Gaussian 09 GINC-KIMIK2065 CBGUSER 000075012 EM64L-G09RevD.01 10-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 175.06490959999996 0 1 AuxInfo=1/0/N:11,9,12,10,8,7,3,2,1,6,4,5/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.1,12.1/rA:14FFFO1O1NC3C3C3C3C3C3HH/rB:;;;;s4s5;s6;s1s7;s7;s2s9;s8;s3s10s11;s9;s11;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19434.inp" -scrdir="/scratch/" chk=000075012.chk nprocshared=4 mem=3GB #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 000075012 1 2 3 4 5 6 7 8 9 10 11 12 13 14 19 19 19 16 16 14 12 12 12 12 12 12 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1 1 1 0 0 2 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 4 5 6 7 7 8 9 9 10 11 11 8 10 12 6 6 7 8 9 11 10 13 12 12 14 1.3409 1.3395 1.3395 1.2548 1.2548 1.4201 1.3949 1.3948 1.3949 1.395 1.0868 1.3949 1.3947 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 4 4 5 6 6 8 1 1 7 7 7 10 2 2 9 8 8 12 3 3 10 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 5 7 7 8 9 9 7 11 11 10 13 13 9 12 12 12 14 14 10 11 11 122.0385 118.9794 118.9821 120.1625 119.8323 120.0052 120.6284 119.3738 119.9979 119.9929 122.0887 117.9184 120.0031 119.995 120.0019 119.9998 120.005 119.9953 120.0011 119.9965 120.0024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 5 6 6 9 9 6 6 8 8 1 1 7 7 7 7 13 13 2 2 9 9 8 8 14 14 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 12 12 12 12 8 9 8 9 1 11 1 11 10 13 10 13 12 14 12 14 2 12 2 12 3 11 3 11 3 10 3 10 179.9995 0.0043 -0.0161 179.9886 -0.0247 180.0 179.9706 -0.0047 -179.9905 -0.0036 0.0142 -179.9989 -179.9804 0.0196 -0.0047 179.9953 179.9905 -0.0142 0.0031 179.9984 0.0097 180.0 -179.9856 0.0047 179.9951 0.0047 -0.0049 -179.9953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 73 100 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 14 14 14 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= 2926 NPrTT= 15834 LenC2= 2704 LenP2D= 9932. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 2.82D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01426 0.01929 0.02154 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02158 0.09786 0.13708 0.16012 0.19585 0.24017 0.24686 0.24990 0.25000 0.25000 0.25250 0.27483 0.34881 0.35261 0.36758 0.40801 0.42945 0.43172 0.45957 0.46500 0.47166 0.49308 0.52228 0.57067 0.57317 0.74717 0.81556 RFO step: Lambda=-2.75574816D-07. 1 2 0.00019157 0.00000004 0.00000086 0.00000086 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 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 2.62085 2.63016 2.62313 2.44268 2.43024 2.80526 2.68264 2.67426 2.65913 2.63770 2.06578 2.67291 2.64721 2.06522 2.17215 2.04097 2.07007 2.15249 2.04534 2.08535 2.13912 2.03700 2.10706 2.08934 2.07823 2.11562 2.09811 2.08439 2.10069 2.07735 2.09895 2.10689 2.08706 2.08954 2.10658 3.14134 -0.00025 -0.00014 3.14145 -0.00003 3.14158 3.14157 -0.00001 -3.14158 0.00002 0.00001 -3.14158 -3.14158 0.00001 0.00000 3.14159 3.14158 -0.00001 -0.00001 3.14158 0.00000 3.14159 -3.14159 0.00000 -3.14159 0.00001 0.00001 -3.14158 0.00000 -0.00011 -0.00007 -0.00005 -0.00026 0.00008 -0.00005 0.00012 0.00008 -0.00002 0.00000 0.00011 0.00000 0.00000 0.00015 -0.00006 -0.00009 -0.00003 0.00002 0.00001 -0.00004 0.00001 0.00003 -0.00002 0.00001 0.00002 0.00004 -0.00004 0.00000 -0.00003 0.00000 0.00002 -0.00005 0.00004 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00006 -0.00011 0.00005 -0.00002 0.00010 0.00006 0.00003 -0.00004 0.00001 0.00000 -0.00002 -0.00009 0.00006 0.00004 0.00001 0.00001 -0.00002 -0.00001 -0.00005 0.00006 -0.00004 -0.00002 0.00007 0.00004 -0.00007 0.00003 -0.00007 0.00005 0.00002 -0.00006 0.00002 0.00003 0.00004 0.00004 -0.00004 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00015 -0.00008 -0.00005 -0.00031 0.00019 -0.00015 0.00023 0.00015 -0.00009 0.00002 0.00026 -0.00001 0.00000 0.00072 -0.00038 -0.00035 -0.00007 -0.00002 0.00009 -0.00012 0.00004 0.00009 -0.00013 -0.00001 0.00014 0.00016 -0.00018 0.00002 -0.00015 0.00000 0.00016 -0.00023 0.00015 0.00008 0.00004 0.00004 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00017 -0.00009 -0.00010 -0.00042 0.00024 -0.00016 0.00033 0.00020 -0.00006 -0.00002 0.00026 -0.00001 -0.00001 0.00063 -0.00032 -0.00031 -0.00006 -0.00001 0.00007 -0.00013 -0.00002 0.00015 -0.00017 -0.00004 0.00021 0.00021 -0.00026 0.00005 -0.00022 0.00004 0.00018 -0.00029 0.00017 0.00012 0.00008 0.00008 -0.00007 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.62090 2.62999 2.62304 2.44258 2.42982 2.80550 2.68248 2.67458 2.65933 2.63764 2.06576 2.67317 2.64720 2.06521 2.17278 2.04065 2.06975 2.15243 2.04534 2.08542 2.13899 2.03698 2.10721 2.08916 2.07820 2.11582 2.09832 2.08413 2.10074 2.07713 2.09899 2.10706 2.08678 2.08971 2.10670 3.14142 -0.00017 -0.00021 3.14138 -0.00003 3.14159 3.14157 0.00000 -3.14158 0.00002 0.00001 -3.14158 -3.14158 0.00001 0.00000 3.14159 3.14159 -0.00001 -0.00001 3.14158 0.00000 3.14159 -3.14159 0.00000 -3.14159 0.00001 0.00001 -3.14158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000264 0.000054 0.000632 0.000192 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.229297e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 4 5 6 7 7 8 9 9 10 11 11 8 10 12 6 6 7 8 9 11 10 13 12 12 14 1.3869 1.3918 1.3881 1.2926 1.286 1.4845 1.4196 1.4152 1.4071 1.3958 1.0932 1.4144 1.4008 1.0929 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 4 4 5 6 6 8 1 1 7 7 7 10 2 2 9 8 8 12 3 3 10 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 5 7 7 8 9 9 7 11 11 10 13 13 9 12 12 12 14 14 10 11 11 124.4551 116.9388 118.6061 123.3286 117.1895 119.4818 122.5627 116.7115 120.7257 119.7101 119.074 121.2159 120.213 119.4265 120.3605 119.0236 120.2608 120.7157 119.5799 119.7217 120.6984 -DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 4 4 5 5 6 6 9 9 6 6 8 8 1 1 7 7 7 7 13 13 2 2 9 9 8 8 14 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 12 12 12 8 9 8 9 1 11 1 11 10 13 10 13 12 14 12 14 2 12 2 12 3 11 3 11 3 10 3 179.9855 -0.0146 -0.0078 179.9921 -0.0016 179.9995 179.9985 -0.0004 -179.9991 0.0009 0.0008 -179.9991 -179.9993 0.0007 -0.0003 179.9997 179.9995 -0.0005 -0.0005 179.9994 0.0 179.9998 -179.9999 -0.0002 -179.9997 0.0006 0.0004 -DE/DX = 0.0|-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 0 175.06490959999996 AuxInfo=1/0/N:11,9,12,10,8,7,3,2,1,6,4,5/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.1,12.1/rA:14FFFO1O1NC3C3C3C3C3C3HH/rB:;;;;s4s5;s6;s1s7;s7;s2s9;s8;s3s10s11;s9;s11;/rC:;;;;;;;;;;;;;; 0.000000 5.470035 0.000000 4.729797 2.734288 0.000000 4.046352 4.951210 6.252231 0.000000 2.437049 5.911519 6.256374 2.195305 0.000000 2.792549 4.804043 5.549273 1.254764 1.254780 0.000000 2.376883 3.638172 4.129170 2.306031 2.306076 1.420106 0.000000 1.340916 4.129180 3.638116 3.571246 2.731106 2.439874 1.394878 0.000000 3.644365 2.368299 3.638296 2.724217 3.568499 2.435760 1.394811 2.416005 0.000000 4.130549 1.339493 2.368201 4.118488 4.721452 3.712957 2.415920 2.789687 1.394952 0.000000 2.361958 3.638061 2.368025 4.721690 4.125199 3.715686 2.416018 1.394929 2.789813 2.415907 0.000000 3.634545 2.368138 1.339483 4.939430 4.942981 4.209790 2.789687 2.415920 2.416087 1.394878 1.394738 0.000000 4.547285 2.581337 4.497864 2.456247 3.944092 2.696599 2.176479 3.414446 1.086763 2.132265 3.876057 3.386434 0.000000 2.605697 4.518015 2.616517 5.682647 4.784715 4.591287 3.400108 2.154068 3.875718 3.399934 1.085906 2.153793 4.961918 0.000000 1.6885770 0.6729900 0.4812040 -14.23539 -10.05486 -10.05425 -10.04571 -10.00959 -9.97593 -9.97266 -1.19521 -1.18388 -1.18023 -1.16140 -0.99116 -0.87325 -0.79730 -0.75179 -0.69227 -0.64005 -0.59810 -0.55627 -0.54358 -0.52698 -0.51392 -0.50867 -0.47995 -0.47952 -0.45627 -0.45347 -0.44927 -0.43651 -0.43529 -0.39222 -0.37088 -0.36255 -0.35637 -0.29184 -0.28290 -0.27443 -0.26916 -0.24668 -0.15174 -0.09355 -0.06516 -0.01162 0.02037 0.05925 0.08204 0.10706 0.12756 0.13255 0.15272 0.17095 0.19620 0.20633 0.20850 0.23894 0.25322 0.27841 0.28098 0.29821 0.31337 0.32448 0.33878 0.34120 0.34489 0.35144 0.35434 0.36776 0.38220 0.42718 0.44047 0.45082 0.49009 0.50975 0.52352 0.54144 0.55249 0.56582 0.58621 0.63972 0.66276 0.66338 0.71676 0.76317 0.77377 0.80901 0.82557 0.83808 0.86621 0.88923 0.90315 0.92804 0.93300 0.93526 0.96155 1.00141 1.02350 1.06301 1.10680 1.20486 1.23104 1.32367 1.34438 1.55356 1.77066 1.87504 1.90310 1.97210 22.14343 22.42151 22.48914 22.55805 22.59569 22.70468 31.32648 41.44961 41.56780 52.92999 52.94159 52.97438 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 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 -24.33787 -24.33050 -24.32727 -18.80990 -18.80879 -14.23539 -10.05486 -10.05425 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-0.00049 -0.31311 -0.60402 -0.27798 0.00180 0.82669 1.79320 0.34308 -0.00193 0.98686 0.40403 1.24938 -0.86836 -1.75740 -2.45307 -1.94588 3.24131 -0.81818 0.20867 -0.39424 0.48184 0.51703 -0.19997 -0.15146 -0.02090 -0.19034 0.06895 -0.01643 0.08451 -0.09255 -0.02182 -0.05247 -0.05139 -0.04838 0.01958 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 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 H 1S 2S 14 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 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 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 H 1S|2S|14 H 1S|2S 1.13097 0.86127 1.03096 0.90861 1.29180 1.25587 1.38300 0.39022 0.37904 0.48348 1.13095 0.86132 1.02782 0.90865 1.28147 1.25828 1.39731 0.39684 0.38975 0.48873 1.13095 0.86131 1.02886 0.90827 1.12587 1.41875 1.39007 0.31238 0.46812 0.48626 1.13268 0.85888 0.98599 0.92204 1.34251 0.93047 1.04600 0.42499 0.18976 0.36161 1.13270 0.85883 0.98962 0.92253 1.15715 1.12761 1.02805 0.31428 0.28360 0.35437 1.15951 0.83052 0.89719 0.57892 1.01426 0.97002 0.99172 0.16662 0.05719 0.30547 1.17420 0.81401 0.76476 0.30217 0.82266 0.93700 0.88973 -0.05938 -0.15283 0.22865 1.17438 0.81396 0.78255 0.24305 0.86552 0.83242 0.84270 0.02649 -0.00958 0.16475 1.17429 0.81408 0.75241 0.56052 0.90458 0.97515 0.77136 0.11836 0.16374 0.21135 1.17432 0.81405 0.77601 0.26125 0.86330 0.82002 0.87785 -0.00019 -0.01275 0.19505 1.17424 0.81417 0.74715 0.55285 0.90226 0.95831 0.81387 0.05732 0.17117 0.25211 1.17438 0.81400 0.78311 0.26072 0.73642 0.95443 0.85121 0.01515 0.01218 0.18530 0.50056 0.17497 0.50403 0.19589 3.2737 -1.0665 0.0002 3.4430 -84.6360 -65.6131 -63.3792 -1.7471 -0.0013 0.0003 -13.4266 5.5963 7.8303 -1.7471 -0.0013 0.0003 29.4025 -11.3858 0.0018 16.0808 -10.5138 0.0051 -0.5693 0.0824 -0.0004 0.0016 -1734.2618 -630.0632 -56.2605 27.0824 -0.0233 0.3309 -0.0017 -0.0052 -0.0079 -405.0869 -249.2135 -118.7404 -0.0065 0.0004 5.1337 0 0 0 0 0 0 0 0 0 0 0 0 0 0 175.06490959999996 AuxInfo=1/0/N:11,9,12,10,8,7,3,2,1,6,4,5/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.1,12.1/rA:14FFFO1O1NC3C3C3C3C3C3HH/rB:;;;;s4s5;s6;s1s7;s7;s2s9;s8;s3s10s11;s9;s11;/rC:;;;;;;;;;;;;;; 0.000000 5.582900 0.000000 4.790537 2.783475 0.000000 4.266878 4.959745 6.335014 0.000000 2.665230 6.039894 6.436311 2.281598 0.000000 2.982537 4.891257 5.683233 1.292613 1.286029 0.000000 2.461310 3.706808 4.200156 2.369209 2.384455 1.484478 0.000000 1.386896 4.197365 3.690033 3.686635 2.880756 2.556294 1.419590 0.000000 3.736011 2.416748 3.699275 2.718800 3.639626 2.475111 1.415156 2.448528 0.000000 4.191621 1.391819 2.421957 4.114602 4.811347 3.764641 2.430826 2.805682 1.395813 0.000000 2.378656 3.708930 2.411910 4.825465 4.285893 3.837889 2.456937 1.407148 2.835096 2.446651 0.000000 3.662727 2.423268 1.388101 4.984559 5.068659 4.295509 2.812107 2.419741 2.438178 1.414443 1.400842 0.000000 4.623165 2.676186 4.592457 2.341296 3.930396 2.649938 2.168216 3.434733 1.093163 2.173681 3.928170 3.437062 0.000000 2.598088 4.593636 2.660583 5.805435 4.963271 4.726218 3.447258 2.173560 3.927964 3.440349 1.092869 2.172707 5.021030 0.000000 1.5729397 0.6529487 0.4614108 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= 122 122 122 122 122 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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= 2926 NPrTT= 15834 LenC2= 2695 LenP2D= 9844. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 3.09D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 121 121 121 121 121 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -733.400718561318 -733.365927371121 0.034791190197 -733.636064258647 -0.270136887526 -733.642408360550 -0.006344101903 -733.646822967228 -0.004414606678 -733.650975184452 -0.004152217225 -733.652840455337 -0.001865270885 -733.652927913859 -0.000087458522 -733.652929500022 -0.000001586163 -733.652924943366 0.000004556656 -733.652925037879 -0.000000094512 -733.652925052821 -0.000000014943 -733.652925092825 -0.000000040003 -733.652925094656 -0.000000001831 -733.652925095701 -0.000000001045 -733.652925095785 -0.000000000084 -733.652925095799 -0.000000000014 -733.652925096 17 7.315100851300e+02 -3.123282904397e+03 9.607755310728e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31077819. IVT= 66194 IEndB= 66194 NGot= 402653184 MDV= 372551866 LenX= 372551866 LenY= 372536049 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.28797796e+00 -4.19584693e-01 9.67182615e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 9 9 9 8 8 7 6 6 6 6 6 6 1 1 -0.013258957 -0.034273672 -0.000005763 0.029353428 0.030061868 0.000002570 0.037803521 -0.009251123 -0.000004478 -0.003784555 0.053038123 0.000020527 -0.032136950 -0.035088539 -0.000006700 -0.006731332 0.002594852 -0.000024593 0.014938201 0.001566079 0.000013260 0.021240760 0.007878015 0.000023890 0.011384809 0.010827502 -0.000022508 -0.029428640 -0.012568349 0.000007994 0.002777718 -0.009002570 -0.000012533 -0.027802134 -0.003735182 0.000004087 -0.005942954 0.003011529 0.000001337 0.001587085 -0.005058533 0.000002908 0.053038123 0.017410844 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -733.667882636520 -733.667982833389 -0.000100196869 -733.667969272215 0.000013561174 -733.667995301925 -0.000026029711 -733.667995658913 -0.000000356988 -733.667995714579 -0.000000055667 -733.667995917624 -0.000000203045 -733.667995922148 -0.000000004523 -733.667995922430 -0.000000000282 -733.667995922431 -0.000000000001 -733.667995922446 -0.000000000015 -733.667995922 11 7.306122608991e+02 -3.090859472345e+03 9.452089539938e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31077819. IVT= 66194 IEndB= 66194 NGot= 402653184 MDV= 372551866 LenX= 372551866 LenY= 372536049 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= 7750 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 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 -24.332837 -24.326394 -24.325210 -18.824331 -18.822933 -14.239475 -10.062348 -10.060650 -10.052022 -10.021882 -9.983013 -9.981786 -1.169406 -1.162161 -1.154837 -1.135215 -0.979798 -0.868384 -0.786143 -0.753098 -0.686037 -0.636206 -0.595939 -0.548952 -0.535025 -0.521325 -0.507364 -0.497964 -0.473294 -0.465995 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3.597083 3.620521 3.729258 2.531646 2.817908 1.696667 1.948322 1.977581 2.218544 1.730028 2.350160 2.512541 1.698169 2.807715 2.618266 1.653882 2.512975 1.923964 1.358049 2.405486 2.473179 2.100300 2.829329 3.215676 2.947060 3.001727 2.224498 1.725456 2.378541 2.436073 2.117291 2.634385 2.530450 1.731300 2.213004 2.826083 2.737720 3.527076 2.202061 3.452529 1.715310 1.854865 2.419848 2.008384 2.597998 1.554474 1.234786 2.112604 1.537049 1.371115 1.350994 2.308876 2.029208 2.177717 2.643980 2.232991 1.767872 1.459292 1.465504 2.413737 2.118178 2.242964 1.975313 1.537794 2.501573 2.041298 3.055603 3.138951 2.274457 2.412692 2.077641 2.371966 2.646962 2.389277 2.372693 2.448636 2.568427 3.305699 2.719975 2.745011 2.958829 3.348524 3.040835 2.912104 3.358426 2.913034 3.041619 2.898833 3.087737 3.126603 3.192018 3.163346 3.006502 2.951729 3.894674 4.887960 5.414120 6.336939 6.397672 6.461019 57.408151 57.405935 57.402650 57.397941 57.397861 57.384176 80.066696 105.851844 105.838402 135.436935 135.435639 135.431130 7.306122608991D+02 PT435.600S 2017-06-10T14:47:38.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 F F F O O N C C C C C C H H -0.115214 -0.141105 -0.130835 -0.194939 -0.168746 0.028573 0.279031 0.263774 -0.445850 0.231093 -0.443439 0.213109 0.324474 0.300074 0.00000 -14.23947 -10.06235 -10.06065 -10.05202 -10.02188 -9.98301 -9.98179 -1.16941 -1.16216 -1.15484 -1.13522 -0.97980 -0.86838 -0.78614 -0.75310 -0.68604 -0.63621 -0.59594 -0.54895 -0.53503 -0.52133 -0.50736 -0.49796 -0.47329 -0.46599 -0.46059 -0.45768 -0.43756 -0.43223 -0.42089 -0.38447 -0.37100 -0.36260 -0.35549 -0.29580 -0.28924 -0.27929 -0.27365 -0.25939 -0.16324 -0.10103 -0.08063 -0.03962 -0.00925 0.04192 0.04449 0.08311 0.10108 0.12636 0.13405 0.14617 0.17086 0.19542 0.20915 0.21346 0.24287 0.27819 0.28228 0.29503 0.30682 0.31173 0.31641 0.33575 0.33844 0.33922 0.35588 0.35757 0.37328 0.41669 0.42759 0.44970 0.47567 0.50570 0.50854 0.52801 0.53392 0.55587 0.57428 0.63684 0.65312 0.65636 0.71215 0.75984 0.78001 0.80651 0.82649 0.84162 0.86401 0.88031 0.90154 0.91642 0.92647 0.93736 0.95974 0.99900 1.01437 1.06613 1.09703 1.20371 1.22172 1.31533 1.33650 1.52634 1.72281 1.85820 1.89318 1.94994 22.13605 22.41580 22.48241 22.54594 22.58724 22.68328 31.31046 41.42496 41.53460 52.92228 52.93934 52.96367 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 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 -24.33284 -24.32639 -24.32521 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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 H 1S|2S|14 H 1S|2S 1.13101 0.86125 1.03181 0.91555 1.30195 1.22063 1.38791 0.41327 0.38403 0.49122 1.13100 0.86128 1.02995 0.91682 1.26804 1.24534 1.39885 0.40944 0.40274 0.49656 1.13101 0.86127 1.03071 0.91584 1.10239 1.41755 1.39193 0.33024 0.47512 0.49379 1.13277 0.85881 0.99261 0.93117 1.35331 0.88520 1.04454 0.44023 0.18752 0.37059 1.13280 0.85876 0.99674 0.92959 1.13456 1.11816 1.02369 0.31106 0.30237 0.35760 1.15966 0.83049 0.89495 0.63688 0.98787 0.95151 0.97227 0.16737 0.05745 0.31040 1.17432 0.81404 0.76063 0.37454 0.79902 0.91658 0.87578 -0.06391 -0.16659 0.23514 1.17448 0.81397 0.78002 0.30046 0.85284 0.80688 0.83679 0.02820 -0.04118 0.17334 1.17432 0.81408 0.75340 0.57350 0.90025 0.97036 0.76573 0.11794 0.15407 0.21446 1.17441 0.81405 0.77322 0.31109 0.84954 0.80298 0.87023 0.00062 -0.02994 0.19870 1.17428 0.81417 0.74910 0.56014 0.89386 0.95608 0.80708 0.06165 0.16279 0.24786 1.17447 0.81400 0.78085 0.31138 0.71661 0.94284 0.84342 0.01283 -0.01365 0.19213 0.49552 0.17838 0.49935 0.19706 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 F F F O O N C C C C C C H H -0.138637 -0.160018 -0.149838 -0.196750 -0.165328 0.031146 0.280440 0.274207 -0.438128 0.235102 -0.427008 0.225116 0.326100 0.303596 0.00000 1.08022096e+00 -4.39547158e-01 -4.78429288e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7456 -1.1172 -0.0001 2.9642 -85.1407 -66.2091 -63.8899 -2.4835 0.0000 -0.0011 -13.3942 5.5375 7.8567 -2.4835 0.0000 -0.0011 23.1770 -12.9109 -0.0012 16.0775 -11.4006 -0.0001 -0.6808 -0.1562 -0.0020 0.0029 -1793.1586 -674.2619 -57.0328 33.8233 -0.0080 3.4165 -0.0169 -0.0038 -0.0145 -421.0417 -258.4765 -125.9350 -0.0127 0.0020 7.4838 0 -733.6679959 4.864E-9 1.024E-4 -9.9582264,4.116995,5.8412314,-1.8464237,-0.0000255,-0.0008087 C01 [X(C6H2F3N1O2)] 1.080221 -0.4395472 -0.0000478 @ -0.000022138 0.000020484 -0.000000185 -0.000040760 -0.000112711 0.000000021 -0.000064697 0.000032672 -0.000000020 0.000105960 -0.000018806 -0.000006056 0.000255382 0.000133491 -0.000005700 -0.000424253 -0.000057000 0.000016675 0.000004442 -0.000155473 -0.000003859 -0.000071518 0.000074324 -0.000000747 0.000110844 0.000090745 -0.000000780 0.000006806 0.000210745 0.000000258 0.000078542 -0.000045575 0.000000249 0.000077097 -0.000163515 0.000000086 0.000007247 -0.000000201 0.000000030 -0.000022953 -0.000009180 0.000000027 175.06490959999996 AuxInfo=1/0/N:11,9,12,10,8,7,3,2,1,6,4,5/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.1,12.1/rA:14FFFO1O1NC3C3C3C3C3C3HH/rB:;;;;s4s5;s6;s1s7;s7;s2s9;s8;s3s10s11;s9;s11;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000075012 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C6H2F3NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 175.06490959999996 0 1 AuxInfo=1/0/N:11,9,12,10,8,7,3,2,1,6,4,5/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.1,12.1/rA:14FFFO1O1NC3C3C3C3C3C3HH/rB:;;;;s4s5;s6;s1s7;s7;s2s9;s8;s3s10s11;s9;s11;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17460.inp" -scrdir="/scratch/" chk=000075012-Freq.chk nprocshared=8 mem=31GB #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 000075012 1 2 3 4 5 6 7 8 9 10 11 12 13 14 19 19 19 16 16 14 12 12 12 12 12 12 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1 1 1 0 0 2 0 0 0 0 0 0 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 (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| 0.000424 0.000102 0.000825 0.000268 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.067053e-07 Optimization completed. -- Stationary point found. 1 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 681.3702738065 124 296 124 44 44 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 175.06490959999996 AuxInfo=1/0/N:11,9,12,10,8,7,3,2,1,6,4,5/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.1,12.1/rA:14FFFO1O1NC3C3C3C3C3C3HH/rB:;;;;s4s5;s6;s1s7;s7;s2s9;s8;s3s10s11;s9;s11;/rC:;;;;;;;;;;;;;; 0.000000 5.582900 0.000000 4.790537 2.783475 0.000000 4.266878 4.959745 6.335014 0.000000 2.665230 6.039895 6.436311 2.281599 0.000000 2.982536 4.891257 5.683233 1.292613 1.286029 0.000000 2.461309 3.706808 4.200156 2.369209 2.384455 1.484478 0.000000 1.386895 4.197365 3.690033 3.686634 2.880755 2.556293 1.419590 0.000000 3.736010 2.416749 3.699275 2.718799 3.639626 2.475110 1.415156 2.448528 0.000000 4.191620 1.391820 2.421957 4.114601 4.811347 3.764640 2.430826 2.805682 1.395813 0.000000 2.378656 3.708929 2.411910 4.825465 4.285893 3.837889 2.456937 1.407149 2.835095 2.446650 0.000000 3.662726 2.423268 1.388101 4.984559 5.068659 4.295509 2.812107 2.419742 2.438178 1.414442 1.400842 0.000000 4.623164 2.676186 4.592458 2.341296 3.930396 2.649938 2.168216 3.434733 1.093163 2.173681 3.928170 3.437062 0.000000 2.598088 4.593636 2.660583 5.805435 4.963272 4.726218 3.447258 2.173561 3.927964 3.440349 1.092869 2.172708 5.021031 0.000000 C6H2F3NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 175.06490959999996 AuxInfo=1/0/N:11,9,12,10,8,7,3,2,1,6,4,5/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.1,12.1/rA:14FFFO1O1NC3C3C3C3C3C3HH/rB:;;;;s4s5;s6;s1s7;s7;s2s9;s8;s3s10s11;s9;s11;/rC:;;;;;;;;;;;;;; 1.5729400 0.6529487 0.4614108 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= 2926 NPrTT= 15834 LenC2= 2695 LenP2D= 9844. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 3.09D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 121 121 121 121 121 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -733.398165671077 -733.489140613633 -0.090974942556 -733.640786531591 -0.151645917958 -733.389369057853 0.251417473738 -733.640771528110 -0.251402470257 -733.613068690379 0.027702837731 -733.667784625757 -0.054715935378 -733.667956236894 -0.000171611137 -733.668000641594 -0.000044404700 -733.668003246508 -0.000002604915 -733.667996709427 0.000006537081 -733.667996747261 -0.000000037834 -733.667996795735 -0.000000048474 -733.667996825801 -0.000000030065 -733.667996849610 -0.000000023809 -733.667996850671 -0.000000001062 -733.667996850760 -0.000000000088 -733.667996850797 -0.000000000037 -733.667996851 18 7.306122581186e+02 -3.090859490735e+03 9.452089619596e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31078267. IVT= 66642 IEndB= 66642 NGot= 4160749568 MDV= 4130647802 LenX= 4130647802 LenY= 4130631985 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= 7750 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= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 4160749300 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31047465. 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 7.82D-15 2.22D-09 XBig12= 3.60D+02 1.12D+01. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 7.82D-15 2.22D-09 XBig12= 3.89D+02 5.46D+00. 42 vectors produced by pass 2 Test12= 7.82D-15 2.22D-09 XBig12= 1.42D+00 1.88D-01. 42 vectors produced by pass 3 Test12= 7.82D-15 2.22D-09 XBig12= 2.69D-03 5.85D-03. 42 vectors produced by pass 4 Test12= 7.82D-15 2.22D-09 XBig12= 9.23D-07 1.29D-04. 15 vectors produced by pass 5 Test12= 7.82D-15 2.22D-09 XBig12= 1.67D-10 1.43D-06. 2 vectors produced by pass 6 Test12= 7.82D-15 2.22D-09 XBig12= 2.95D-14 2.66D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 227 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 81.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 118.523 2.279 94.924 -0.001 0.005 31.059 263.335 -16.031 264.420 -0.006 0.024 43.732 (Enter /mnt/data/applications/G09/g09/l716.exe) PT269.300S 2017-06-10T14:48:21.000+02:00 -24.33284 -24.32639 -24.32521 -18.82433 -18.82293 -14.23947 -10.06235 -10.06065 -10.05202 -10.02188 -9.98301 -9.98179 -1.16941 -1.16216 -1.15484 -1.13521 -0.97980 -0.86838 -0.78614 -0.75310 -0.68604 -0.63621 -0.59594 -0.54895 -0.53503 -0.52133 -0.50736 -0.49796 -0.47329 -0.46599 -0.46059 -0.45768 -0.43756 -0.43223 -0.42089 -0.38447 -0.37100 -0.36260 -0.35549 -0.29580 -0.28924 -0.27929 -0.27365 -0.25939 -0.16324 -0.10103 -0.08063 -0.03962 -0.00925 0.04192 0.04449 0.08311 0.10108 0.12636 0.13405 0.14617 0.17086 0.19542 0.20915 0.21346 0.24287 0.27819 0.28228 0.29503 0.30682 0.31173 0.31641 0.33575 0.33844 0.33922 0.35588 0.35757 0.37328 0.41669 0.42759 0.44970 0.47567 0.50570 0.50854 0.52801 0.53392 0.55587 0.57428 0.63684 0.65312 0.65636 0.71215 0.75984 0.78001 0.80651 0.82649 0.84162 0.86401 0.88031 0.90154 0.91642 0.92647 0.93736 0.95974 0.99900 1.01437 1.06613 1.09703 1.20371 1.22172 1.31533 1.33650 1.52634 1.72281 1.85820 1.89318 1.94994 22.13605 22.41580 22.48241 22.54594 22.58724 22.68328 31.31046 41.42496 41.53460 52.92228 52.93934 52.96367 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 F F F O O N C C C C C C H H -0.138637 -0.160018 -0.149839 -0.196750 -0.165329 0.031148 0.280439 0.274208 -0.438127 0.235102 -0.427009 0.225117 0.326100 0.303595 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 F F F O O N C C C C C C -0.138637 -0.160018 -0.149839 -0.196750 -0.165329 0.031148 0.280439 0.274208 -0.112027 0.235102 -0.123414 0.225117 0.00000 1.07969717e+00 4.40833429e-01 4.73151141e-05 1.18522767e+02 2.27943225e+00 9.49239337e+01 -9.79028879e-04 4.51348232e-03 3.10590039e+01 0.0008 0.0012 0.0014 6.1164 8.3605 8.6021 16.8429 89.5278 164.9578 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 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 16.8077 89.5269 164.9575 200.4966 243.0682 264.9140 303.6800 341.5370 383.3394 399.8832 448.3606 450.0956 581.4490 606.2030 621.0060 679.5425 705.1000 712.2893 742.4141 809.3412 842.3783 907.6549 1020.3452 1121.7358 1152.5519 1197.3932 1208.5154 1286.3355 1358.1655 1390.2518 1418.6647 1490.9853 1594.4869 1622.7470 3188.0121 3194.1147 15.6018 15.0771 11.9518 14.2061 7.2536 18.0798 16.6973 14.3839 12.2235 12.8112 3.2588 15.0690 8.1396 8.6361 6.4448 3.8296 9.0049 8.6428 10.3681 5.0507 1.5678 1.3714 5.8883 2.4935 3.6995 6.8130 1.4128 7.8591 12.3594 10.0956 11.3769 4.3828 10.6557 8.2880 1.0922 1.0936 0.0026 0.0712 0.1916 0.3365 0.2525 0.7476 0.9073 0.9886 1.0583 1.2070 0.3860 1.7986 1.6213 1.8698 1.4644 1.0419 2.6377 2.5835 3.3670 1.9493 0.6555 0.6657 3.6119 1.8486 2.8954 5.7552 1.2157 7.6618 13.4324 11.4966 13.4906 5.7405 15.9615 12.8589 6.5400 6.5738 0.0270 0.8465 5.7426 2.1812 0.0262 0.6530 3.0529 0.7784 0.0875 0.0909 4.7274 0.0858 10.2270 3.9367 6.7365 0.2219 11.2682 5.5366 45.3115 31.3797 22.9542 50.0276 41.5535 14.1238 84.1731 252.4192 20.7326 84.9394 27.3968 15.3692 66.8942 262.7085 74.4936 33.8435 22.2376 2.4129 9 9 9 8 8 7 6 6 6 6 6 6 1 1 0.00 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