Gaussian 09 GINC-KIMIK2034 CBGUSER 000128057 EM64L-G09RevD.01 3-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 129.0461032 0 1 AuxInfo=1/0/N:8,6,7,9,1,5,2,3,4/CRV:4.3,9.1/rA:17FOOO1NCCCC3HHHHHHHH/rB:;;;;s2;s5s6;s1s6;s3s4s7;s6;s7;s8;s8;s5;s5;s2;s3;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10319.inp" -scrdir="/scratch/" chk=000128057.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 000128057 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 19 16 16 16 14 12 12 12 12 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 2 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 (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 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 6 16 9 17 9 7 14 15 7 8 10 9 11 12 13 1.3636 1.4297 0.9723 1.3593 0.981 1.2244 1.4644 1.0194 1.0191 1.5381 1.5233 1.0961 1.5222 1.0968 1.0933 1.0928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 9 7 7 14 2 2 2 7 7 8 5 5 5 6 6 9 1 1 1 6 6 12 3 3 4 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 16 17 14 15 15 7 8 10 8 10 10 6 9 11 9 11 11 6 12 13 12 13 13 4 7 7 108.1533 111.8528 109.4789 110.1981 105.9577 109.3405 107.6076 105.9224 114.9169 109.8434 108.8097 111.6086 107.4306 107.7714 112.8973 109.632 107.2769 108.2447 106.3784 107.792 112.2188 112.4926 109.4265 122.5208 112.0138 125.4653 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 17 17 14 14 14 15 15 15 2 2 2 8 8 8 10 10 10 2 2 2 7 7 7 10 10 10 5 5 6 6 11 11 2 2 2 3 3 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 6 6 6 9 9 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 7 8 10 4 7 6 9 11 6 9 11 5 9 11 5 9 11 5 9 11 1 12 13 1 12 13 1 12 13 3 4 3 4 3 4 -65.6395 59.7996 176.0508 -0.0245 179.8591 54.8655 179.1287 -65.5615 -61.2927 62.9705 178.2804 -174.8532 64.0123 -55.5226 64.0464 -57.0882 -176.623 -59.0195 179.8459 60.3111 55.6092 -61.4798 174.6034 177.6518 60.5628 -63.354 -58.7313 -175.8202 60.2629 145.0393 -35.0812 -91.4831 88.3965 29.4017 -150.7187 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 87 102 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 17 17 17 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= 2485 NPrTT= 12774 LenC2= 2397 LenP2D= 8868. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 3.86D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00118 0.00368 0.00520 0.00722 0.01144 0.01267 0.02232 0.03957 0.04489 0.04981 0.05106 0.05449 0.05833 0.06080 0.06483 0.07298 0.14132 0.15262 0.16003 0.16114 0.16186 0.16681 0.17254 0.18117 0.19316 0.20588 0.22615 0.24846 0.26395 0.28684 0.29886 0.32756 0.33885 0.34092 0.34362 0.34541 0.38770 0.40782 0.43044 0.44535 0.50324 0.51146 0.52504 0.54405 0.90534 RFO step: Lambda=-1.44369631D-07. 1 2 3 0.00163052 0.00000236 0.00000000 0.00000221 0.00000047 0.00000047 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 2.75865 2.75299 1.87877 2.66098 1.88078 2.35723 2.75434 1.92555 1.93199 2.98294 2.89216 2.08558 2.88599 2.11043 2.09093 2.08793 1.88949 1.91706 2.02756 2.01772 2.01375 1.94651 1.99313 1.82546 1.94023 1.86002 1.88899 1.95077 1.89266 1.99675 1.96579 1.81632 1.83964 1.91000 1.86354 1.87021 1.95460 1.91671 1.94590 2.12704 1.95154 2.20457 -1.02686 1.19097 -3.03054 0.02235 -3.10986 1.36797 -2.73796 -0.69056 -2.47322 -0.29596 1.75144 -2.85956 1.28767 -0.69588 1.17738 -0.95857 -2.94213 -0.87733 -3.01328 1.28635 1.25634 -0.80659 -2.97847 -2.80578 1.41447 -0.75740 -0.76873 -2.83166 1.27965 -2.97630 0.17518 -0.80796 2.34352 1.16131 -1.97040 -0.00005 0.00005 0.00006 0.00008 0.00003 0.00005 0.00015 0.00013 0.00010 0.00004 0.00002 0.00001 -0.00001 0.00002 0.00002 0.00003 -0.00001 0.00000 -0.00007 0.00003 0.00004 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00003 -0.00001 -0.00002 0.00001 -0.00027 -0.00001 0.00006 -0.00010 0.00009 0.00008 0.00041 0.00017 0.00010 0.00000 0.00005 0.00004 0.00002 0.00005 0.00008 0.00007 0.00007 0.00015 -0.00017 0.00037 0.00027 0.00015 -0.00001 -0.00007 -0.00017 -0.00002 0.00013 0.00016 0.00016 -0.00023 -0.00032 -0.00007 0.00027 0.00008 0.00023 -0.00005 -0.00001 -0.00008 -0.00016 0.00000 -0.00002 0.00002 0.00045 0.00033 0.00044 -0.00016 -0.00027 0.00241 0.00223 0.00254 0.00313 0.00295 0.00326 0.00024 0.00014 0.00000 0.00027 0.00017 0.00004 0.00022 0.00012 -0.00001 -0.00088 -0.00121 -0.00094 -0.00083 -0.00116 -0.00089 -0.00088 -0.00121 -0.00094 -0.00200 -0.00211 -0.00189 -0.00200 -0.00196 -0.00208 -0.00005 0.00010 0.00008 0.00017 0.00000 0.00003 -0.00007 0.00006 0.00006 0.00025 0.00003 -0.00002 -0.00011 -0.00007 0.00002 0.00003 -0.00001 -0.00015 -0.00016 -0.00015 0.00024 0.00004 0.00005 -0.00006 0.00009 -0.00007 -0.00008 -0.00015 -0.00019 -0.00004 -0.00007 0.00020 0.00028 0.00012 -0.00004 0.00012 -0.00008 0.00003 -0.00013 0.00002 -0.00012 0.00010 0.00102 0.00123 0.00112 -0.00027 -0.00036 0.00043 0.00010 0.00030 0.00042 0.00009 0.00029 -0.00039 0.00002 -0.00039 -0.00057 -0.00016 -0.00057 -0.00048 -0.00007 -0.00048 -0.00040 -0.00038 -0.00017 -0.00023 -0.00020 0.00000 -0.00031 -0.00028 -0.00007 -0.00109 -0.00118 -0.00147 -0.00156 -0.00110 -0.00120 -0.00032 0.00009 0.00013 0.00007 0.00009 0.00011 0.00034 0.00024 0.00017 0.00026 0.00008 0.00003 -0.00009 -0.00003 0.00009 0.00010 0.00006 0.00000 -0.00034 0.00021 0.00050 0.00019 0.00005 -0.00013 -0.00008 -0.00009 0.00005 0.00001 -0.00003 -0.00027 -0.00039 0.00014 0.00055 0.00020 0.00018 0.00007 -0.00009 -0.00005 -0.00029 0.00002 -0.00014 0.00012 0.00147 0.00156 0.00156 -0.00042 -0.00062 0.00284 0.00233 0.00284 0.00355 0.00304 0.00355 -0.00015 0.00016 -0.00039 -0.00030 0.00001 -0.00053 -0.00026 0.00005 -0.00049 -0.00128 -0.00158 -0.00111 -0.00106 -0.00136 -0.00089 -0.00118 -0.00149 -0.00101 -0.00309 -0.00330 -0.00336 -0.00357 -0.00307 -0.00327 2.75833 2.75309 1.87890 2.66105 1.88087 2.35734 2.75468 1.92579 1.93216 2.98320 2.89224 2.08561 2.88590 2.11040 2.09102 2.08803 1.88955 1.91706 2.02722 2.01793 2.01425 1.94670 1.99318 1.82534 1.94016 1.85993 1.88904 1.95078 1.89264 1.99647 1.96540 1.81646 1.84018 1.91020 1.86372 1.87028 1.95451 1.91665 1.94561 2.12706 1.95139 2.20469 -1.02539 1.19253 -3.02898 0.02193 -3.11048 1.37081 -2.73563 -0.68772 -2.46967 -0.29292 1.75499 -2.85971 1.28783 -0.69627 1.17708 -0.95856 -2.94266 -0.87759 -3.01323 1.28585 1.25506 -0.80818 -2.97957 -2.80684 1.41311 -0.75829 -0.76991 -2.83314 1.27864 -2.97939 0.17189 -0.81132 2.33995 1.15824 -1.97367 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000149 0.000033 0.005524 0.001631 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.596339e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 6 16 9 17 9 7 14 15 7 8 10 9 11 12 13 1.4598 1.4568 0.9942 1.4081 0.9953 1.2474 1.4575 1.019 1.0224 1.5785 1.5305 1.1036 1.5272 1.1168 1.1065 1.1049 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 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 6 9 7 7 14 2 2 2 7 7 8 5 5 5 6 6 9 1 1 1 6 6 12 3 3 4 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 16 17 14 15 15 7 8 10 8 10 10 6 9 11 9 11 11 6 12 13 12 13 13 4 7 7 108.2598 109.8395 116.1707 115.607 115.3791 111.527 114.1981 104.5913 111.1673 106.571 108.2312 111.7709 108.4415 114.4051 112.6313 104.0673 105.4035 109.4347 106.7728 107.155 111.9904 109.8191 111.4917 121.8703 111.8148 126.3124 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 16 16 16 17 17 14 14 14 15 15 15 2 2 2 8 8 8 10 10 10 2 2 2 7 7 7 10 10 10 5 5 6 6 11 2 2 2 3 3 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 6 6 6 9 9 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 7 8 10 4 7 6 9 11 6 9 11 5 9 11 5 9 11 5 9 11 1 12 13 1 12 13 1 12 13 3 4 3 4 3 -58.8346 68.2376 -173.6371 1.2807 -178.1817 78.3788 -156.8736 -39.5661 -141.7049 -16.9574 100.3502 -163.8405 73.7782 -39.871 67.4591 -54.9222 -168.5715 -50.2671 -172.6484 73.7024 71.983 -46.2144 -170.6535 -160.7593 81.0433 -43.3959 -44.0447 -162.2421 73.3188 -170.5293 10.0373 -46.2928 134.2738 66.538 -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 0 129.0461032 AuxInfo=1/0/N:8,6,7,9,1,5,2,3,4/CRV:4.3,9.1/rA:17FOOO1NCCCC3HHHHHHHH/rB:;;;;s2;s5s6;s1s6;s3s4s7;s6;s7;s8;s8;s5;s5;s2;s3;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.686586 0.000000 5.037440 3.103265 0.000000 4.582082 3.899923 2.266314 0.000000 4.314006 3.720002 3.539517 2.793090 0.000000 2.341055 1.429676 3.256608 3.307174 2.483732 0.000000 3.739482 2.422026 2.390752 2.445131 1.464350 1.538090 0.000000 1.363603 2.383702 4.010588 3.301203 3.083751 1.523313 2.580780 0.000000 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0.00027 -0.00943 -0.00467 -0.00004 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.13092 0.86141 1.01955 0.91647 1.13416 1.39160 1.41958 0.33724 0.46961 0.50077 1.13230 0.85949 0.94583 0.89852 1.29594 0.98994 1.17784 0.47185 0.24225 0.37825 1.13231 0.85940 0.95401 0.86777 1.17138 1.09421 1.20728 0.39597 0.29694 0.40889 1.13249 0.85918 0.97600 0.83755 1.11274 1.20218 1.08051 0.38463 0.38877 0.23556 1.15941 0.83094 0.84725 0.79290 1.19319 0.90083 0.96780 0.51010 0.16756 0.13494 1.17441 0.81403 0.75121 0.52853 0.90262 0.73868 0.93363 0.09062 0.07827 0.15488 1.17429 0.81406 0.73475 0.59723 0.88342 0.81892 0.92758 0.06982 0.03650 0.21407 1.17435 0.81415 0.76165 0.55050 0.69400 0.95905 0.95011 0.04029 0.17977 0.11055 1.17459 0.81389 0.81120 0.22808 0.78941 0.78982 0.88166 0.15628 0.10828 0.11824 0.51868 0.22100 0.51278 0.18590 0.52146 0.26508 0.52152 0.29736 0.50924 0.22256 0.50697 0.22588 0.49817 0.15868 0.47676 0.13835 1.0735 -0.2991 0.3421 1.1657 -62.1269 -49.5717 -53.7452 12.0768 1.3244 7.1890 -6.9790 5.5762 1.4028 12.0768 1.3244 7.1890 34.5660 4.6348 -5.7945 -1.2774 15.2440 2.1398 -6.1543 -0.6842 13.1783 1.4835 -835.8745 -332.9048 -253.7423 53.0447 34.6384 32.2627 12.8127 -10.8315 7.4162 -190.4199 -186.5092 -102.5044 16.1074 15.1652 13.9544 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 129.0461032 AuxInfo=1/0/N:8,6,7,9,1,5,2,3,4/CRV:4.3,9.1/rA:17FOOO1NCCCC3HHHHHHHH/rB:;;;;s2;s5s6;s1s6;s3s4s7;s6;s7;s8;s8;s5;s5;s2;s3;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.059213 0.000000 4.569580 2.805433 0.000000 5.270330 4.400225 2.322424 0.000000 4.231659 3.772854 3.673491 2.760684 0.000000 2.441344 1.456821 2.874701 3.665176 2.514504 0.000000 3.817942 2.510305 2.431758 2.478824 1.457531 1.578504 0.000000 1.459817 2.508475 3.291539 3.811960 3.086443 1.530463 2.564892 0.000000 4.450324 3.170207 1.408130 1.247390 2.421781 2.584429 1.527199 3.017200 0.000000 2.548715 2.037261 3.924750 4.497635 2.654114 1.103639 2.168733 2.148767 3.495511 0.000000 4.574384 2.538218 2.693765 3.094858 2.171807 2.143796 1.116789 3.466085 2.117923 2.517007 0.000000 2.070648 2.719007 2.838214 3.659498 3.754271 2.198816 3.012177 1.106470 2.922527 3.073146 3.875119 0.000000 2.074445 3.439919 3.769702 3.588274 2.655312 2.170196 2.673873 1.104884 3.105700 2.572509 3.728720 1.827793 0.000000 4.616804 4.141601 4.501731 3.713000 1.018957 2.942310 2.114882 3.699433 3.329330 2.694785 2.458841 4.519828 3.298772 0.000000 4.955748 4.571731 3.858292 2.306669 1.022368 3.360775 2.111324 3.709507 2.463738 3.644194 2.791906 4.199385 3.120097 1.725256 0.000000 3.523336 0.994200 2.058065 4.021237 4.064103 2.004592 2.669014 2.757177 2.813545 2.867760 2.724325 2.576375 3.685132 4.609843 4.697741 0.000000 5.295416 3.737747 0.995266 2.407782 4.394360 3.818591 3.300314 4.016737 1.981075 4.886349 3.577070 3.377100 4.407818 5.283586 4.388366 2.901105 0.000000 2.1558788 1.0845024 0.9558850 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= 105 105 105 105 105 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 2485 NPrTT= 12774 LenC2= 2396 LenP2D= 8827. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 3.94D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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= 104 104 104 105 105 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -536.638382921615 -536.705078188915 -0.066695267300 -536.765170587987 -0.060092399072 -536.272604403186 0.492566184801 -536.797017531490 -0.524413128304 -536.846089316557 -0.049071785067 -536.849402458215 -0.003313141658 -536.849596742883 -0.000194284668 -536.849605794612 -0.000009051729 -536.849607564991 -0.000001770379 -536.849731039462 -0.000123474471 -536.849731133037 -0.000000093575 -536.849731093846 0.000000039192 -536.849731167469 -0.000000073623 -536.849731171405 -0.000000003937 -536.849731171492 -0.000000000087 -536.849731171512 -0.000000000020 -536.849731171524 -0.000000000011 -536.849731172 18 5.352811504827e+02 -2.259826045428e+03 6.894577788816e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17082368. IVT= 53564 IEndB= 53564 NGot= 939524096 MDV= 923387577 LenX= 923387577 LenY= 923375900 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.22354511e-01 -1.17673540e-01 1.34601141e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 9 8 8 8 7 6 6 6 6 1 1 1 1 1 1 1 1 -0.064035713 0.016921060 0.000223048 -0.013362330 0.018191283 -0.020465814 0.000598861 0.022765064 -0.018425452 0.005381383 -0.020134155 0.036148025 -0.001193399 -0.011046846 -0.000482833 0.003720883 0.006392089 0.005700763 0.008253532 -0.010705271 -0.003878179 0.041468851 -0.020254961 0.002777354 -0.012260651 -0.003784295 -0.021680012 -0.001293216 -0.001325726 -0.005496811 -0.002950749 0.005388478 -0.002768008 0.010687891 0.001901597 0.006459179 0.003208328 -0.010333333 0.001696578 0.000243666 -0.004991567 -0.012939550 0.006387498 -0.005507170 0.012580438 0.007254966 0.012956252 0.010594780 0.007890198 0.003567499 0.009956494 0.064035713 0.015581912 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -536.875647923686 -536.875669440526 -0.000021516840 -536.875669543284 -0.000000102758 -536.875669545060 -0.000000001776 -536.875669600940 -0.000000055880 -536.875669605123 -0.000000004183 -536.875669605294 -0.000000000171 -536.875669605322 -0.000000000028 -536.875669605312 0.000000000010 -536.875669605 9 5.345361399635e+02 -2.241588159461e+03 6.810542983414e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17081086. IVT= 53564 IEndB= 53564 NGot= 939524096 MDV= 923387577 LenX= 923387577 LenY= 923375900 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= 5671 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 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 -24.237186 -18.846930 -18.801697 -18.760581 -13.996144 -10.069147 -9.975891 -9.968842 -9.968115 -1.056255 -1.050552 -0.972554 -0.935887 -0.833701 -0.710077 -0.662756 -0.593802 -0.556258 -0.496518 -0.473520 -0.458705 -0.442924 -0.428572 -0.422681 -0.412680 -0.400150 -0.382723 -0.369906 -0.357004 -0.313325 -0.297441 -0.280788 -0.273193 -0.267694 -0.232195 -0.198893 -0.083349 0.004901 0.025990 0.057146 0.078677 0.093634 0.107766 0.118455 0.133388 0.135424 0.156169 0.162350 0.183415 0.197967 0.202558 0.217854 0.248246 0.287164 0.303184 0.326983 0.335173 0.356126 0.364329 0.388542 0.400572 0.425911 0.444495 0.451459 0.475992 0.499126 0.549030 0.583121 0.608573 0.618792 0.623337 0.671127 0.735490 0.756829 0.785903 0.809353 0.821067 0.851295 0.896565 0.924274 0.939541 0.967863 0.972986 0.983322 1.003144 1.049762 1.081475 1.102115 1.127738 1.162137 1.206609 1.285208 1.385556 1.576148 1.648118 1.684804 1.880599 22.327635 22.487278 22.560960 22.606818 31.462317 41.422417 41.494247 41.508946 52.963478 37.169539 29.116249 29.116980 29.118083 22.049203 15.957226 15.958379 15.959371 15.958752 3.649106 2.518585 2.841715 2.516346 1.829250 1.797642 1.791207 1.759234 1.742007 1.443731 1.552282 2.015336 1.601372 1.829889 1.534928 1.952893 2.046809 1.988623 1.812412 1.865817 2.401044 2.711518 2.675648 2.604054 2.348273 2.247587 1.786983 2.306275 1.634670 2.119746 1.882693 1.595743 1.797512 1.862806 1.536740 1.654885 1.811462 1.426654 1.510126 1.833383 1.845274 1.705797 1.773066 2.032565 1.639437 1.683116 2.059961 1.704872 2.229252 1.632724 2.288327 2.009046 1.561079 2.079521 2.685980 2.327969 2.252351 2.329375 2.555703 2.505094 2.396177 2.436132 2.301700 2.848398 2.574521 2.700870 2.813955 2.839446 3.087702 3.138830 3.016595 2.938295 3.137488 3.107911 3.078437 2.838555 2.984130 3.077508 2.819290 2.854056 2.942221 3.073418 2.941478 3.406919 4.795984 5.106630 4.964899 6.160880 57.408977 57.405562 57.397553 57.373508 80.073095 105.853945 105.842850 105.849022 135.443681 5.345361399635D+02 PT949S Mon Jul 3 09:05:23 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 F O O O N C C C C H H H H H H H H -0.181304 -0.392219 -0.388141 -0.209624 -0.504930 -0.166874 -0.270638 -0.234420 0.128537 0.260326 0.301325 0.213465 0.181123 0.268198 0.267144 0.343145 0.384888 0.00000 -10.06915 -9.97589 -9.96884 -9.96812 -1.05625 -1.05055 -0.97255 -0.93589 -0.83370 -0.71008 -0.66276 -0.59380 -0.55626 -0.49652 -0.47352 -0.45871 -0.44292 -0.42857 -0.42268 -0.41268 -0.40015 -0.38272 -0.36991 -0.35700 -0.31333 -0.29744 -0.28079 -0.27319 -0.26769 -0.23219 -0.19889 -0.08335 0.00490 0.02599 0.05715 0.07868 0.09363 0.10777 0.11846 0.13339 0.13542 0.15617 0.16235 0.18341 0.19797 0.20256 0.21785 0.24825 0.28716 0.30318 0.32698 0.33517 0.35613 0.36433 0.38854 0.40057 0.42591 0.44450 0.45146 0.47599 0.49913 0.54903 0.58312 0.60857 0.61879 0.62334 0.67113 0.73549 0.75683 0.78590 0.80935 0.82107 0.85130 0.89657 0.92427 0.93954 0.96786 0.97299 0.98332 1.00314 1.04976 1.08147 1.10212 1.12774 1.16214 1.20661 1.28521 1.38556 1.57615 1.64812 1.68480 1.88060 22.32764 22.48728 22.56096 22.60682 31.46232 41.42242 41.49425 41.50895 52.96348 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 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 -24.23719 -18.84693 -18.80170 -18.76058 -13.99614 -10.06915 -9.97589 -9.96884 -9.96812 -1.05625 -1.05055 -0.97255 -0.93589 -0.83370 -0.71008 -0.66276 -0.59380 -0.55626 -0.49652 -0.47352 -0.45871 -0.44292 -0.42857 -0.42268 -0.41268 -0.40015 -0.38272 -0.36991 -0.35700 -0.31333 -0.29744 -0.28079 -0.27319 -0.26769 -0.23219 -0.19889 -0.08335 0.00490 0.02599 0.05715 0.07868 0.09363 0.10777 0.11846 0.13339 0.13542 0.15617 0.16235 0.18341 0.19797 0.20256 0.21785 0.24825 0.28716 0.30318 0.32698 0.33517 0.35613 0.36433 0.38854 0.40057 0.42591 0.44450 0.45146 0.47599 0.49913 0.54903 0.58312 0.60857 0.61879 0.62334 0.67113 0.73549 0.75683 0.78590 0.80935 0.82107 0.85130 0.89657 0.92427 0.93954 0.96786 0.97299 0.98332 1.00314 1.04976 1.08147 1.10212 1.12774 1.16214 1.20661 1.28521 1.38556 1.57615 1.64812 1.68480 1.88060 22.32764 22.48728 22.56096 22.60682 31.46232 41.42242 41.49425 41.50895 52.96348 0.57960 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.13929 0.01162 -0.00101 0.01051 0.00289 0.02002 0.02817 0.02164 0.01002 -0.00348 0.01855 -0.00408 -0.01213 0.00528 0.00750 -0.01411 0.01432 -0.00100 0.00773 0.00026 0.00039 0.00104 -0.00033 -0.00019 0.00075 0.00099 -0.00103 -0.00063 -0.00345 -0.03701 -0.01989 0.00476 0.00071 0.00518 -0.00837 0.00150 0.00336 -0.00065 0.00396 0.00691 -0.00698 0.00281 -0.00942 0.00264 -0.00229 0.00391 0.01037 -0.00584 -0.00691 -0.00195 0.01418 0.00972 0.00002 -0.00821 0.00131 -0.00054 0.00855 0.01184 -0.00111 0.00662 0.01405 -0.01041 0.00603 -0.00501 0.00914 0.00436 0.01088 0.00189 0.02316 -0.00270 0.00719 -0.00793 -0.00979 -0.00123 0.00718 0.00093 0.00470 -0.00114 -0.01380 -0.00677 0.00426 -0.01513 -0.02042 0.00185 -0.00185 0.02322 -0.02689 0.14315 -0.00127 0.00035 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0.00161 0.00060 0.00015 0.00079 0.01055 0.00361 -0.00016 -0.00783 -0.02679 0.03822 -0.05966 0.06714 0.02908 0.01704 -0.01053 0.03359 -0.03622 -0.03059 0.00273 0.02986 0.05720 0.03202 -0.04754 0.01336 0.01251 -0.01995 0.01734 0.05121 -0.00718 -0.00805 0.02424 1.24081 -0.12485 -0.30240 -0.32689 -0.81844 -0.18891 0.13406 0.11852 0.03353 0.24583 0.16439 -0.43957 0.00436 -0.35257 -0.03261 0.09642 -0.01730 -0.00959 0.24625 -0.37564 0.10415 -0.72648 -0.21382 -0.36656 0.32448 0.22000 -0.05357 -0.10981 -0.40527 0.00322 0.00679 -0.08380 0.30500 -0.22997 -0.16955 -0.96926 -0.66271 -0.60614 -0.54944 -1.14562 0.49965 -0.34689 -0.62442 -0.36586 -0.43216 -0.27028 -0.53342 -0.14387 -0.40917 0.03135 -0.10408 0.17555 -0.42603 -0.41794 0.14619 -0.30893 -0.21207 -0.34774 -0.18374 0.07931 -0.00760 -0.04035 -0.06577 0.03820 -0.00623 -0.00148 -0.00105 -0.00005 0.00710 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.13100 0.86139 1.02093 0.93259 1.07690 1.41768 1.41405 0.36312 0.50023 0.51483 1.13234 0.85948 0.94583 0.90885 1.23925 0.97285 1.23136 0.44511 0.24456 0.45136 1.13234 0.85942 0.94894 0.89092 1.20085 1.06196 1.18896 0.44977 0.29472 0.42566 1.13255 0.85913 0.97939 0.85102 1.06382 1.21362 1.09476 0.30606 0.38230 0.33860 1.15916 0.83136 0.81572 0.77760 1.14035 0.90197 1.07392 0.44065 0.17504 0.33841 1.17448 0.81406 0.75038 0.51934 0.88482 0.73895 0.91623 0.09834 0.05537 0.14434 1.17435 0.81412 0.73199 0.60232 0.87577 0.81880 0.90812 0.08128 0.01244 0.17084 1.17448 0.81414 0.75858 0.60185 0.62502 0.99192 0.92787 0.02839 0.18651 0.11148 1.17470 0.81392 0.81218 0.24869 0.82117 0.77772 0.81622 0.13641 0.08815 0.14270 0.51338 0.23481 0.50487 0.21342 0.51374 0.28835 0.50898 0.26015 0.49914 0.21079 0.48927 0.19070 0.47776 0.15975 0.46683 0.13696 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 F O O O N C C C C H H H H H H H H -0.232714 -0.430979 -0.453546 -0.221254 -0.654166 -0.096316 -0.190028 -0.220233 0.168131 0.251810 0.281708 0.197919 0.230871 0.290069 0.320025 0.362493 0.396208 0.00000 1.49488661e+00 -9.31073208e-02 -5.57478347e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7996 -0.2367 -0.1417 3.8096 -64.9912 -49.1745 -50.2454 7.0401 -0.3820 9.5531 -10.1875 5.6292 4.5583 7.0401 -0.3820 9.5531 36.5737 7.5265 2.0597 15.3971 11.0868 -6.6165 5.1757 -1.5152 3.1668 4.7561 -927.2023 -351.7079 -245.0170 76.5761 8.3891 34.8947 22.4956 -12.2328 14.9046 -192.7560 -182.9235 -95.8946 23.3143 -3.0574 31.7267 0 -536.8756696 4.049E-9 5.351E-5 -7.5741338,4.1851505,3.3889833,5.2341628,-0.2840011,7.1024753 C01 [X(C4H8F1N1O3)] 1.4948866 -0.0931073 -0.0557478 @ 0.000044789 -0.000019453 -0.000007519 -0.000080080 0.000023837 -0.000059695 -0.000002779 0.000073808 -0.000032822 0.000037690 -0.000017074 0.000030322 0.000021838 -0.000094353 0.000098591 0.000027065 -0.000032081 0.000056251 0.000046159 0.000178598 -0.000041319 -0.000097135 0.000029847 -0.000027814 -0.000088346 -0.000091958 0.000008061 -0.000001921 0.000005398 -0.000025463 -0.000002941 -0.000001079 -0.000024722 0.000018297 -0.000010563 0.000013937 0.000001606 -0.000028535 0.000014435 -0.000050482 -0.000007535 -0.000127721 0.000069558 -0.000040663 0.000059707 0.000042702 0.000021755 0.000030058 0.000013980 0.000010050 0.000035713 129.0461032 AuxInfo=1/0/N:8,6,7,9,1,5,2,3,4/CRV:4.3,9.1/rA:17FOOO1NCCCC3HHHHHHHH/rB:;;;;s2;s5s6;s1s6;s3s4s7;s6;s7;s8;s8;s5;s5;s2;s3;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000128057 EM64L-G09RevD.01 3-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C4H8FNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 129.0461032 0 1 AuxInfo=1/0/N:8,6,7,9,1,5,2,3,4/CRV:4.3,9.1/rA:17FOOO1NCCCC3HHHHHHHH/rB:;;;;s2;s5s6;s1s6;s3s4s7;s6;s7;s8;s8;s5;s5;s2;s3;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7821.inp" -scrdir="/scratch/" chk=000128057-Freq.chk nprocshared=4 mem=7GB #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 000128057 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 19 16 16 16 14 12 12 12 12 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 2 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 (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| 0.000154 0.000058 0.016865 0.005503 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.676883e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 489.1220372376 106 248 106 36 36 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 129.0461032 AuxInfo=1/0/N:8,6,7,9,1,5,2,3,4/CRV:4.3,9.1/rA:17FOOO1NCCCC3HHHHHHHH/rB:;;;;s2;s5s6;s1s6;s3s4s7;s6;s7;s8;s8;s5;s5;s2;s3;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.059213 0.000000 4.569580 2.805433 0.000000 5.270329 4.400225 2.322424 0.000000 4.231659 3.772854 3.673491 2.760684 0.000000 2.441345 1.456821 2.874701 3.665176 2.514505 0.000000 3.817942 2.510305 2.431758 2.478824 1.457532 1.578503 0.000000 1.459817 2.508475 3.291539 3.811960 3.086444 1.530463 2.564892 0.000000 4.450324 3.170207 1.408130 1.247390 2.421781 2.584428 1.527199 3.017200 0.000000 2.548716 2.037260 3.924750 4.497635 2.654114 1.103639 2.168732 2.148767 3.495511 0.000000 4.574385 2.538219 2.693765 3.094858 2.171807 2.143796 1.116789 3.466086 2.117923 2.517007 0.000000 2.070648 2.719007 2.838215 3.659497 3.754272 2.198816 3.012177 1.106469 2.922526 3.073146 3.875120 0.000000 2.074445 3.439920 3.769703 3.588274 2.655312 2.170196 2.673873 1.104885 3.105699 2.572509 3.728720 1.827793 0.000000 4.616804 4.141601 4.501731 3.712999 1.018957 2.942310 2.114881 3.699434 3.329330 2.694784 2.458840 4.519827 3.298772 0.000000 4.955749 4.571732 3.858293 2.306668 1.022367 3.360775 2.111325 3.709508 2.463738 3.644194 2.791906 4.199385 3.120098 1.725256 0.000000 3.523337 0.994201 2.058065 4.021238 4.064104 2.004592 2.669014 2.757177 2.813545 2.867761 2.724326 2.576376 3.685132 4.609843 4.697742 0.000000 5.295416 3.737748 0.995265 2.407783 4.394360 3.818590 3.300314 4.016737 1.981075 4.886348 3.577070 3.377100 4.407818 5.283585 4.388366 2.901105 0.000000 C4H8FNO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 129.0461032 AuxInfo=1/0/N:8,6,7,9,1,5,2,3,4/CRV:4.3,9.1/rA:17FOOO1NCCCC3HHHHHHHH/rB:;;;;s2;s5s6;s1s6;s3s4s7;s6;s7;s8;s8;s5;s5;s2;s3;/rC:;;;;;;;;;;;;;;;;; 2.1558785 1.0845024 0.9558850 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= 2485 NPrTT= 12774 LenC2= 2396 LenP2D= 8827. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 3.94D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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= 105 105 105 105 105 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -536.668991043641 -536.730088941218 -0.061097897577 -536.779859024855 -0.049770083637 -536.331845729140 0.448013295715 -536.834300709364 -0.502454980224 -536.871002442942 -0.036701733578 -536.875401257313 -0.004398814372 -536.875640284966 -0.000239027653 -536.875649506698 -0.000009221732 -536.875651407372 -0.000001900674 -536.875657052250 -0.000005644878 -536.875657093437 -0.000000041187 -536.875657108097 -0.000000014660 -536.875657117453 -0.000000009356 -536.875657117777 -0.000000000324 -536.875657117852 -0.000000000075 -536.875657117847 0.000000000005 -536.875657118 17 5.345361987013e+02 -2.241588156182e+03 6.810542631256e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=17081262. IVT= 53740 IEndB= 53740 NGot= 939524096 MDV= 923387401 LenX= 923387401 LenY= 923375724 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= 5671 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 939523816 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=17075199. 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 4.67D-15 1.85D-09 XBig12= 7.24D+01 3.17D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 4.67D-15 1.85D-09 XBig12= 2.96D+01 1.68D+00. 51 vectors produced by pass 2 Test12= 4.67D-15 1.85D-09 XBig12= 7.63D-02 4.69D-02. 51 vectors produced by pass 3 Test12= 4.67D-15 1.85D-09 XBig12= 4.29D-05 1.31D-03. 32 vectors produced by pass 4 Test12= 4.67D-15 1.85D-09 XBig12= 4.21D-09 1.23D-05. 3 vectors produced by pass 5 Test12= 4.67D-15 1.85D-09 XBig12= 4.65D-13 1.31D-07. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 239 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 59.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 64.005 1.254 63.943 -8.094 0.953 51.858 104.523 10.863 108.139 -24.418 -6.397 86.082 (Enter /mnt/data/applications/G09/g09/l716.exe) PT362.500S Mon Jul 3 09:07:44 2017 -24.23719 -18.84693 -18.80170 -18.76059 -13.99615 -10.06915 -9.97589 -9.96884 -9.96812 -1.05625 -1.05055 -0.97255 -0.93589 -0.83370 -0.71008 -0.66276 -0.59380 -0.55626 -0.49652 -0.47352 -0.45870 -0.44292 -0.42857 -0.42268 -0.41268 -0.40015 -0.38272 -0.36991 -0.35700 -0.31332 -0.29744 -0.28079 -0.27319 -0.26769 -0.23220 -0.19889 -0.08335 0.00490 0.02600 0.05715 0.07868 0.09363 0.10776 0.11845 0.13339 0.13542 0.15616 0.16236 0.18341 0.19796 0.20253 0.21785 0.24824 0.28714 0.30317 0.32697 0.33516 0.35613 0.36435 0.38854 0.40055 0.42590 0.44452 0.45147 0.47598 0.49911 0.54904 0.58312 0.60858 0.61880 0.62335 0.67113 0.73549 0.75684 0.78588 0.80936 0.82107 0.85129 0.89657 0.92428 0.93953 0.96786 0.97298 0.98332 1.00315 1.04976 1.08147 1.10212 1.12773 1.16212 1.20661 1.28521 1.38555 1.57612 1.64813 1.68482 1.88060 22.32763 22.48728 22.56096 22.60682 31.46232 41.42242 41.49425 41.50894 52.96348 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 F O O O N C C C C H H H H H H H H -0.232707 -0.430989 -0.453522 -0.221223 -0.654148 -0.096220 -0.190052 -0.220273 0.168047 0.251780 0.281715 0.197921 0.230878 0.290069 0.320022 0.362492 0.396212 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 F O O O N C C C C -0.232707 -0.068497 -0.057311 -0.221223 -0.044057 0.155560 0.091662 0.208526 0.168047 0.00000 1.49146041e+00 -1.06691586e-01 1.04761997e-01 6.40047992e+01 1.25384176e+00 6.39429917e+01 -8.09425145e+00 9.53160430e-01 5.18582703e+01 -15.9009 -12.4803 -0.0002 0.0008 0.0012 11.3939 57.9709 77.9743 104.4741 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 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 57.9535 77.9088 104.4697 176.5168 216.0181 232.3571 267.3541 299.2524 369.1053 440.7656 455.6792 476.1690 516.8507 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