00001 2.62276 2.62092 2.64670 2.67616 2.67637 2.62817 2.62676 2.67846 2.67354 2.86028 2.65903 2.66922 2.64641 2.65064 2.06471 2.05293 2.06386 2.16639 2.09248 2.07514 2.11556 2.12923 2.05269 2.10127 1.86281 1.86273 1.98666 1.86042 1.94215 1.94212 2.07174 2.08770 2.12375 2.08101 2.09043 2.11174 2.06112 2.10995 2.11212 3.14145 -0.00010 0.00005 -3.14151 -3.14152 0.00009 -0.00012 3.14149 -3.14108 -1.03545 1.03660 0.00071 2.10634 -2.10479 0.00007 -3.14149 -3.14156 0.00007 -0.00002 3.14156 3.14155 -0.00005 -3.14159 -0.00001 0.00001 -3.14159 -3.14158 0.00003 -0.00002 3.14158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001452 0.000288 0.006255 0.001429 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.534147e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 3 4 5 6 7 8 8 8 9 10 12 13 14 9 10 11 11 11 12 13 9 10 11 13 12 14 14 15 1.388 1.3869 1.4019 1.4164 1.4166 1.3902 1.3896 1.4177 1.4148 1.5163 1.4082 1.4134 1.4004 1.4024 1.093 -DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0012|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0015|-DE/DX = -0.0008|-DE/DX = -0.0007|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0003 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 9 9 10 1 1 8 2 2 8 3 3 3 4 4 5 6 6 10 7 7 9 12 12 13 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 10 11 11 8 13 13 8 12 12 4 5 8 5 8 8 10 14 14 9 14 14 13 15 15 117.6869 118.1866 124.1266 119.9435 118.8623 121.1943 121.9951 117.6564 120.3485 106.6882 106.6705 113.8476 106.5879 111.3088 111.3201 118.7252 119.6247 121.6501 119.2535 119.82 120.9265 118.1938 120.8284 120.9779 -DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 = -0.0003|-DE/DX = 0.0002|-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 10 10 11 11 9 9 11 11 9 9 9 10 10 10 1 1 8 8 2 2 8 8 6 6 10 10 7 7 9 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 9 9 9 9 10 10 10 10 11 11 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 14 14 14 1 13 1 13 2 12 2 12 3 4 5 3 4 5 7 14 7 14 6 14 6 14 13 15 13 15 12 15 12 179.9877 -0.0061 0.0119 -179.9819 -179.9988 0.0068 -0.0247 179.9809 -179.9748 -59.3487 59.414 0.0512 120.6772 -120.5601 0.0052 -179.9928 -180.0009 0.001 0.0018 180.003 179.9965 -0.0024 -180.0017 0.0027 -0.0029 -179.9985 -179.9945 0.0011 0.0035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 217.0637223999999 AuxInfo=1/0/N:14,12,13,8,10,9,11,6,7,2,1,3,4,5/E:(2,3)(5,6)(8,9)(10,11)(12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15FFFFFFFC3C3C3CC3C3C3H/rB:;;;;;;;s1s8;s2s8;s3s4s5s8;s6s10;s7s9;s12s13;s14;/rC:;;;;;;;;;;;;;;; 0.000000 4.747700 0.000000 4.177082 2.359111 0.000000 2.919627 3.805933 2.168876 0.000000 2.906608 3.797768 2.174577 2.174610 0.000000 5.469615 2.725906 4.929040 5.761046 5.745395 0.000000 2.726007 5.469392 6.012319 5.219506 5.200865 4.735900 0.000000 2.374173 2.374075 2.392303 2.391926 2.377796 3.638141 3.638076 0.000000 1.340438 3.642336 3.679129 2.998843 2.981973 4.129207 2.368109 1.394859 0.000000 3.642452 1.340301 2.736644 3.467947 3.454327 2.368158 4.129120 1.394859 2.416000 0.000000 2.822935 2.822905 1.365847 1.365922 1.364897 4.868320 4.868271 1.491600 2.500197 2.500197 0.000000 4.130179 2.363694 4.131428 4.648013 4.631393 1.339440 3.638071 2.415985 2.789767 1.394900 3.782010 0.000000 2.363743 4.129993 4.807768 4.309321 4.290467 3.638188 1.339403 2.415898 1.394800 2.789717 3.781916 2.416000 0.000000 3.635617 3.635476 4.988027 4.987489 4.968547 2.368161 2.368061 2.789600 2.415898 2.415898 4.281200 1.394809 1.394859 0.000000 4.514107 4.513969 6.045340 6.044770 6.025259 2.616736 2.616645 3.875500 3.399939 3.399939 5.367100 2.153849 2.153932 1.085900 0.000000 0.8611050 0.6358877 0.3912138 -24.32068 -24.32016 -10.18037 -10.05393 -10.05374 -10.04879 -10.04846 -9.99381 -9.97573 -1.24307 -1.19530 -1.19374 -1.18124 -1.18022 -1.14629 -1.14547 -0.87235 -0.78489 -0.74835 -0.69146 -0.63061 -0.63001 -0.57518 -0.56869 -0.54998 -0.54924 -0.53552 -0.52335 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-1.63557 -0.20194 -0.87308 0.00152 0.23185 -0.00067 0.64109 -0.86415 -0.00068 -0.83376 -0.01014 0.03113 -0.76945 0.00087 -0.31763 0.01604 0.47863 -0.97428 -0.38752 1.01190 1.55164 -1.31895 -1.03819 0.03470 -0.49624 -0.76473 -0.13080 0.91406 -4.19644 -1.28740 -0.00103 -0.73980 -0.05458 0.19466 0.54805 0.04180 -0.36907 -0.12969 0.01281 -0.00952 -0.19741 -0.00529 -0.01673 -0.08088 -0.00074 -0.08657 -0.01124 -0.03261 0.02031 -0.00018 0.03641 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 F 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 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 F 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 1.13096 0.86130 1.02957 0.90796 1.35645 1.18147 1.39608 0.43444 0.34022 0.48140 1.13096 0.86129 1.02996 0.90891 1.36221 1.17892 1.39327 0.42949 0.33697 0.48286 1.13099 0.86123 1.03160 0.90102 1.36062 1.16192 1.40940 0.45093 0.32732 0.49542 1.13099 0.86125 1.03049 0.90425 1.35934 1.34920 1.22210 0.45385 0.45171 0.37109 1.13099 0.86125 1.03044 0.90409 1.36540 1.34739 1.21837 0.45666 0.45103 0.36841 1.13095 0.86131 1.02819 0.90870 1.34898 1.18973 1.39738 0.43719 0.34858 0.48810 1.13095 0.86131 1.02820 0.90864 1.34878 1.18974 1.39759 0.43708 0.34839 0.48820 1.17411 0.81407 0.74716 0.39722 0.88697 0.92415 0.88258 -0.02382 -0.05851 0.28144 1.17430 0.81392 0.77475 0.26363 0.90217 0.78012 0.88130 0.04009 0.03776 0.17475 1.17430 0.81392 0.77311 0.28658 0.90346 0.78256 0.87791 0.06216 0.07281 0.18093 1.17468 0.81386 0.82054 0.23523 0.91348 0.72284 0.72652 0.11231 0.08983 0.06818 1.17431 0.81404 0.77542 0.24927 0.89459 0.78850 0.87870 -0.02409 -0.01483 0.19134 1.17431 0.81404 0.77552 0.24749 0.89388 0.78865 0.87894 -0.03237 -0.00149 0.19132 1.17426 0.81415 0.74903 0.54570 0.96594 0.89876 0.80155 0.18163 0.08393 0.24237 0.50376 0.19654 -3.2737 0.0737 0.0069 3.2745 -76.6224 -84.8050 -74.2889 0.2140 -0.0034 -0.0038 1.9497 -6.2329 4.2832 0.2140 -0.0034 -0.0038 -26.3792 -1.2740 0.0143 10.3105 0.2850 -0.0645 -0.9848 1.5090 -0.0080 -0.0072 -1439.4935 -1054.5049 -131.9124 0.4730 -0.2720 -1.9510 0.0288 0.0568 -0.0045 -456.4270 -278.2161 -180.9837 0.0181 0.0196 3.2068 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 217.0637223999999 AuxInfo=1/0/N:14,12,13,8,10,9,11,6,7,2,1,3,4,5/E:(2,3)(5,6)(8,9)(10,11)(12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15FFFFFFFC3C3C3CC3C3C3H/rB:;;;;;;;s1s8;s2s8;s3s4s5s8;s6s10;s7s9;s12s13;s14;/rC:;;;;;;;;;;;;;;; 0.000000 4.876633 0.000000 4.224680 2.588436 0.000000 2.870968 4.012152 2.260912 0.000000 2.872488 4.011265 2.260809 2.271190 0.000000 5.565726 2.725311 5.126428 5.887085 5.886387 0.000000 2.757211 5.579764 6.133833 5.213428 5.214197 4.827365 0.000000 2.429156 2.450375 2.446047 2.421984 2.422305 3.711292 3.720515 0.000000 1.387964 3.714776 3.739980 2.985768 2.986626 4.178001 2.413787 1.417731 0.000000 3.700098 1.386875 2.878931 3.559308 3.558849 2.412292 4.194324 1.414796 2.423954 0.000000 2.829890 3.001327 1.401880 1.416364 1.416560 5.002205 4.929508 1.516269 2.517894 2.589932 0.000000 4.175526 2.396006 4.291974 4.721361 4.720963 1.390224 3.680137 2.453577 2.787889 1.413397 3.873372 0.000000 2.407549 4.190181 4.907796 4.310372 4.310894 3.679593 1.389587 2.461902 1.408174 2.804866 3.828218 2.404951 0.000000 3.699101 3.695194 5.147952 5.046076 5.046098 2.412216 2.415746 2.863239 2.445314 2.456877 4.377960 1.400449 1.402402 0.000000 4.582728 4.569044 6.216712 6.105372 6.105346 2.661525 2.669537 3.956266 3.439565 3.448093 5.470895 2.173681 2.177020 1.093034 0.000000 0.8233832 0.6123024 0.3768226 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= 139 139 139 139 139 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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= 3741 NPrTT= 20397 LenC2= 3367 LenP2D= 11995. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 2.73D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 139 139 139 139 139 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -965.103439715104 -965.117332172045 -0.013892456941 -965.236753753074 -0.119421581029 -965.239861509548 -0.003107756474 -965.244878111731 -0.005016602183 -965.245145618986 -0.000267507255 -965.245161885869 -0.000016266883 -965.245163222948 -0.000001337079 -965.245132291316 0.000030931632 -965.245132430849 -0.000000139533 -965.245132462534 -0.000000031685 -965.245132545318 -0.000000082783 -965.245132553035 -0.000000007718 -965.245132553123 -0.000000000088 -965.245132553126 -0.000000000003 -965.245132553129 -0.000000000003 -965.245132553 16 9.622925322246e+02 -4.232670296900e+03 1.331097538684e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089589. IVT= 80776 IEndB= 80776 NGot= 939524096 MDV= 887896540 LenX= 887896540 LenY= 887875935 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.28795839e+00 2.89922096e-02 2.72828611e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 9 9 9 9 9 9 9 6 6 6 6 6 6 6 1 0.019402054 -0.033768356 0.000064492 0.008007424 0.038260453 0.000013658 0.014650160 0.032089980 -0.000527922 0.008639138 -0.022626104 0.036902616 0.010036925 -0.022399133 -0.037749096 -0.019740058 0.035557885 -0.000007011 -0.019873028 -0.035592842 0.000003136 0.008677514 0.002946039 0.001142722 -0.013578394 0.018743473 -0.000023044 -0.011636221 -0.017662729 0.000087258 -0.009487609 0.004595144 0.000168743 0.007626362 -0.030248543 -0.000070271 0.009531881 0.029395822 -0.000020387 -0.006947195 0.000682881 0.000021197 -0.005308954 0.000026032 -0.000006090 0.038260453 0.018114204 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -965.261811608110 -965.261953196542 -0.000141588432 -965.261946318356 0.000006878186 -965.261990901764 -0.000044583408 -965.261991080679 -0.000000178915 -965.261991274747 -0.000000194068 -965.261991283503 -0.000000008756 -965.261991284614 -0.000000001111 -965.261991284628 -0.000000000014 -965.261991284611 0.000000000017 -965.261991285 10 9.612138116300e+02 -4.189939986349e+03 1.310489292212e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089589. IVT= 80776 IEndB= 80776 NGot= 939524096 MDV= 887896540 LenX= 887896540 LenY= 887875935 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= 10153 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -24.333491 -24.332619 -24.330571 -24.330402 -24.330037 -24.324751 -24.324696 -10.189311 -10.065448 -10.063372 -10.057795 -10.057486 -10.010840 -9.988000 -1.215702 -1.172806 -1.172478 -1.159430 -1.158720 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 F F F F F F F C C C C C C C H -0.133164 -0.129001 -0.135878 -0.147770 -0.147877 -0.157594 -0.156672 0.034421 0.166879 0.058740 0.336633 0.278701 0.273559 -0.445439 0.304461 0.00000 -1.27364633e+00 7.24746304e-02 1.49037917e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2373 0.1842 0.0038 3.2425 -76.3235 -86.6626 -74.7853 0.7009 0.0043 0.0016 2.9336 -7.4055 4.4718 0.7009 0.0043 0.0016 -28.7513 -2.0526 0.0353 11.7710 0.0072 0.0376 -1.2678 1.5394 0.0002 -0.0021 -1483.3485 -1104.1703 -138.7401 14.7260 0.5610 10.5785 0.1060 0.6426 0.0730 -477.0898 -288.8095 -189.6461 0.0396 0.2422 7.2215 0 -965.2619913 6.81E-9 4.772E-4 2.1810878,-5.5057795,3.3246917,0.5211301,0.0031598,0.001159 C01 [X(C7H1F7)] -1.2736463 0.0724746 0.0014904 @ -0.000042782 0.000287844 -0.000000002 -0.000107216 -0.000117148 -0.000004122 -0.000661149 -0.000994599 0.000018583 -0.000209319 0.000110038 -0.000169975 -0.000271050 0.000124836 0.000230384 -0.000130511 0.000248285 0.000000066 -0.000131430 -0.000143843 0.000001129 0.001643890 -0.000466347 -0.000037852 -0.000828434 -0.000108802 -0.000001649 -0.000646460 0.000003245 0.000010184 -0.000304505 0.000938435 -0.000049523 0.000979266 -0.000252580 0.000004418 0.001247109 0.000267377 0.000002858 -0.000789799 0.000134020 -0.000005528 0.000252391 -0.000030760 0.000001029 217.0637223999999 AuxInfo=1/0/N:14,12,13,8,10,9,11,6,7,2,1,3,4,5/E:(2,3)(5,6)(8,9)(10,11)(12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15FFFFFFFC3C3C3CC3C3C3H/rB:;;;;;;;s1s8;s2s8;s3s4s5s8;s6s10;s7s9;s12s13;s14;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000136465 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C7HF7)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 217.0637223999999 0 1 AuxInfo=1/0/N:14,12,13,8,10,9,11,6,7,2,1,3,4,5/E:(2,3)(5,6)(8,9)(10,11)(12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15FFFFFFFC3C3C3CC3C3C3H/rB:;;;;;;;s1s8;s2s8;s3s4s5s8;s6s10;s7s9;s12s13;s14;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18958.inp" -scrdir="/scratch/" chk=000136465-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 000136465 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 19 19 19 19 19 19 19 12 12 12 12 12 12 12 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1 1 1 1 1 1 1 0 0 0 0 0 0 0 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 (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| 0.001652 0.000481 0.004742 0.001625 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -9.488625e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 952.9749006879 142 340 142 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 217.0637223999999 AuxInfo=1/0/N:14,12,13,8,10,9,11,6,7,2,1,3,4,5/E:(2,3)(5,6)(8,9)(10,11)(12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15FFFFFFFC3C3C3CC3C3C3H/rB:;;;;;;;s1s8;s2s8;s3s4s5s8;s6s10;s7s9;s12s13;s14;/rC:;;;;;;;;;;;;;;; 0.000000 4.876633 0.000000 4.224680 2.588435 0.000000 2.870968 4.012152 2.260911 0.000000 2.872488 4.011265 2.260809 2.271190 0.000000 5.565727 2.725312 5.126428 5.887085 5.886387 0.000000 2.757212 5.579764 6.133833 5.213429 5.214197 4.827365 0.000000 2.429157 2.450374 2.446047 2.421984 2.422306 3.711291 3.720515 0.000000 1.387965 3.714776 3.739979 2.985768 2.986626 4.178001 2.413787 1.417731 0.000000 3.700098 1.386874 2.878931 3.559308 3.558850 2.412292 4.194324 1.414795 2.423954 0.000000 2.829891 3.001327 1.401880 1.416364 1.416559 5.002206 4.929508 1.516270 2.517894 2.589932 0.000000 4.175526 2.396006 4.291974 4.721361 4.720964 1.390224 3.680137 2.453577 2.787889 1.413398 3.873372 0.000000 2.407549 4.190180 4.907795 4.310372 4.310894 3.679593 1.389587 2.461902 1.408174 2.804866 3.828218 2.404950 0.000000 3.699101 3.695193 5.147951 5.046076 5.046098 2.412215 2.415747 2.863238 2.445314 2.456876 4.377960 1.400448 1.402403 0.000000 4.582728 4.569044 6.216712 6.105372 6.105346 2.661524 2.669537 3.956265 3.439565 3.448093 5.470895 2.173681 2.177020 1.093034 0.000000 C7HF7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 217.0637223999999 AuxInfo=1/0/N:14,12,13,8,10,9,11,6,7,2,1,3,4,5/E:(2,3)(5,6)(8,9)(10,11)(12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15FFFFFFFC3C3C3CC3C3C3H/rB:;;;;;;;s1s8;s2s8;s3s4s5s8;s6s10;s7s9;s12s13;s14;/rC:;;;;;;;;;;;;;;; 0.8233833 0.6123023 0.3768226 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= 3741 NPrTT= 20397 LenC2= 3367 LenP2D= 11995. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 2.73D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 139 139 139 139 139 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -965.108313590619 -965.095950429165 0.012363161454 -965.251994026004 -0.156043596839 -965.256101284266 -0.004107258263 -965.261629798817 -0.005528514550 -965.261930832351 -0.000301033534 -965.261954576861 -0.000023744510 -965.261956073182 -0.000001496321 -965.261998602259 -0.000042529077 -965.261998657202 -0.000000054944 -965.261998737548 -0.000000080346 -965.261998776740 -0.000000039192 -965.261998781801 -0.000000005061 -965.261998782050 -0.000000000250 -965.261998782065 -0.000000000015 -965.261998782062 0.000000000003 -965.261998782 16 9.612136188117e+02 -4.189939635195e+03 1.310489116914e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089817. IVT= 81004 IEndB= 81004 NGot= 402653184 MDV= 351025400 LenX= 351025400 LenY= 351004795 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= 10153 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 402652888 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53013653. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 9.83D-15 2.08D-09 XBig12= 2.30D+02 1.08D+01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 9.83D-15 2.08D-09 XBig12= 5.84D+01 2.25D+00. 45 vectors produced by pass 2 Test12= 9.83D-15 2.08D-09 XBig12= 3.62D-01 1.38D-01. 45 vectors produced by pass 3 Test12= 9.83D-15 2.08D-09 XBig12= 6.19D-04 8.04D-03. 45 vectors produced by pass 4 Test12= 9.83D-15 2.08D-09 XBig12= 3.34D-07 1.28D-04. 14 vectors produced by pass 5 Test12= 9.83D-15 2.08D-09 XBig12= 8.45D-11 1.76D-06. 3 vectors produced by pass 6 Test12= 9.83D-15 2.08D-09 XBig12= 6.33D-14 3.54D-08. 1 vectors produced by pass 7 Test12= 9.83D-15 2.08D-09 XBig12= 1.62D-16 2.84D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 243 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 94.649 0.715 93.952 -0.001 0.000 38.406 179.292 3.915 216.052 -0.008 -0.002 60.251 (Enter /mnt/data/applications/G09/g09/l716.exe) PT449.200S 2017-07-10T18:39:42.000+02:00 -24.33350 -24.33262 -24.33058 -24.33040 -24.33004 -24.32476 -24.32470 -10.18932 -10.06545 -10.06337 -10.05779 -10.05748 -10.01084 -9.98799 -1.21571 -1.17281 -1.17248 -1.15943 -1.15872 -1.13866 -1.13328 -0.87303 -0.78733 -0.74981 -0.69442 -0.62847 -0.62757 -0.56724 -0.56135 -0.54138 -0.54129 -0.52856 -0.51755 -0.51161 -0.47939 -0.47612 -0.45709 -0.45279 -0.42865 -0.42048 -0.41318 -0.40996 -0.39457 -0.39034 -0.38647 -0.38243 -0.37290 -0.36529 -0.36486 -0.35933 -0.34886 -0.29741 -0.26846 -0.12339 -0.09481 -0.05953 -0.02709 0.00771 0.01496 0.02809 0.02915 0.08112 0.10088 0.10522 0.14298 0.15255 0.20252 0.20536 0.21202 0.22071 0.25187 0.25356 0.27999 0.28195 0.29220 0.30651 0.32341 0.32512 0.33169 0.33931 0.34674 0.35315 0.37408 0.37551 0.39812 0.47255 0.47375 0.47568 0.49708 0.51684 0.54823 0.61208 0.67228 0.72428 0.72948 0.73841 0.77951 0.80621 0.81796 0.82804 0.84501 0.87767 0.88137 0.89517 0.90401 0.92589 0.94049 0.95961 0.96978 1.00001 1.00243 1.01984 1.02412 1.06145 1.09418 1.10005 1.10929 1.11792 1.19396 1.26635 1.26776 1.75330 1.80923 1.83305 1.88967 1.90906 1.97380 2.17995 22.10968 22.34900 22.42055 22.47386 22.54206 22.56692 22.67983 52.87704 52.90305 52.91374 52.93339 52.94627 52.97321 53.04411 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 F F F F F F F C C C C C C C H -0.133120 -0.128991 -0.135860 -0.147744 -0.147850 -0.157595 -0.156671 0.034530 0.166734 0.058789 0.336500 0.278661 0.273567 -0.445401 0.304451 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 F F F F F F C C C C C C C -0.133120 -0.128991 -0.135860 -0.147744 -0.147850 -0.157595 -0.156671 0.034530 0.166734 0.058789 0.336500 0.278661 0.273567 -0.140950 0.00000 -1.27569125e+00 4.35067303e-04 -3.89105922e-04 9.46489590e+01 7.15030232e-01 9.39521532e+01 -1.44487824e-03 -3.15211522e-04 3.84061178e+01 -0.0003 0.0004 0.0007 3.7937 8.9189 8.9984 32.9792 81.2012 117.1483 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 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 32.7771 81.1991 117.1481 157.9075 175.0265 240.0361 256.0900 269.4573 275.6082 304.8234 351.5088 360.2882 389.3670 411.5102 459.7457 473.0885 475.5974 587.0366 627.3424 649.7204 651.9179 679.5893 740.8343 841.5773 856.8956 883.2748 1002.8544 1035.9409 1072.3219 1107.5403 1177.2717 1252.0521 1345.1764 1370.0306 1424.2767 1472.4006 1610.7348 1623.6684 3193.2963 18.7193 14.0411 18.5249 17.7078 14.7886 11.8589 17.8154 18.3422 18.6584 17.4187 7.7481 14.2622 12.3537 13.9852 9.1370 17.4829 16.3773 5.4472 17.0225 12.0816 5.9476 10.6081 8.3256 12.4383 1.4642 7.9825 12.8808 12.9634 10.3216 10.6837 1.4736 11.8849 11.6728 11.2986 11.0200 6.6226 8.5570 11.3713 1.0939 0.0118 0.0545 0.1498 0.2601 0.2669 0.4026 0.6884 0.7847 0.8350 0.9536 0.5640 1.0908 1.1035 1.3953 1.1379 2.3054 2.1826 1.1060 3.9471 3.0049 1.4893 2.8866 2.6922 5.1904 0.6334 3.6693 7.6325 8.1967 6.9928 7.7213 1.2033 10.9772 12.4447 12.4949 13.1710 8.4593 13.0804 17.6626 6.5724 0.1101 0.0226 0.0257 0.4981 3.5738 0.5442 0.0638 0.2997 0.5536 0.3776 0.1092 6.9241 0.0289 0.0775 3.1873 1.3472 1.2381 1.7152 32.4722 0.0003 0.8130 11.7630 0.5498 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