Gaussian 09 GINC-KIMIK2062 CBGUSER 000067965 EM64L-G09RevD.01 1-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 149.07880319999998 0 1 AuxInfo=1/0/N:9,7,10,8,5,11,6,1,4,2,3/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:17FO1O1NC3C3C3C3CC3C3HHHHHH/rB:;;s2s3;;s4s5;s5;s6;s5;s7;s1s8s10;s7;s8;s9;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22763.inp" -scrdir="/scratch/" chk=000067965.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 000067965 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 19 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 2 0 0 0 0 0 0 0 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 R17 1 2 3 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 4 4 6 6 7 9 8 10 12 11 13 14 15 16 11 17 1.3394 1.2538 1.2537 1.4222 1.3949 1.3948 1.4949 1.3948 1.3949 1.0868 1.3948 1.0869 1.0949 1.098 1.0951 1.3948 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 2 2 3 6 6 7 4 4 5 5 5 10 6 6 11 5 5 5 14 14 15 7 7 11 1 1 8 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 3 6 6 7 9 9 5 8 8 10 12 12 11 13 13 14 15 16 15 16 16 11 17 17 8 10 10 122.1952 118.9031 118.9017 119.9988 121.3246 118.6764 120.9677 119.0324 119.9999 119.998 121.0682 118.9338 120.0013 122.2563 117.7423 112.0241 110.1935 112.0173 104.8035 112.4707 104.8165 120.0027 120.0317 119.9656 120.0191 119.9816 119.9993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 7 7 9 9 6 6 9 9 6 6 6 7 7 7 4 4 5 5 5 5 12 12 6 6 13 13 7 7 17 17 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 5 8 5 8 4 8 4 8 10 12 10 12 14 15 16 14 15 16 11 13 11 13 11 17 11 17 1 10 1 10 1 8 1 8 179.9109 0.0047 -0.1156 179.9782 -179.91 -0.0047 -0.0263 179.879 0.0142 179.9689 -179.8726 0.0821 63.7887 -179.9509 -63.6786 -116.3261 -0.0657 116.2066 179.9023 -0.0572 -0.0047 -179.9643 -0.0142 179.9736 -179.9699 0.018 -179.9354 0.0047 0.0259 179.9661 179.9449 0.0047 -0.043 -179.9831 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 88 102 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= 3081 NPrTT= 16180 LenC2= 2933 LenP2D= 10733. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 4.61D-04 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00833 0.01399 0.01593 0.01936 0.02155 0.02157 0.02157 0.02157 0.02157 0.02157 0.02157 0.06532 0.07273 0.09716 0.14411 0.15547 0.16001 0.16005 0.16013 0.16040 0.20920 0.22072 0.24048 0.24624 0.25001 0.25181 0.31303 0.33213 0.33745 0.34240 0.34262 0.35143 0.35288 0.35496 0.39969 0.41393 0.42987 0.44712 0.46278 0.46479 0.49505 0.50556 0.55385 0.72026 0.82008 RFO step: Lambda=-3.69800702D-07. 1 2 0.00029157 0.00000009 0.00000505 0.00000505 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 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 2.65311 2.44176 2.44009 2.81643 2.69930 2.68836 2.86423 2.67563 2.66239 2.06881 2.63904 2.06389 2.08521 2.08418 2.08522 2.65742 2.06645 2.15092 2.05702 2.07525 2.02149 2.19397 2.06772 2.13031 2.01006 2.14281 2.14684 2.06231 2.07403 2.06008 2.09617 2.12694 1.95018 1.91712 1.95020 1.90147 1.84122 1.90145 2.06050 2.12344 2.09924 2.07290 2.07564 2.13464 3.14099 -0.00057 -0.00075 3.14088 -3.14154 0.00001 0.00001 3.14156 -0.00004 3.14155 -3.14159 0.00000 1.02958 -3.14125 -1.02889 -2.11206 0.00030 2.11265 3.14158 0.00001 0.00003 -3.14154 0.00003 -3.14157 -3.14156 0.00002 3.14156 -0.00004 -0.00006 3.14153 -3.14159 0.00001 0.00001 -3.14157 0.00006 -0.00026 -0.00012 0.00014 -0.00002 0.00013 0.00002 0.00015 -0.00003 -0.00002 -0.00005 0.00003 0.00001 0.00010 0.00001 0.00009 0.00004 0.00006 0.00002 -0.00009 0.00006 0.00002 -0.00008 0.00003 0.00003 -0.00006 -0.00005 0.00003 0.00002 0.00002 0.00000 -0.00001 0.00001 0.00003 0.00001 -0.00005 0.00004 -0.00005 0.00002 0.00002 -0.00004 0.00004 -0.00005 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 0.00003 0.00000 -0.00003 0.00003 0.00000 -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 0.00021 -0.00031 -0.00018 -0.00002 -0.00014 0.00019 0.00004 0.00028 0.00003 -0.00005 -0.00003 -0.00004 0.00006 -0.00009 0.00006 0.00003 0.00001 0.00044 -0.00011 -0.00026 0.00011 0.00003 -0.00014 -0.00007 0.00006 0.00002 -0.00019 0.00014 0.00005 -0.00009 -0.00003 0.00013 0.00024 0.00013 0.00025 -0.00030 -0.00005 -0.00029 0.00013 0.00010 -0.00023 0.00018 -0.00020 0.00002 0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00015 0.00001 -0.00011 0.00015 0.00001 -0.00011 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00018 -0.00006 0.00037 0.00001 0.00016 -0.00002 0.00012 -0.00013 -0.00003 -0.00014 0.00013 -0.00002 0.00042 -0.00003 0.00020 0.00013 -0.00008 0.00019 -0.00011 0.00024 0.00007 -0.00031 0.00026 0.00001 -0.00027 -0.00012 0.00004 0.00008 0.00014 0.00001 -0.00014 -0.00004 -0.00004 -0.00005 -0.00025 0.00062 -0.00024 -0.00001 0.00012 -0.00011 0.00004 -0.00007 0.00003 -0.00005 -0.00010 0.00010 0.00006 -0.00005 0.00000 -0.00004 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00036 -0.00001 -0.00037 0.00038 0.00001 -0.00035 0.00005 0.00003 0.00000 -0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00003 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00015 -0.00049 -0.00025 0.00035 -0.00013 0.00035 0.00002 0.00040 -0.00010 -0.00008 -0.00017 0.00009 0.00004 0.00032 0.00003 0.00023 0.00014 0.00034 0.00006 -0.00039 0.00035 0.00010 -0.00045 0.00019 0.00006 -0.00025 -0.00031 0.00018 0.00012 0.00004 -0.00003 -0.00002 0.00019 0.00009 0.00020 -0.00055 0.00057 -0.00053 0.00012 0.00022 -0.00034 0.00022 -0.00027 0.00005 -0.00004 -0.00007 0.00010 0.00006 -0.00005 -0.00001 -0.00003 0.00000 0.00001 0.00002 0.00000 0.00000 0.00051 0.00001 -0.00047 0.00053 0.00002 -0.00046 0.00004 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 2.65326 2.44128 2.43984 2.81678 2.69917 2.68871 2.86426 2.67603 2.66229 2.06873 2.63887 2.06398 2.08525 2.08450 2.08525 2.65765 2.06658 2.15126 2.05707 2.07485 2.02184 2.19408 2.06727 2.13050 2.01012 2.14256 2.14654 2.06249 2.07416 2.06012 2.09615 2.12692 1.95037 1.91721 1.95040 1.90092 1.84179 1.90092 2.06062 2.12367 2.09890 2.07312 2.07537 2.13470 3.14095 -0.00064 -0.00065 3.14095 -3.14159 0.00000 -0.00002 3.14156 -0.00003 3.14157 3.14159 0.00001 1.03009 -3.14124 -1.02937 -2.11153 0.00032 2.11219 -3.14157 0.00003 0.00003 -3.14155 0.00003 -3.14157 -3.14157 0.00001 3.14156 -0.00004 -0.00004 3.14155 -3.14159 0.00001 0.00001 -3.14158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000262 0.000053 0.001051 0.000292 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.356692e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 3 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 4 4 6 6 7 9 8 10 12 11 13 14 15 16 11 17 1.404 1.2921 1.2912 1.4904 1.4284 1.4226 1.5157 1.4159 1.4089 1.0948 1.3965 1.0922 1.1034 1.1029 1.1035 1.4062 1.0935 -DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 2 2 3 6 6 7 4 4 5 5 5 10 6 6 11 5 5 5 14 14 15 7 7 11 1 1 8 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 3 6 6 7 9 9 5 8 8 10 12 12 11 13 13 14 15 16 15 16 16 11 17 17 8 10 10 123.2387 117.8585 118.9028 115.8231 125.7053 118.4716 122.0578 115.168 122.7742 123.0051 118.1615 118.8334 118.0336 120.1019 121.8645 111.7371 109.8431 111.7385 108.9461 105.4939 108.9451 118.0579 121.6643 120.2778 118.7686 118.9253 122.306 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 3 3 7 7 9 9 6 6 9 9 6 6 6 7 7 7 4 4 5 5 5 5 12 12 6 6 13 13 7 7 17 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 5 8 5 8 4 8 4 8 10 12 10 12 14 15 16 14 15 16 11 13 11 13 11 17 11 17 1 10 1 10 1 8 1 179.9653 -0.0324 -0.0429 179.9594 -179.9968 0.0007 0.0005 179.998 -0.0024 179.9978 180.0001 0.0003 58.9906 -179.9802 -58.9513 -121.0122 0.0171 121.046 -180.0009 0.0008 0.0015 -179.9969 0.0018 -179.9988 -179.9984 0.0011 179.9982 -0.0021 -0.0035 179.9962 -179.9998 0.0006 0.0008 -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 0 149.07880319999998 AuxInfo=1/0/N:9,7,10,8,5,11,6,1,4,2,3/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:17FO1O1NC3C3C3C3CC3C3HHHHHH/rB:;;s2s3;;s4s5;s5;s6;s5;s7;s1s8s10;s7;s8;s9;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.929116 0.000000 5.907147 2.195174 0.000000 4.795946 1.253757 1.253740 0.000000 4.129133 3.577823 2.747622 2.451496 0.000000 3.638210 2.306080 2.306050 1.422151 1.394915 0.000000 3.637966 4.721998 4.141178 3.723953 1.394843 2.415987 0.000000 2.368301 2.707801 3.561792 2.427649 2.416001 1.394844 2.789731 0.000000 5.623738 4.158081 2.495547 2.904440 1.494902 2.519667 2.486261 3.795943 0.000000 2.367831 4.930603 4.951530 4.211702 2.415968 2.789686 1.394904 2.415907 3.773882 0.000000 1.339386 4.102278 4.720840 3.708304 2.789748 2.415956 2.416001 1.394843 4.284389 1.394816 0.000000 4.507909 5.695162 4.821029 4.613507 2.165910 3.407919 1.086757 3.876352 2.699992 2.143268 3.393527 0.000000 2.578470 2.433365 3.932010 2.684770 3.415651 2.178360 3.876037 1.086913 4.694277 3.385140 2.130357 4.962420 0.000000 6.127398 4.147453 2.334666 2.952353 2.158984 2.881371 3.203024 4.188251 1.094932 4.415776 4.810406 3.429411 4.985126 0.000000 6.074304 5.235324 3.573482 3.984237 2.138605 3.419548 2.550596 4.554602 1.098030 3.944244 4.761969 2.294368 5.540172 1.737503 0.000000 6.124722 4.145397 2.335333 2.951193 2.159001 2.880611 3.202324 4.186609 1.095063 4.414125 4.808427 3.428979 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.13093 0.86135 1.02557 0.90646 1.22737 1.32089 1.39442 0.37329 0.42596 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4.2870 2.9156 -0.9003 0.0009 0.0123 -35.3584 -6.0056 0.0046 -13.4371 -21.5570 0.0086 3.2704 7.6053 0.0114 -0.0002 -1361.9864 -707.0283 -66.1627 33.5199 0.0303 -9.1711 0.0092 0.0081 -0.0401 -346.9348 -213.9142 -136.3754 0.0295 0.0427 -2.2346 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 149.07880319999998 AuxInfo=1/0/N:9,7,10,8,5,11,6,1,4,2,3/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:17FO1O1NC3C3C3C3CC3C3HHHHHH/rB:;;s2s3;;s4s5;s5;s6;s5;s7;s1s8s10;s7;s8;s9;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.929284 0.000000 6.028678 2.272868 0.000000 4.863041 1.292125 1.291239 0.000000 4.249615 3.697616 2.873761 2.553730 0.000000 3.694234 2.385506 2.397673 1.490392 1.428408 0.000000 3.696324 4.799664 4.287492 3.811974 1.422620 2.415476 0.000000 2.410109 2.699911 3.632785 2.453739 2.496941 1.415884 2.815994 0.000000 5.763096 4.393147 2.735941 3.104218 1.515687 2.620064 2.525276 3.917340 0.000000 2.420432 4.990579 5.098546 4.302077 2.488438 2.814194 1.408879 2.454980 3.847463 0.000000 1.403966 4.096430 4.802324 3.739954 2.845650 2.411146 2.413766 1.396520 4.359419 1.406247 0.000000 4.577209 5.786582 4.974860 4.708308 2.166208 3.409997 1.094767 3.910731 2.687076 2.161281 3.404587 0.000000 2.666064 2.318756 3.916507 2.628707 3.477843 2.179148 3.908074 1.092164 4.796978 3.449890 2.180244 5.002832 0.000000 6.278378 4.350458 2.504445 3.103389 2.180297 2.962684 3.272389 4.300065 1.103445 4.516636 4.895850 3.467771 5.067120 0.000000 6.179516 5.458851 3.828598 4.178307 2.156053 3.499543 2.577087 4.651468 1.102900 3.985959 4.807793 2.266463 5.625579 1.795617 0.000000 6.278415 4.349705 2.504388 3.102910 2.180319 2.962473 3.272606 4.299922 1.103451 4.516814 4.895879 3.468110 5.066876 1.756622 1.795610 0.000000 2.651947 6.050292 6.177669 5.394947 3.480812 3.907636 2.190480 3.438848 4.715755 1.093516 2.173467 2.511038 4.346132 5.410248 4.655901 5.410498 0.000000 1.7228297 0.8783390 0.5838395 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= 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 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= 3081 NPrTT= 16180 LenC2= 2922 LenP2D= 10638. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 5.27D-04 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 120 120 120 120 120 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -574.305980059169 -574.414445024038 -0.108464964868 -574.575443970323 -0.160998946285 -574.554691567326 0.020752402997 -574.559756876652 -0.005065309326 -574.604785344002 -0.045028467350 -574.606362390686 -0.001577046684 -574.606470295881 -0.000107905196 -574.606486260457 -0.000015964576 -574.606498771774 -0.000012511317 -574.606498755690 0.000000016084 -574.606498911182 -0.000000155492 -574.606498885348 0.000000025834 -574.606498953311 -0.000000067963 -574.606498953939 -0.000000000627 -574.606498954046 -0.000000000107 -574.606498954051 -0.000000000006 -574.606498954057 -0.000000000006 -574.606498954 18 5.729108953006e+02 -2.539037843881e+03 7.954801073812e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29191514. IVT= 64700 IEndB= 64700 NGot= 402653184 MDV= 374437229 LenX= 374437229 LenY= 374421904 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.09473598e+00 -1.39764627e+00 -2.83454961e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 9 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.036556201 0.028357592 -0.000007703 -0.002341088 0.053078519 -0.000076738 0.043074593 -0.024722888 0.000014666 -0.002819164 0.002971625 0.000114311 0.022015564 -0.022863642 -0.000114088 -0.030715784 -0.004230396 -0.000038158 -0.010198263 0.003349877 0.000012605 -0.012239773 0.021910892 0.000011585 -0.004995131 -0.026871289 0.000017714 -0.015799826 -0.008026623 0.000033640 0.039079599 -0.024631327 0.000001147 0.002243572 -0.004418860 0.000007052 0.005324089 0.004483197 0.000004479 0.008847947 0.004237538 -0.001979187 -0.007152873 -0.005824769 -0.000020374 0.008800549 0.004222203 0.002026969 -0.006567810 -0.001021649 -0.000007921 0.053078519 0.016424220 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -574.623811037132 -574.624488237920 -0.000677200788 -574.624476935168 0.000011302752 -574.624499088325 -0.000022153157 -574.624498130459 0.000000957866 -574.624498101616 0.000000028843 -574.624502115751 -0.000004014134 -574.624537209038 -0.000035093288 -574.624537350139 -0.000000141100 -574.624537344237 0.000000005901 -574.624537346345 -0.000000002108 -574.624537353095 -0.000000006750 -574.624537353345 -0.000000000250 -574.624537353386 -0.000000000041 -574.624537353387 0.000000000000 -574.624537353 15 5.720569060150e+02 -2.511264219779e+03 7.822015373384e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29189893. IVT= 64700 IEndB= 64700 NGot= 402653184 MDV= 374437229 LenX= 374437229 LenY= 374421904 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -24.296197 -18.808483 -18.807136 -14.220296 -10.020115 -9.993246 -9.966693 -9.952536 -9.950856 -9.948203 -9.912578 -1.126136 -1.118183 -0.961744 -0.835300 -0.755917 -0.738025 -0.675089 -0.636263 -0.584537 -0.555798 -0.508769 -0.481038 -0.477956 -0.470857 -0.452094 -0.439798 -0.421009 -0.416492 -0.390121 -0.385856 -0.361982 -0.353306 -0.337036 -0.336970 -0.277584 -0.272555 -0.264109 -0.249703 -0.244045 -0.146667 -0.072034 -0.060996 0.020571 0.058011 0.063860 0.087369 0.102183 0.120090 0.129194 0.132871 0.145759 0.149281 0.162055 0.180950 0.197516 0.224005 0.227477 0.252793 0.257242 0.265418 0.291043 0.301499 0.302267 0.311280 0.339126 0.339560 0.344425 0.353185 0.370359 0.375761 0.379359 0.387861 0.394556 0.459222 0.472148 0.484553 0.501566 0.540130 0.542132 0.551024 0.582572 0.596278 0.621714 0.667521 0.673560 0.682142 0.721805 0.730079 0.795404 0.839396 0.872150 0.874737 0.883788 0.902250 0.943829 0.961128 0.984184 1.006902 1.054983 1.077533 1.091666 1.137157 1.162925 1.263313 1.298813 1.362341 1.401061 1.562582 1.733729 1.913479 22.221689 22.472100 22.533436 22.601767 22.622310 22.641447 22.732998 31.331612 41.445065 41.544628 52.968769 37.167780 29.116565 29.116707 22.047009 15.957140 15.954676 15.956219 15.954360 15.952891 15.954894 15.955644 3.664911 2.496896 2.818276 1.604775 1.859564 1.665325 1.846891 1.718669 1.540442 2.177951 2.329481 1.671219 1.682288 1.758476 2.006553 2.281282 1.342978 2.009012 1.185885 1.593315 1.650063 1.320354 1.632540 2.684471 2.067726 1.679012 2.382507 1.625899 2.597805 2.432802 1.582376 1.891882 2.746660 2.675823 1.891433 1.843220 1.403427 1.355932 1.753972 1.523041 1.255038 1.686265 0.913487 2.582533 2.170179 1.390526 1.694559 1.418814 1.369380 1.242113 1.888343 1.700183 1.374293 1.976658 2.003117 2.150535 1.409732 1.485685 2.528321 1.506406 2.113984 2.336660 1.494688 2.475116 1.632014 2.214500 2.079336 1.953597 2.444757 2.677306 3.248798 2.543441 1.986667 2.660698 2.546411 2.210055 2.384966 2.312615 2.421040 2.792767 2.748601 3.375453 2.776412 2.972573 2.895442 3.011924 2.931337 2.928659 2.817086 2.533655 3.201557 2.863221 2.635362 2.744447 2.963077 3.425142 3.198814 4.869749 5.360538 6.408389 57.409007 57.407281 57.406904 57.404526 57.395568 57.388599 57.383086 80.066913 105.851220 105.838690 135.434883 5.720569060150D+02 PT512.500S Thu Jun 1 17:36:25 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 F O O N C C C C C C C H H H H H H -0.160043 -0.197309 -0.183739 0.028084 0.385608 0.253309 -0.358764 -0.524856 -0.778763 -0.379321 0.355917 0.259545 0.309285 0.254866 0.214155 0.254682 0.267343 0.00000 -9.99325 -9.96669 -9.95254 -9.95086 -9.94820 -9.91258 -1.12614 -1.11818 -0.96174 -0.83530 -0.75592 -0.73803 -0.67509 -0.63626 -0.58454 -0.55580 -0.50877 -0.48104 -0.47796 -0.47086 -0.45209 -0.43980 -0.42101 -0.41649 -0.39012 -0.38586 -0.36198 -0.35331 -0.33704 -0.33697 -0.27758 -0.27255 -0.26411 -0.24970 -0.24404 -0.14667 -0.07203 -0.06100 0.02057 0.05801 0.06386 0.08737 0.10218 0.12009 0.12919 0.13287 0.14576 0.14928 0.16205 0.18095 0.19752 0.22401 0.22748 0.25279 0.25724 0.26542 0.29104 0.30150 0.30227 0.31128 0.33913 0.33956 0.34442 0.35318 0.37036 0.37576 0.37936 0.38786 0.39456 0.45922 0.47215 0.48455 0.50157 0.54013 0.54213 0.55102 0.58257 0.59628 0.62171 0.66752 0.67356 0.68214 0.72180 0.73008 0.79540 0.83940 0.87215 0.87474 0.88379 0.90225 0.94383 0.96113 0.98418 1.00690 1.05498 1.07753 1.09167 1.13716 1.16293 1.26331 1.29881 1.36234 1.40106 1.56258 1.73373 1.91348 22.22169 22.47210 22.53344 22.60177 22.62231 22.64145 22.73300 31.33161 41.44507 41.54463 52.96877 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 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 -24.29620 -18.80848 -18.80714 -14.22030 -10.02011 -9.99325 -9.96669 -9.95254 -9.95086 -9.94820 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.13099 0.86131 1.02702 0.91664 1.21248 1.30743 1.39541 0.39516 0.44144 0.50537 1.13276 0.85882 0.99123 0.93204 1.37295 0.87135 1.04188 0.44914 0.18174 0.37135 1.13276 0.85882 0.99097 0.93414 1.03416 1.21877 1.03515 0.26876 0.34868 0.37448 1.15968 0.83046 0.89523 0.65037 0.98846 0.95471 0.96126 0.15408 0.06989 0.31343 1.17444 0.81396 0.76234 0.38615 0.92654 0.89584 0.74197 -0.06305 -0.21048 0.18659 1.17440 0.81389 0.76166 0.42555 0.79638 0.91716 0.85197 -0.05540 -0.15100 0.22775 1.17440 0.81406 0.75580 0.54131 0.90243 0.94532 0.76120 0.00322 0.19016 0.24486 1.17431 0.81406 0.75187 0.57517 0.89896 0.97310 0.76867 0.14449 0.17839 0.22350 1.17419 0.81431 0.72625 0.72219 0.90554 0.88918 0.93976 0.15730 0.19318 0.24237 1.17438 0.81411 0.75603 0.55047 0.95785 0.90439 0.75874 0.14971 0.07282 0.23415 1.17451 0.81399 0.78006 0.32017 0.78955 0.86641 0.83841 -0.02892 -0.11196 0.19446 0.51404 0.23795 0.49875 0.18729 0.50365 0.24001 0.51264 0.27306 0.50365 0.24004 0.50803 0.22454 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 F O O N C C C C C C C H H H H H H -0.193255 -0.203260 -0.196693 0.022425 0.385701 0.237635 -0.332773 -0.502524 -0.764252 -0.372650 0.363318 0.248012 0.313953 0.256337 0.214297 0.256303 0.267425 0.00000 -9.22848730e-01 -1.56299435e+00 -5.94394118e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3456 -3.9727 -0.0015 4.6135 -72.7018 -60.5550 -62.9034 -0.6205 0.0002 0.0046 -7.3151 4.8318 2.4833 -0.6205 0.0002 0.0046 -31.1730 -12.7241 0.0509 -11.4906 -26.5521 0.0019 3.2857 6.9057 0.0094 0.0024 -1399.4321 -756.3422 -67.1863 34.3479 0.0895 -14.4448 -0.0976 0.0684 -0.1498 -362.5223 -220.9717 -146.5328 -0.0500 0.0396 -2.7304 0 -574.6245374 5.618E-9 1.017E-4 -5.438576,3.5923032,1.8462729,-0.4612971,0.0001733,0.0034438 C01 [X(C7H6F1N1O2)] -0.9228487 -1.5629943 -0.0005944 @ -0.000070963 0.000007622 -0.000000113 -0.000022245 -0.000259470 -0.000005294 -0.000137123 0.000022547 -0.000005632 0.000255261 0.000342560 0.000016733 0.000050007 0.000185716 -0.000000212 0.000092507 -0.000186171 -0.000005572 -0.000127422 -0.000150346 0.000000659 -0.000186431 -0.000009538 -0.000001295 0.000047913 0.000166833 -0.000004281 0.000077605 -0.000104458 -0.000000205 0.000116628 0.000121331 0.000000886 0.000001356 0.000018626 0.000000291 -0.000003656 0.000028416 0.000000465 -0.000024064 -0.000045665 0.000040056 0.000007136 -0.000102778 0.000000628 -0.000025292 -0.000044853 -0.000037168 -0.000051218 0.000009627 0.000000054 149.07880319999998 AuxInfo=1/0/N:9,7,10,8,5,11,6,1,4,2,3/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:17FO1O1NC3C3C3C3CC3C3HHHHHH/rB:;;s2s3;;s4s5;s5;s6;s5;s7;s1s8s10;s7;s8;s9;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000067965 EM64L-G09RevD.01 1-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C7H6FNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 149.07880319999998 0 1 AuxInfo=1/0/N:9,7,10,8,5,11,6,1,4,2,3/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:17FO1O1NC3C3C3C3CC3C3HHHHHH/rB:;;s2s3;;s4s5;s5;s6;s5;s7;s1s8s10;s7;s8;s9;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31289.inp" -scrdir="/scratch/" chk=000067965-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 000067965 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 19 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 2 0 0 0 0 0 0 0 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| 0.000328 0.000100 0.001766 0.000569 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.298590e-07 Optimization completed. -- Stationary point found. 1 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 582.3812235432 122 288 122 40 40 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 0 149.07880319999998 AuxInfo=1/0/N:9,7,10,8,5,11,6,1,4,2,3/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:17FO1O1NC3C3C3C3CC3C3HHHHHH/rB:;;s2s3;;s4s5;s5;s6;s5;s7;s1s8s10;s7;s8;s9;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.929284 0.000000 6.028679 2.272867 0.000000 4.863041 1.292124 1.291239 0.000000 4.249615 3.697615 2.873762 2.553730 0.000000 3.694234 2.385506 2.397673 1.490391 1.428408 0.000000 3.696324 4.799663 4.287493 3.811974 1.422620 2.415476 0.000000 2.410109 2.699910 3.632785 2.453739 2.496940 1.415884 2.815994 0.000000 5.763096 4.393147 2.735942 3.104219 1.515687 2.620064 2.525276 3.917340 0.000000 2.420432 4.990579 5.098547 4.302077 2.488438 2.814194 1.408878 2.454981 3.847463 0.000000 1.403966 4.096430 4.802324 3.739954 2.845650 2.411147 2.413766 1.396521 4.359420 1.406247 0.000000 4.577210 5.786582 4.974861 4.708308 2.166208 3.409997 1.094768 3.910731 2.687076 2.161281 3.404587 0.000000 2.666064 2.318756 3.916507 2.628706 3.477843 2.179149 3.908074 1.092165 4.796979 3.449890 2.180245 5.002832 0.000000 6.278379 4.350458 2.504445 3.103390 2.180297 2.962683 3.272389 4.300065 1.103445 4.516636 4.895851 3.467772 5.067121 0.000000 6.179516 5.458851 3.828600 4.178308 2.156053 3.499543 2.577087 4.651468 1.102900 3.985959 4.807793 2.266463 5.625580 1.795617 0.000000 6.278415 4.349705 2.504389 3.102910 2.180319 2.962472 3.272606 4.299922 1.103450 4.516813 4.895879 3.468110 5.066876 1.756621 1.795611 0.000000 2.651947 6.050291 6.177670 5.394947 3.480811 3.907637 2.190480 3.438848 4.715756 1.093516 2.173467 2.511038 4.346133 5.410249 4.655901 5.410498 0.000000 C7H6FNO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 149.07880319999998 AuxInfo=1/0/N:9,7,10,8,5,11,6,1,4,2,3/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:17FO1O1NC3C3C3C3CC3C3HHHHHH/rB:;;s2s3;;s4s5;s5;s6;s5;s7;s1s8s10;s7;s8;s9;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;; 1.7228297 0.8783389 0.5838395 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= 3081 NPrTT= 16180 LenC2= 2922 LenP2D= 10638. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 5.27D-04 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 120 120 120 120 120 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -574.314392097187 -574.421533417738 -0.107141320551 -574.591004399559 -0.169470981821 -574.489315952258 0.101688447302 -574.615073957724 -0.125758005466 -574.621651840500 -0.006577882776 -574.623922227279 -0.002270386779 -574.624513374081 -0.000591146802 -574.624530877563 -0.000017503482 -574.624532064043 -0.000001186480 -574.624546310621 -0.000014246578 -574.624546395263 -0.000000084642 -574.624546407960 -0.000000012697 -574.624546403491 0.000000004469 -574.624546429138 -0.000000025647 -574.624546430104 -0.000000000967 -574.624546430255 -0.000000000151 -574.624546430276 -0.000000000021 -574.624546430268 0.000000000008 -574.624546430 19 5.720568991177e+02 -2.511264217027e+03 7.822015479355e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=29190093. IVT= 64900 IEndB= 64900 NGot= 402653184 MDV= 374437029 LenX= 374437029 LenY= 374421704 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= 7503 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= 402652888 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=29181617. 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= 7503 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= 6.07D-15 1.85D-09 XBig12= 3.60D+02 1.16D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 6.07D-15 1.85D-09 XBig12= 1.89D+02 3.27D+00. 51 vectors produced by pass 2 Test12= 6.07D-15 1.85D-09 XBig12= 9.00D-01 1.20D-01. 51 vectors produced by pass 3 Test12= 6.07D-15 1.85D-09 XBig12= 5.72D-04 4.13D-03. 44 vectors produced by pass 4 Test12= 6.07D-15 1.85D-09 XBig12= 9.11D-08 4.01D-05. 10 vectors produced by pass 5 Test12= 6.07D-15 1.85D-09 XBig12= 1.06D-11 3.59D-07. 2 vectors produced by pass 6 Test12= 6.07D-15 1.85D-09 XBig12= 1.42D-15 5.33D-09. InvSVY: IOpt=1 It= 1 EMax= 7.27D-15 Solved reduced A of dimension 260 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 90.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 122.319 -0.630 110.088 -0.004 -0.004 39.926 268.766 18.929 273.485 -0.028 -0.039 59.101 (Enter /mnt/data/applications/G09/g09/l716.exe) PT421.600S Thu Jun 1 17:38:14 2017 -24.29620 -18.80847 -18.80714 -14.22029 -10.02011 -9.99324 -9.96670 -9.95254 -9.95086 -9.94821 -9.91258 -1.12614 -1.11818 -0.96174 -0.83530 -0.75592 -0.73803 -0.67509 -0.63627 -0.58454 -0.55580 -0.50877 -0.48104 -0.47795 -0.47086 -0.45209 -0.43980 -0.42101 -0.41649 -0.39012 -0.38586 -0.36198 -0.35331 -0.33704 -0.33697 -0.27758 -0.27255 -0.26411 -0.24970 -0.24404 -0.14666 -0.07203 -0.06100 0.02057 0.05802 0.06386 0.08737 0.10218 0.12009 0.12921 0.13287 0.14576 0.14928 0.16205 0.18095 0.19752 0.22402 0.22747 0.25280 0.25726 0.26541 0.29105 0.30150 0.30226 0.31128 0.33910 0.33955 0.34443 0.35319 0.37036 0.37577 0.37933 0.38786 0.39456 0.45922 0.47215 0.48454 0.50156 0.54013 0.54216 0.55102 0.58257 0.59627 0.62170 0.66753 0.67355 0.68214 0.72179 0.73008 0.79539 0.83940 0.87217 0.87474 0.88379 0.90225 0.94382 0.96112 0.98418 1.00690 1.05497 1.07753 1.09167 1.13716 1.16294 1.26332 1.29881 1.36236 1.40105 1.56258 1.73374 1.91347 22.22169 22.47210 22.53343 22.60176 22.62231 22.64144 22.73300 31.33162 41.44507 41.54463 52.96877 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 N C C C C C C C H H H H H H -0.193252 -0.203258 -0.196715 0.022386 0.385468 0.237913 -0.332831 -0.502540 -0.764215 -0.372620 0.363324 0.248029 0.313965 0.256333 0.214295 0.256301 0.267418 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 F O O N C C C C C C C -0.193252 -0.203258 -0.196715 0.022386 0.385468 0.237913 -0.084802 -0.188575 -0.037286 -0.105203 0.363324 0.00000 -8.39269303e-01 1.60952088e+00 1.16913849e-04 1.22319091e+02 -6.29796178e-01 1.10087773e+02 -3.56237413e-03 -4.01050567e-03 3.99258251e+01 -9.7536 -3.4299 0.0009 0.0009 0.0010 7.3693 18.3051 120.6295 167.8971 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 17.4217 120.6282 167.8969 221.6620 224.3188 319.0067 332.3199 375.8012 398.9177 434.4517 450.1431 529.1231 535.1711 664.3204 668.9294 724.4456 732.6739 758.0303 824.7013 904.8846 911.2200 955.0192 1002.9904 1041.1677 1046.6277 1145.5821 1172.5548 1202.2536 1219.9935 1264.2727 1351.2485 1372.0872 1408.2919 1411.9432 1453.4943 1469.4121 1486.2924 1585.5157 1617.3350 2997.7667 3082.9025 3099.5501 3150.7242 3181.9731 3195.7430 9.4498 3.9470 6.4214 12.1648 1.0515 4.6072 4.3746 5.5149 8.2078 3.4389 8.1780 4.4853 3.9946 8.1111 3.8086 5.9024 6.4968 6.8268 1.3195 6.4249 1.4597 1.3365 1.4634 1.5415 2.3794 1.3061 2.2961 10.7640 7.6422 1.3933 4.3325 6.2249 1.2709 4.9240 1.0457 1.1317 3.2116 8.0884 7.1457 1.0365 1.0961 1.1014 1.0898 1.0965 1.0925 0.0017 0.0338 0.1067 0.3522 0.0312 0.2762 0.2846 0.4589 0.7696 0.3824 0.9763 0.7399 0.6741 2.1090 1.0041 1.8251 2.0548 2.3112 0.5287 3.0996 0.7141 0.7182 0.8674 0.9845 1.5357 1.0099 1.8600 9.1668 6.7017 1.3121 4.6607 6.9048 1.4851 5.7837 1.3016 1.4397 4.1800 11.9799 11.0128 5.4879 6.1377 6.2343 6.3743 6.5412 6.5740 0.1244 0.1553 0.9041 3.3022 1.1136 0.1747 2.7422 0.1005 2.1222 1.1881 3.4519 0.2664 16.8469 6.0861 0.0680 6.9342 31.1142 10.7318 32.4796 20.1169 34.6609 0.0015 3.2969 9.5996 11.5066 9.4438 19.0695 261.0629 25.0699 10.0171 33.5035 114.1028 13.4134 4.3080 13.3754 12.0634 145.4201 2.8950 11.4436 10.6256 6.5090 25.3849 8.2132 1.6749 12.7105 9 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 0.00 0.00 -0.13 0.00 0.00 0.47 0.00 0.00 -0.54 0.00 0.00 -0.02 0.00 0.00 0.08 0.00 0.00 0.00 0.00 0.00 0.09 0.00 0.00 -0.05 0.00 0.00 0.17 0.00 0.00 0.01 0.00 0.00 -0.05 0.00 0.00 0.16 0.00 0.00 -0.07 -0.13 0.23 0.03 0.00 0.00 0.50 0.13 -0.23 0.03 0.00 0.00 0.01 0.00 0.00 0.17 0.00 0.00 -0.09 0.00 0.00 -0.08 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 0.03 0.00 0.00 -0.22 0.00 0.00 0.08 0.00 0.00 0.28 0.00 0.00 -0.25 0.00 0.00 0.00 0.00 0.00 -0.32 0.00 0.00 0.17 0.11 0.15 0.33 0.00 0.00 0.42 -0.11 -0.15 0.33 0.00 0.00 -0.39 0.00 0.00 0.24 0.00 0.00 0.17 0.00 0.00 0.14 0.00 0.00 -0.04 0.00 0.00 -0.14 0.00 0.00 -0.32 0.00 0.00 -0.01 0.00 0.00 -0.42 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