Gaussian 09 GINC-KIMIK2070 CBGUSER 000265062 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 224.1420063999999 0 1 AuxInfo=1/0/N:16,12,13,11,15,17,14,6,8,7,10,5,9,2,1,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:24FFO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s5;s5;s6;s3s7s8;s1s5;s7;s6;s8;s4s11;s10s14;s12;s2s13s16;s11;s12;s13;s15;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17094.inp" -scrdir="/scratch/" chk=000265062.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000265062 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 19 19 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 18.9984033 18.9984033 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 10 11 11 12 12 13 13 14 15 16 16 10 17 9 14 23 24 6 7 10 8 12 9 11 9 13 15 14 18 16 19 17 20 15 21 17 22 1.3305 1.3354 1.2015 1.3853 1.0028 1.0028 1.4682 1.4324 1.3865 1.4327 1.3875 1.5218 1.3683 1.5008 1.3804 1.4021 1.4364 1.0885 1.4081 1.0886 1.4099 1.091 1.4089 1.0872 1.3929 1.0909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 14 14 23 6 6 7 5 5 8 5 5 9 6 6 9 3 3 7 1 1 5 7 7 14 6 6 16 8 8 17 4 4 11 10 10 14 12 12 17 2 2 13 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 23 24 24 7 10 10 8 12 12 9 11 11 9 13 13 7 8 8 5 15 15 14 18 18 16 19 19 17 20 20 11 15 15 14 21 21 17 22 22 13 16 16 121.3108 121.3682 117.32 109.0723 133.722 117.2057 108.4481 131.2065 120.3454 108.5109 123.1026 128.3865 109.4922 121.8419 128.6659 126.9449 128.5786 104.4765 119.9304 117.6968 122.3728 117.9508 121.0919 120.9573 118.8171 121.5571 119.6258 116.1262 121.7814 122.0924 119.1763 120.2908 120.5329 118.8353 120.2356 120.9291 119.2515 119.8102 120.9383 117.8627 118.5193 123.618 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 23 23 24 24 7 7 10 10 6 6 10 10 6 6 7 7 5 5 12 12 5 5 8 8 5 5 11 11 5 5 9 9 6 6 13 13 6 6 9 9 1 1 5 5 7 7 18 18 6 6 19 19 8 8 20 20 4 4 11 11 12 12 22 22 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 14 14 14 14 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 12 12 12 12 9 9 9 9 11 11 11 11 9 9 9 9 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 17 17 17 17 11 15 11 15 8 12 8 12 9 11 9 11 1 15 1 15 9 13 9 13 16 19 16 19 3 8 3 8 14 18 14 18 3 7 3 7 17 20 17 20 14 21 14 21 4 15 4 15 17 22 17 22 2 16 2 16 10 21 10 21 2 13 2 13 -179.8354 0.2007 -0.2166 179.8195 0.001 -179.9971 179.9938 -0.0043 -0.0024 179.9938 -179.9966 -0.0004 0.0121 -179.9931 -179.9955 -0.0007 0.0009 -179.9971 179.9992 0.0012 179.9944 -0.0078 -0.0035 179.9943 -179.9869 0.0028 0.0171 -179.9931 -0.0041 -179.9981 179.9914 -0.0027 179.9872 -0.0023 -0.0149 179.9955 0.0017 -179.997 -179.9959 0.0054 -179.9988 -0.009 0.0063 179.9961 -179.9541 0.0097 0.0399 -179.9962 0.0028 -179.9954 -179.995 0.0067 179.9965 -0.0025 -0.0049 179.9962 179.9526 -0.0371 -0.0108 179.9994 -179.9987 0.0002 -0.0005 179.9985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 144 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 24 24 24 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= 6786 NPrTT= 35889 LenC2= 6086 LenP2D= 20949. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 2.16D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00616 0.01194 0.01477 0.01605 0.01678 0.01727 0.01777 0.01807 0.01885 0.01886 0.01945 0.02014 0.02034 0.02080 0.02084 0.02086 0.02133 0.02170 0.02172 0.02202 0.02214 0.15005 0.16000 0.16000 0.16000 0.16002 0.16003 0.16073 0.19370 0.22472 0.23501 0.23638 0.24366 0.24830 0.25000 0.25000 0.25000 0.25000 0.25040 0.25134 0.29127 0.31047 0.34679 0.34703 0.34979 0.35004 0.35075 0.35212 0.36137 0.37960 0.39038 0.40455 0.41764 0.43169 0.43921 0.45738 0.46702 0.46908 0.47192 0.47211 0.47710 0.48541 0.49525 0.51154 0.58727 1.00116 RFO step: Lambda=-4.81342593D-06. 1 2 0.00056970 0.00000054 0.00000036 0.00000024 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2.66691 2.66322 2.38374 2.62781 1.91999 1.92022 2.79442 2.69802 2.64156 2.70353 2.66242 2.85496 2.63749 2.84254 2.65029 2.65854 2.71052 2.07038 2.68211 2.06607 2.66366 2.06711 2.69473 2.06929 2.66136 2.06791 2.11480 2.10535 2.06303 1.90801 2.33993 2.03524 1.88593 2.30441 2.09285 1.89036 2.15153 2.24130 1.90502 2.13337 2.24479 2.21808 2.22965 1.83546 2.08872 2.05481 2.13966 2.07204 2.09678 2.11437 2.07180 2.11527 2.09611 2.03093 2.12953 2.12273 2.10022 2.10582 2.07715 2.09075 2.07824 2.11419 2.08766 2.11443 2.08110 2.06839 2.06502 2.14977 -3.14144 0.00020 -0.00026 3.14138 0.00000 3.14157 -3.14155 0.00003 0.00003 -3.14154 3.14159 0.00002 -0.00007 3.14152 3.14157 -0.00002 -0.00003 3.14156 3.14158 -0.00002 -3.14156 0.00004 0.00002 -3.14157 -3.14159 -0.00005 -0.00002 3.14152 0.00001 -3.14155 -3.14156 0.00007 3.14159 0.00005 0.00000 -3.14154 0.00001 3.14158 -3.14159 -0.00001 3.14159 -0.00001 0.00000 3.14158 -3.14157 -0.00003 -0.00002 3.14153 0.00000 3.14158 3.14158 -0.00003 -3.14158 0.00001 0.00002 -3.14157 3.14157 -0.00001 0.00003 -3.14156 3.14158 -0.00001 0.00000 -3.14159 0.00032 0.00004 -0.00098 -0.00003 -0.00013 -0.00016 -0.00017 0.00050 -0.00035 0.00014 -0.00030 -0.00003 -0.00039 -0.00018 0.00002 -0.00013 -0.00006 -0.00006 0.00005 -0.00003 -0.00010 -0.00010 0.00000 -0.00018 -0.00027 -0.00011 0.00000 0.00011 -0.00010 -0.00010 0.00033 -0.00023 0.00004 -0.00024 0.00019 -0.00004 -0.00002 0.00005 0.00006 -0.00016 0.00010 0.00001 -0.00004 0.00003 -0.00023 -0.00014 0.00037 0.00003 -0.00005 0.00002 -0.00004 -0.00009 0.00013 -0.00017 -0.00003 0.00020 -0.00007 -0.00005 0.00012 -0.00027 0.00025 0.00003 -0.00018 0.00010 0.00008 -0.00011 -0.00024 0.00035 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 0.00000 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 0.00000 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 0.00152 0.00123 0.00067 -0.00012 -0.00024 -0.00017 -0.00002 0.00015 -0.00034 0.00003 -0.00009 -0.00091 0.00006 -0.00062 0.00018 -0.00057 -0.00030 -0.00011 -0.00019 -0.00012 -0.00050 -0.00020 0.00029 -0.00020 -0.00019 -0.00015 -0.00009 0.00007 0.00001 -0.00005 0.00061 -0.00056 -0.00012 -0.00014 0.00027 -0.00015 0.00000 0.00015 -0.00013 0.00002 0.00011 -0.00008 -0.00039 0.00046 -0.00058 -0.00034 0.00092 0.00014 -0.00054 0.00040 -0.00014 -0.00024 0.00038 -0.00073 0.00007 0.00066 0.00019 -0.00020 0.00001 -0.00050 0.00028 0.00022 -0.00045 0.00050 -0.00005 -0.00021 -0.00083 0.00103 -0.00013 -0.00014 0.00015 0.00015 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00021 -0.00054 -0.00131 0.00004 -0.00005 -0.00018 -0.00044 0.00125 -0.00049 0.00033 -0.00052 0.00054 -0.00076 -0.00018 0.00001 0.00015 0.00006 -0.00006 0.00030 0.00002 0.00014 -0.00015 -0.00014 -0.00038 -0.00043 -0.00020 0.00003 0.00062 -0.00065 -0.00032 0.00092 -0.00061 0.00025 -0.00091 0.00066 0.00003 -0.00008 0.00005 0.00026 -0.00059 0.00034 0.00011 0.00010 -0.00022 -0.00060 -0.00038 0.00098 0.00011 0.00002 -0.00013 -0.00008 -0.00050 0.00058 -0.00019 -0.00043 0.00062 -0.00040 -0.00007 0.00047 -0.00087 0.00112 -0.00024 -0.00052 0.00022 0.00030 -0.00030 -0.00043 0.00073 0.00002 -0.00004 0.00006 0.00000 0.00000 0.00005 -0.00005 -0.00001 -0.00011 -0.00008 -0.00006 -0.00004 0.00008 0.00008 0.00002 0.00002 0.00010 0.00008 0.00006 0.00004 -0.00007 -0.00007 -0.00002 -0.00001 -0.00020 0.00016 -0.00022 0.00014 0.00001 -0.00004 0.00003 -0.00001 0.00020 -0.00016 0.00023 -0.00014 -0.00003 0.00001 -0.00005 -0.00002 0.00002 0.00001 0.00002 0.00001 -0.00002 0.00004 0.00003 0.00008 -0.00001 0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00003 -0.00004 0.00001 0.00002 -0.00005 -0.00004 0.00001 0.00002 -0.00001 -0.00001 0.00132 0.00070 -0.00064 -0.00008 -0.00028 -0.00034 -0.00046 0.00140 -0.00083 0.00035 -0.00061 -0.00037 -0.00070 -0.00079 0.00018 -0.00042 -0.00024 -0.00016 0.00011 -0.00010 -0.00036 -0.00035 0.00014 -0.00057 -0.00062 -0.00034 -0.00006 0.00070 -0.00064 -0.00037 0.00154 -0.00117 0.00013 -0.00105 0.00092 -0.00012 -0.00008 0.00021 0.00012 -0.00057 0.00045 0.00004 -0.00028 0.00024 -0.00118 -0.00072 0.00190 0.00025 -0.00053 0.00027 -0.00022 -0.00074 0.00097 -0.00091 -0.00037 0.00128 -0.00020 -0.00027 0.00047 -0.00137 0.00140 -0.00002 -0.00098 0.00073 0.00025 -0.00050 -0.00126 0.00176 -0.00012 -0.00018 0.00022 0.00015 0.00000 0.00005 -0.00005 0.00000 -0.00010 -0.00008 -0.00006 -0.00004 0.00007 0.00008 0.00001 0.00002 0.00010 0.00008 0.00006 0.00004 -0.00007 -0.00006 -0.00002 -0.00001 -0.00019 0.00016 -0.00022 0.00013 0.00001 -0.00004 0.00004 -0.00001 0.00019 -0.00016 0.00022 -0.00013 -0.00003 0.00001 -0.00006 -0.00002 0.00002 0.00001 0.00001 0.00000 -0.00003 0.00003 0.00001 0.00008 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00003 -0.00003 0.00002 0.00003 -0.00004 -0.00003 0.00001 0.00002 -0.00001 -0.00001 2.66823 2.66392 2.38310 2.62773 1.91971 1.91987 2.79397 2.69942 2.64073 2.70388 2.66181 2.85459 2.63680 2.84175 2.65048 2.65812 2.71028 2.07022 2.68222 2.06597 2.66330 2.06676 2.69488 2.06871 2.66074 2.06757 2.11474 2.10605 2.06239 1.90765 2.34147 2.03407 1.88605 2.30336 2.09377 1.89023 2.15144 2.24151 1.90514 2.13280 2.24524 2.21811 2.22937 1.83570 2.08754 2.05409 2.14156 2.07229 2.09625 2.11464 2.07157 2.11453 2.09708 2.03001 2.12916 2.12401 2.10001 2.10555 2.07762 2.08938 2.07964 2.11417 2.08668 2.11516 2.08135 2.06789 2.06376 2.15153 -3.14156 0.00002 -0.00004 3.14153 0.00000 -3.14156 3.14158 0.00002 -0.00007 3.14157 3.14153 -0.00002 0.00000 -3.14158 3.14158 0.00000 0.00007 -3.14155 -3.14155 0.00001 3.14156 -0.00002 0.00000 -3.14158 3.14141 0.00011 -0.00023 -3.14153 0.00002 -3.14159 -3.14152 0.00006 -3.14141 -0.00011 0.00022 3.14151 -0.00002 3.14159 3.14154 -0.00004 -3.14157 0.00001 0.00001 3.14159 3.14158 0.00000 0.00000 -3.14158 -0.00001 -3.14159 3.14157 -0.00002 -3.14158 0.00001 0.00000 3.14158 -3.14159 0.00002 -0.00001 -3.14159 3.14159 0.00001 -0.00001 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000979 0.000151 0.002937 0.000570 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.352785e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 10 11 11 12 12 13 13 14 15 16 16 10 17 9 14 23 24 6 7 10 8 12 9 11 9 13 15 14 18 16 19 17 20 15 21 17 22 1.4113 1.4093 1.2614 1.3906 1.016 1.0161 1.4787 1.4277 1.3979 1.4306 1.4089 1.5108 1.3957 1.5042 1.4025 1.4068 1.4343 1.0956 1.4193 1.0933 1.4095 1.0939 1.426 1.095 1.4083 1.0943 -DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0005|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 14 14 23 6 6 7 5 5 8 5 5 9 6 6 9 3 3 7 1 1 5 7 7 14 6 6 16 8 8 17 4 4 11 10 10 14 12 12 17 2 2 13 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 23 24 24 7 10 10 8 12 12 9 11 11 9 13 13 7 8 8 5 15 15 14 18 18 16 19 19 17 20 20 11 15 15 14 21 21 17 22 22 13 16 16 121.1692 120.6278 118.2031 109.3212 134.0682 116.6106 108.0556 132.0328 119.9116 108.3094 123.2735 128.4171 109.1497 122.2331 128.6172 127.0864 127.7495 105.1641 119.6746 117.7317 122.5937 118.719 120.1366 121.1444 118.7053 121.1962 120.0985 116.3636 122.013 121.6234 120.3335 120.6545 119.012 119.7912 119.0744 121.1344 119.6139 121.1478 119.2383 118.5102 118.3172 123.1726 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0004|-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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 23 23 24 24 7 7 10 10 6 6 10 10 6 6 7 7 5 5 12 12 5 5 8 8 5 5 11 11 5 5 9 9 6 6 13 13 6 6 9 9 1 1 5 5 7 7 18 18 6 6 19 19 8 8 20 20 4 4 11 11 12 12 22 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 14 14 14 14 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 12 12 12 12 9 9 9 9 11 11 11 11 9 9 9 9 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 17 17 17 11 15 11 15 8 12 8 12 9 11 9 11 1 15 1 15 9 13 9 13 16 19 16 19 3 8 3 8 14 18 14 18 3 7 3 7 17 20 17 20 14 21 14 21 4 15 4 15 17 22 17 22 2 16 2 16 10 21 10 21 2 13 2 -179.9915 0.0114 -0.0149 179.988 -0.0002 -180.0011 180.0024 0.0015 0.002 180.0032 179.9999 0.001 -0.004 -180.004 179.9988 -0.0012 -0.0017 -180.0019 -180.0009 -0.0012 180.002 0.0025 0.001 -179.9985 180.0003 -0.0029 -0.001 -180.0042 0.0004 -179.9976 -179.9981 0.0038 -180.0004 0.0028 -0.0001 180.0031 0.0004 179.9996 180.0001 -0.0008 -180.0001 -0.0005 -0.0002 179.9995 180.001 -0.0018 -0.0009 -180.0037 -0.0002 -180.001 179.9993 -0.0014 -179.9995 0.0004 0.0014 180.0013 -180.0012 -0.0008 0.0017 -179.998 179.9994 -0.0006 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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.1420063999999 AuxInfo=1/0/N:16,12,13,11,15,17,14,6,8,7,10,5,9,2,1,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:24FFO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s5;s5;s6;s3s7s8;s1s5;s7;s6;s8;s4s11;s10s14;s12;s2s13s16;s11;s12;s13;s15;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.819055 0.000000 5.908683 5.421293 0.000000 4.761988 9.576848 5.467350 0.000000 2.352261 5.536796 3.557903 4.210034 0.000000 3.066392 4.092884 3.561849 5.651536 1.468150 0.000000 3.634276 5.957877 2.440768 3.664362 1.432392 2.362530 0.000000 4.417027 3.582669 2.438290 6.044377 2.353616 1.432748 2.389593 0.000000 4.748222 4.940248 1.201529 5.031586 2.398240 2.395902 1.521753 1.500847 0.000000 1.330466 6.692253 4.790618 3.691650 1.386450 2.625157 2.406217 3.723985 3.696060 0.000000 4.145230 7.311594 3.095640 2.433621 2.462696 3.673227 1.368317 3.731385 2.602693 2.814890 0.000000 3.212749 3.627659 4.821165 6.781436 2.600864 1.387488 3.724581 2.446738 3.710044 3.340715 4.990279 0.000000 5.520024 2.351787 3.115632 7.410080 3.670819 2.458685 3.746577 1.380404 2.597470 5.001787 5.059946 2.862099 0.000000 3.620644 8.229349 4.508658 1.385340 2.824698 4.269401 2.403737 4.736249 3.870273 2.420028 1.436387 5.400488 6.113519 0.000000 2.338869 7.962209 5.202641 2.423446 2.443359 3.869861 2.793506 4.738035 4.298621 1.402148 2.470715 4.725880 6.092163 1.408897 0.000000 4.605348 2.345138 5.201029 8.039375 3.830049 2.406549 4.716644 2.790073 4.273250 4.722974 6.060380 1.408139 2.470342 6.654216 6.090548 0.000000 5.545725 1.335391 4.491940 8.275512 4.203373 2.757565 4.691995 2.367985 3.818351 5.362019 6.056783 2.416591 1.409894 6.917953 6.626824 1.392910 0.000000 5.233735 7.810272 2.938666 2.685897 3.450281 4.502213 2.143699 4.261637 2.887179 3.903388 1.088505 5.868265 5.480293 2.203768 3.459034 6.819938 6.629611 0.000000 2.650598 4.505318 5.724793 6.861486 2.929734 2.165901 4.266667 3.445463 4.561179 3.205847 5.391495 1.088601 3.950638 5.521814 4.597598 2.164125 3.401922 6.368647 0.000000 6.519548 2.626179 2.984847 7.920554 4.515373 3.456625 4.297617 2.163861 2.903032 5.887777 5.501142 3.953108 1.091032 6.701262 6.865668 3.459158 2.193774 5.723480 5.041618 0.000000 2.579062 8.855515 6.285525 2.679426 3.420475 4.777473 3.880661 5.758655 5.383664 2.164060 3.461790 5.459286 7.091233 2.177485 1.087165 6.858633 7.524089 4.367602 5.143085 7.904999 0.000000 5.126195 2.602243 6.286132 8.946626 4.750314 3.396460 5.746052 3.880892 5.363190 5.476089 7.069680 2.168044 3.453713 7.563927 6.872895 1.090950 2.166301 7.868531 2.488613 4.354353 7.544927 0.000000 4.897814 10.295606 6.428590 1.002763 4.809609 6.276738 4.486789 6.825096 5.919503 4.031842 3.354190 7.295104 8.203161 2.090106 2.641711 8.614946 8.975145 3.687079 7.236250 8.780029 2.471167 9.459771 0.000000 5.658852 9.947739 5.396114 1.002827 4.807369 6.185766 3.992644 6.368967 5.180334 4.506430 2.637769 7.408106 7.693375 2.090727 3.339209 8.592291 8.683520 2.463118 7.598881 8.078687 3.679930 9.552096 1.712966 0.000000 0.9997951 0.3022707 0.2320995 -9.99684 -9.99455 -9.97549 -9.93006 -9.92421 -9.92347 -9.92267 -9.92118 -9.92067 -9.91986 -9.91952 -9.91946 -1.15274 -1.14144 -0.99486 -0.86828 -0.82505 -0.78904 -0.73804 -0.70954 -0.70020 -0.66361 -0.62946 -0.59075 -0.57079 -0.55292 -0.53211 -0.51123 -0.49879 -0.47951 -0.46153 -0.45210 -0.44480 -0.43234 -0.42744 -0.42028 -0.41605 -0.40501 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -24.29401 -24.28416 -18.76988 -14.02669 -9.99976 -9.99684 -9.99455 -9.97549 -9.93006 -9.92421 -9.92347 -9.92267 -9.92118 -9.92067 -9.91986 -9.91952 -9.91946 -1.15274 -1.14144 -0.99486 -0.86828 -0.82505 -0.78904 -0.73804 -0.70954 -0.70020 -0.66361 -0.62946 -0.59075 -0.57079 -0.55292 -0.53211 -0.51123 -0.49879 -0.47951 -0.46153 -0.45210 -0.44480 -0.43234 -0.42744 -0.42028 -0.41605 -0.40501 -0.39296 -0.39048 -0.38090 -0.36166 -0.35298 -0.34897 -0.33784 -0.33276 -0.32793 -0.31233 -0.29127 -0.25065 -0.23956 -0.23534 -0.21572 -0.18245 -0.11732 -0.06151 -0.04123 -0.00313 0.01609 0.04571 0.06290 0.07872 0.09390 0.10529 0.11224 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7.632853 0.000000 4.981278 10.459486 6.494769 1.016014 4.860718 6.338601 4.534945 6.879532 5.956220 4.064098 3.378579 7.383279 8.278606 2.104394 2.667536 8.707737 9.065972 3.729507 7.328232 8.850938 2.503550 9.577067 0.000000 5.768040 10.099122 5.441567 1.016135 4.859534 6.248264 4.040828 6.420599 5.214307 4.545734 2.657638 7.497953 7.760629 2.099042 3.370384 8.681385 8.765396 2.491766 7.694955 8.138315 3.726279 9.661051 1.743744 0.000000 0.9745345 0.2941906 0.2259740 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= 179 179 179 179 179 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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= 6786 NPrTT= 35889 LenC2= 6070 LenP2D= 20809. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 2.15D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 178 178 178 178 178 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -828.037307593953 -828.114553523791 -0.077245929838 -828.198029599479 -0.083476075688 -827.690043441603 0.507986157876 -828.204988660521 -0.514945218918 -828.259232715395 -0.054244054874 -828.260038603152 -0.000805887757 -828.260210080988 -0.000171477836 -828.260224199837 -0.000014118849 -828.260228801831 -0.000004601994 -828.260249029953 -0.000020228122 -828.260249134624 -0.000000104672 -828.260249136817 -0.000000002192 -828.260249229449 -0.000000092632 -828.260249239003 -0.000000009554 -828.260249239224 -0.000000000221 -828.260249239254 -0.000000000030 -828.260249239247 0.000000000008 -828.260249239 18 8.253458812435e+02 -4.149526648905e+03 1.391254340159e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136804. IVT= 122374 IEndB= 122374 NGot= 402653184 MDV= 257682101 LenX= 257682101 LenY= 257647804 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.04401854e+00 6.08439963e-01 -3.08029352e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 9 9 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.015981660 0.061325063 -0.000006858 0.058272818 -0.009233321 -0.000000025 0.003678441 -0.088187556 -0.000002036 0.002977302 0.001301624 -0.000049307 0.000905800 -0.014111546 0.000005683 -0.008317219 -0.010710326 -0.000000941 0.021206168 0.008253810 0.000001577 -0.012229792 0.006851219 0.000008792 -0.008423399 0.084412247 -0.000014901 -0.013951571 -0.042983462 -0.000003996 -0.017484371 0.001214169 -0.000004601 0.002370395 0.011779383 -0.000004164 0.007790154 -0.001321037 -0.000003537 -0.006225120 -0.010924254 0.000050912 0.001734343 -0.002835740 -0.000003857 -0.001802641 0.008732853 0.000000464 -0.036966624 -0.001441355 0.000000277 -0.001363620 -0.004542053 0.000005971 -0.001781531 0.002804376 0.000003664 0.002298860 -0.001281198 0.000002691 -0.002372690 0.004347523 0.000003278 0.003849560 -0.000643855 -0.000001952 -0.008271932 0.009210347 0.000007840 -0.001874992 -0.012016913 0.000005025 0.088187556 0.019772215 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -828.276172725515 -828.276196134528 -0.000023409013 -828.276098881581 0.000097252947 -828.276236327820 -0.000137446239 -828.276243251951 -0.000006924131 -828.276243314751 -0.000000062800 -828.276243352632 -0.000000037882 -828.276243353707 -0.000000001075 -828.276243353923 -0.000000000216 -828.276243353912 0.000000000011 -828.276243353916 -0.000000000004 -828.276243354 11 8.243887970164e+02 -4.120122988966e+03 1.377140270583e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136804. IVT= 122374 IEndB= 122374 NGot= 402653184 MDV= 257682101 LenX= 257682101 LenY= 257647804 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.286774 -24.277808 -18.771065 -14.034804 -10.006067 -10.001927 -9.999302 -9.983905 -9.939470 -9.933113 -9.932753 -9.932434 -9.932145 -9.930391 -9.930137 -9.929022 -9.928853 -1.114312 -1.106145 -0.961497 -0.869459 -0.827854 -0.790810 -0.742349 -0.709791 -0.700943 -0.668105 -0.631296 -0.591334 -0.570117 -0.552174 -0.530271 -0.506855 -0.493969 -0.481429 -0.456322 -0.450510 -0.441954 -0.426616 -0.420916 -0.412638 -0.405738 -0.397438 -0.387857 -0.380059 -0.380056 -0.361724 -0.352654 -0.347222 -0.340570 -0.328407 -0.327245 -0.314195 -0.294675 -0.251402 -0.243525 -0.241441 -0.217677 -0.189758 -0.128041 -0.069441 -0.050279 -0.011342 0.004700 0.030394 0.037307 0.045953 0.085590 0.094668 0.104390 0.109503 0.119835 0.128739 0.137107 0.138624 0.149968 0.163771 0.185231 0.194658 0.199590 0.207948 0.227562 0.240670 0.248591 0.253384 0.262755 0.266532 0.267238 0.282917 0.284106 0.285521 0.308214 0.308299 0.317304 0.325164 0.334381 0.345193 0.352317 0.362602 0.364231 0.366840 0.370536 0.374490 0.380657 0.385460 0.386468 0.396487 0.410176 0.420688 0.429244 0.429863 0.445406 0.449345 0.458919 0.461987 0.499578 0.504276 0.525357 0.534984 0.535097 0.552136 0.553100 0.567026 0.594215 0.602308 0.621645 0.639380 0.660497 0.687305 0.717330 0.742525 0.765557 0.770564 0.791692 0.808459 0.820780 0.828441 0.881305 0.893356 0.894389 0.909609 0.927048 0.935574 0.945780 0.955608 0.961583 0.980463 1.008441 1.024515 1.037928 1.066825 1.088099 1.093564 1.131713 1.154943 1.181162 1.196367 1.203531 1.214655 1.274626 1.323982 1.342687 1.405840 1.428037 1.698463 1.926787 1.939856 22.204428 22.407751 22.485575 22.525824 22.550286 22.598149 22.613016 22.653583 22.686034 22.697146 22.717411 22.768277 22.796454 31.467850 41.542825 52.982228 52.988817 37.167843 37.167889 29.116803 22.046863 15.956279 15.954616 15.957566 15.957780 15.952722 15.951287 15.954783 15.953067 15.951051 15.951626 15.953867 15.954766 15.953598 3.673892 3.670357 2.651604 1.842773 1.578432 1.614607 1.659947 1.726722 1.730837 1.872722 1.591607 1.803968 1.640625 1.642673 1.814692 1.668205 1.858331 1.474444 1.763502 2.086154 1.846808 1.729981 1.427994 1.557270 1.307477 2.079561 1.895873 1.975447 1.992906 1.771232 1.447015 2.005433 1.868466 2.842669 1.704820 2.413449 1.642375 1.319570 1.558417 1.601719 2.359133 1.578283 1.748804 1.644879 1.569386 1.729864 1.908972 2.394023 1.464488 2.659902 1.297786 1.927555 1.379331 1.437695 1.986777 1.252593 1.594643 1.295192 1.435025 1.762440 1.778923 1.319635 1.997332 1.480843 1.590004 1.258201 1.274264 1.316724 1.999771 1.627092 1.306190 1.293168 1.946781 1.760011 1.379879 1.978914 1.446713 1.355871 1.774794 1.992394 2.018603 1.442029 2.029285 1.467420 1.814916 2.261890 1.488713 2.168937 2.334660 2.182030 2.183654 2.303521 2.090332 1.467207 1.668399 2.436455 1.514604 2.495441 1.612526 2.037572 2.419849 2.439549 1.747646 1.572245 2.243069 2.979828 2.350419 3.099743 2.967632 3.179731 2.204150 2.359150 2.289393 2.792237 2.673833 2.429469 2.512524 2.484824 2.461336 2.599517 3.080819 3.353529 3.078007 3.340543 2.823361 2.869163 2.916008 2.927275 2.909241 2.942758 2.913926 2.863668 2.930088 2.745777 3.062688 3.022459 2.969007 2.859467 2.905733 3.072241 2.972946 3.055420 2.744793 2.923658 3.000424 3.023959 3.335894 5.176642 6.415572 6.415718 57.413699 57.404807 57.410787 57.406229 57.404943 57.409816 57.410388 57.399317 57.388815 57.397881 57.403482 57.388401 57.383218 80.071217 105.842110 135.434763 135.434224 8.243887970164D+02 PT744.900S Mon Mar 5 16:18:23 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 F F O N C C C C C C C C C C C C C H H H H H H H -0.170634 -0.166489 -0.111239 -0.697678 -0.001209 0.365560 0.271935 0.230884 -0.293615 0.295933 -0.690343 -0.383877 -0.593078 0.625431 -0.629582 -0.393675 0.347230 0.277096 0.274071 0.300297 0.252298 0.259243 0.312775 0.318667 0.00000 -10.00193 -9.99930 -9.98391 -9.93947 -9.93311 -9.93275 -9.93243 -9.93215 -9.93039 -9.93014 -9.92902 -9.92885 -1.11431 -1.10615 -0.96150 -0.86946 -0.82785 -0.79081 -0.74235 -0.70979 -0.70094 -0.66810 -0.63130 -0.59133 -0.57012 -0.55217 -0.53027 -0.50685 -0.49397 -0.48143 -0.45632 -0.45051 -0.44195 -0.42662 -0.42092 -0.41264 -0.40574 -0.39744 -0.38786 -0.38006 -0.38006 -0.36172 -0.35265 -0.34722 -0.34057 -0.32841 -0.32725 -0.31420 -0.29467 -0.25140 -0.24352 -0.24144 -0.21768 -0.18976 -0.12804 -0.06944 -0.05028 -0.01134 0.00470 0.03039 0.03731 0.04595 0.08559 0.09467 0.10439 0.10950 0.11984 0.12874 0.13711 0.13862 0.14997 0.16377 0.18523 0.19466 0.19959 0.20795 0.22756 0.24067 0.24859 0.25338 0.26276 0.26653 0.26724 0.28292 0.28411 0.28552 0.30821 0.30830 0.31730 0.32516 0.33438 0.34519 0.35232 0.36260 0.36423 0.36684 0.37054 0.37449 0.38066 0.38546 0.38647 0.39649 0.41018 0.42069 0.42924 0.42986 0.44541 0.44934 0.45892 0.46199 0.49958 0.50428 0.52536 0.53498 0.53510 0.55214 0.55310 0.56703 0.59421 0.60231 0.62165 0.63938 0.66050 0.68731 0.71733 0.74253 0.76556 0.77056 0.79169 0.80846 0.82078 0.82844 0.88130 0.89336 0.89439 0.90961 0.92705 0.93557 0.94578 0.95561 0.96158 0.98046 1.00844 1.02452 1.03793 1.06682 1.08810 1.09356 1.13171 1.15494 1.18116 1.19637 1.20353 1.21465 1.27463 1.32398 1.34269 1.40584 1.42804 1.69846 1.92679 1.93986 22.20443 22.40775 22.48557 22.52582 22.55029 22.59815 22.61302 22.65358 22.68603 22.69715 22.71741 22.76828 22.79645 31.46785 41.54283 52.98223 52.98882 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 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0.98471 1.22064 0.18916 0.23556 0.55757 1.17421 0.81381 0.74299 0.45092 0.90709 0.91296 0.83391 -0.06609 -0.07211 0.24540 1.17433 0.81376 0.75346 0.45107 0.90390 0.92885 0.77530 -0.14207 -0.22700 0.21196 1.17434 0.81372 0.75069 0.47565 0.92543 0.90370 0.78273 -0.06257 -0.26991 0.23337 1.17432 0.81375 0.74811 0.47592 0.91723 0.90691 0.79401 -0.05025 -0.24587 0.23943 1.17461 0.81364 0.78993 0.35045 0.92455 0.87060 0.67814 0.43703 0.08735 0.17721 1.17450 0.81380 0.77619 0.34164 0.96205 0.68963 0.84002 -0.07022 0.01860 0.18816 1.17428 0.81402 0.74163 0.61104 0.91237 0.93693 0.79111 0.25154 0.20725 0.23299 1.17436 0.81404 0.75037 0.56263 0.90579 0.95295 0.75895 0.06308 0.17045 0.23167 1.17432 0.81400 0.74917 0.60255 0.92204 0.95164 0.76034 0.14720 0.21924 0.22024 1.17444 0.81409 0.76875 0.30450 0.84169 0.93557 0.77784 -0.08361 -0.32943 0.18641 1.17425 0.81416 0.74030 0.56420 0.91087 0.91233 0.83367 0.22291 0.14703 0.27463 1.17437 0.81411 0.75346 0.54831 0.93454 0.91835 0.76505 0.10121 0.10284 0.24758 1.17452 0.81398 0.77907 0.32455 0.68193 0.96154 0.84220 0.01205 -0.12878 0.19970 0.51044 0.21238 0.51237 0.21147 0.50600 0.19158 0.50798 0.24212 0.50886 0.23272 0.49379 0.18896 0.49306 0.18501 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 F F O N C C C C C C C C C C C C C H H H H H H H -0.204801 -0.199613 -0.151518 -0.698743 0.056907 0.356452 0.272855 0.226448 -0.303510 0.265626 -0.673157 -0.384299 -0.560737 0.609762 -0.594333 -0.359828 0.339237 0.277182 0.276163 0.302423 0.249905 0.258415 0.317241 0.321923 0.00000 -2.26648152e+00 6.00106291e-01 -1.37023910e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.7608 1.5253 -0.0003 5.9593 -71.0738 -100.6579 -99.1874 8.0244 0.0008 0.0006 19.2326 -10.3515 -8.8811 8.0244 0.0008 0.0006 -220.7493 28.2842 -0.0801 5.4365 -5.5197 -0.0211 12.8249 -0.9975 -0.0296 -0.0010 -3441.4983 -1379.0690 -102.0861 93.5942 0.1803 58.4809 0.0177 0.1841 0.0115 -722.1707 -754.7229 -230.9157 0.0049 0.0457 -14.7726 0 -828.2762434 4.356E-9 3.351E-4 14.2989591,-7.6961124,-6.6028467,5.9659733,0.0005851,0.0004139 C01 [X(C13H7F2N1O1)] -2.2664815 0.6001063 -0.000137 @ 0.000108778 0.000305615 -0.000000527 0.000048488 0.000043759 0.000000157 -0.000013802 0.000979639 0.000002168 0.000050252 -0.000098979 -0.000005395 0.000400173 0.001288521 -0.000001427 0.000217704 0.000057065 0.000000409 -0.000550147 -0.000679845 0.000002013 -0.000222297 -0.000364439 0.000002483 0.000132603 -0.000786185 -0.000007848 -0.000184609 -0.001271721 0.000000801 0.000219706 0.000111292 0.000001448 -0.000263396 -0.000107204 0.000000680 0.000467528 -0.000129492 0.000001697 0.000213721 -0.000002293 0.000004245 -0.000188232 0.000659128 -0.000000836 0.000505687 -0.000039375 -0.000000754 -0.000736800 0.000230376 -0.000000252 0.000049104 0.000046453 -0.000001564 -0.000091832 -0.000064192 -0.000000882 -0.000138901 0.000059936 -0.000000481 0.000047443 -0.000208323 -0.000000282 -0.000063419 -0.000083749 0.000000534 0.000054628 -0.000126505 0.000001496 -0.000062378 0.000180516 0.000002117 224.1420063999999 AuxInfo=1/0/N:16,12,13,11,15,17,14,6,8,7,10,5,9,2,1,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:24FFO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s5;s5;s6;s3s7s8;s1s5;s7;s6;s8;s4s11;s10s14;s12;s2s13s16;s11;s12;s13;s15;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000265062 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C13H7F2NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.1420063999999 0 1 AuxInfo=1/0/N:16,12,13,11,15,17,14,6,8,7,10,5,9,2,1,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:24FFO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s5;s5;s6;s3s7s8;s1s5;s7;s6;s8;s4s11;s10s14;s12;s2s13s16;s11;s12;s13;s15;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22953.inp" -scrdir="/scratch/" chk=000265062-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 000265062 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 19 19 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 18.9984033 18.9984033 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.001289 0.000335 0.004133 0.000963 0.000450 0.000300 0.001800 0.001200 NO NO NO YES -5.728896e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1090.3177060083 184 436 184 59 59 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 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.1420063999999 AuxInfo=1/0/N:16,12,13,11,15,17,14,6,8,7,10,5,9,2,1,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:24FFO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s5;s5;s6;s3s7s8;s1s5;s7;s6;s8;s4s11;s10s14;s12;s2s13s16;s11;s12;s13;s15;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.975778 0.000000 6.029773 5.517892 0.000000 4.859464 9.734033 5.522541 0.000000 2.428783 5.652883 3.602204 4.259509 0.000000 3.129306 4.201119 3.613376 5.711921 1.478745 0.000000 3.708013 6.063495 2.484353 3.709138 1.427729 2.371112 0.000000 4.481129 3.679989 2.485374 6.095174 2.354746 1.430647 2.394577 0.000000 4.808382 5.034926 1.261421 5.063125 2.382453 2.391916 1.510777 1.504207 0.000000 1.411270 6.827366 4.838148 3.724792 1.397853 2.648778 2.404226 3.737467 3.687466 0.000000 4.231810 7.442042 3.139915 2.450653 2.484534 3.709806 1.395702 3.763010 2.617426 2.820813 0.000000 3.273926 3.720483 4.886536 6.869034 2.638475 1.408890 3.756077 2.458040 3.725647 3.394562 5.050590 0.000000 5.603534 2.422679 3.153303 7.479975 3.697780 2.480730 3.771178 1.402476 2.619706 5.042956 5.108864 2.881451 0.000000 3.723962 8.380837 4.555166 1.390577 2.868948 4.323870 2.435002 4.777505 3.886411 2.450739 1.434347 5.483484 6.175209 0.000000 2.412188 8.097480 5.243350 2.447287 2.460056 3.897624 2.796692 4.754519 4.292029 1.406841 2.464706 4.783871 6.133954 1.425992 0.000000 4.677223 2.419205 5.255524 8.129038 3.870587 2.433168 4.748810 2.804008 4.291274 4.783892 6.121500 1.419314 2.478425 6.738572 6.154116 0.000000 5.635031 1.409316 4.533651 8.360836 4.245499 2.791964 4.724879 2.389452 3.840481 5.423271 6.116057 2.444042 1.409549 6.997211 6.688182 1.408333 0.000000 5.327277 7.918340 2.953436 2.715990 3.468779 4.530488 2.164199 4.281516 2.894186 3.916158 1.095598 5.920254 5.511737 2.209797 3.467433 6.867949 6.670728 0.000000 2.696886 4.599759 5.794688 6.953987 2.969782 2.185413 4.299871 3.458399 4.576829 3.265716 5.453362 1.093315 3.974723 5.610521 4.662971 2.183155 3.435760 6.425752 0.000000 6.606315 2.673471 3.009328 7.984388 4.540635 3.479504 4.321596 2.188608 2.931634 5.926075 5.546322 3.975293 1.093869 6.755898 6.903141 3.469291 2.190954 5.749243 5.068540 0.000000 2.612056 8.988989 6.335188 2.713554 3.435657 4.800904 3.891385 5.775593 5.383438 2.162287 3.468097 5.508561 7.133371 2.201647 1.095020 6.916844 7.583749 4.392286 5.197208 7.944984 0.000000 5.218171 2.626937 6.339976 9.058425 4.809751 3.435865 5.790667 3.897639 5.385314 5.564182 7.145338 2.195140 3.453000 7.670409 6.964102 1.094290 2.164804 7.928632 2.533635 4.350751 7.632853 0.000000 4.981277 10.459486 6.494769 1.016015 4.860718 6.338601 4.534945 6.879532 5.956219 4.064098 3.378579 7.383279 8.278606 2.104394 2.667536 8.707738 9.065972 3.729506 7.328232 8.850938 2.503550 9.577067 0.000000 5.768040 10.099121 5.441567 1.016134 4.859533 6.248264 4.040828 6.420598 5.214306 4.545734 2.657638 7.497952 7.760629 2.099042 3.370383 8.681385 8.765397 2.491766 7.694954 8.138316 3.726279 9.661051 1.743744 0.000000 C13H7F2NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.1420063999999 AuxInfo=1/0/N:16,12,13,11,15,17,14,6,8,7,10,5,9,2,1,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:24FFO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s5;s5;s6;s3s7s8;s1s5;s7;s6;s8;s4s11;s10s14;s12;s2s13s16;s11;s12;s13;s15;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.9745346 0.2941907 0.2259740 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= 6786 NPrTT= 35889 LenC2= 6070 LenP2D= 20809. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 2.15D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 178 178 178 178 178 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -828.066418796227 -828.134617531405 -0.068198735178 -828.183317620031 -0.048700088626 -827.787353258094 0.395964361936 -828.242288340928 -0.454935082834 -828.274424093463 -0.032135752534 -828.276037578903 -0.001613485440 -828.276180568541 -0.000142989638 -828.276205990528 -0.000025421987 -828.276212281479 -0.000006290951 -828.276243449020 -0.000031167542 -828.276243360002 0.000000089018 -828.276243583845 -0.000000223842 -828.276243630399 -0.000000046555 -828.276243652685 -0.000000022286 -828.276243653445 -0.000000000760 -828.276243653506 -0.000000000062 -828.276243653528 -0.000000000022 -828.276243654 18 8.243887962131e+02 -4.120123043372e+03 1.377140297498e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137104. IVT= 122674 IEndB= 122674 NGot= 939524096 MDV= 794552713 LenX= 794552713 LenY= 794518416 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= 17020 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148021770. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 9.83D-15 1.33D-09 XBig12= 1.03D+03 2.09D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 9.83D-15 1.33D-09 XBig12= 1.51D+02 2.71D+00. 72 vectors produced by pass 2 Test12= 9.83D-15 1.33D-09 XBig12= 1.03D+00 1.24D-01. 72 vectors produced by pass 3 Test12= 9.83D-15 1.33D-09 XBig12= 1.04D-03 3.49D-03. 67 vectors produced by pass 4 Test12= 9.83D-15 1.33D-09 XBig12= 1.98D-07 4.24D-05. 17 vectors produced by pass 5 Test12= 9.83D-15 1.33D-09 XBig12= 2.73D-11 4.95D-07. 2 vectors produced by pass 6 Test12= 9.83D-15 1.33D-09 XBig12= 9.73D-15 1.50D-08. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 374 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 274.673 10.711 164.261 -0.017 -0.002 57.163 578.189 29.114 412.266 -0.039 -0.007 85.003 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1270.600S Mon Mar 5 16:24:33 2018 -24.28677 -24.27781 -18.77107 -14.03480 -10.00607 -10.00193 -9.99930 -9.98391 -9.93947 -9.93311 -9.93275 -9.93243 -9.93215 -9.93039 -9.93014 -9.92902 -9.92885 -1.11431 -1.10615 -0.96150 -0.86946 -0.82785 -0.79081 -0.74235 -0.70979 -0.70094 -0.66810 -0.63130 -0.59133 -0.57012 -0.55217 -0.53027 -0.50685 -0.49397 -0.48143 -0.45632 -0.45051 -0.44195 -0.42662 -0.42092 -0.41264 -0.40574 -0.39744 -0.38786 -0.38006 -0.38006 -0.36172 -0.35265 -0.34722 -0.34057 -0.32841 -0.32725 -0.31420 -0.29467 -0.25140 -0.24352 -0.24144 -0.21768 -0.18976 -0.12804 -0.06944 -0.05028 -0.01134 0.00470 0.03039 0.03731 0.04595 0.08559 0.09467 0.10439 0.10950 0.11984 0.12874 0.13711 0.13862 0.14997 0.16377 0.18523 0.19466 0.19959 0.20795 0.22756 0.24067 0.24859 0.25338 0.26276 0.26653 0.26724 0.28292 0.28411 0.28552 0.30821 0.30830 0.31731 0.32516 0.33438 0.34519 0.35232 0.36260 0.36423 0.36684 0.37054 0.37449 0.38066 0.38546 0.38647 0.39649 0.41018 0.42069 0.42924 0.42986 0.44541 0.44934 0.45892 0.46199 0.49958 0.50428 0.52536 0.53498 0.53510 0.55214 0.55310 0.56703 0.59421 0.60231 0.62164 0.63938 0.66050 0.68730 0.71733 0.74253 0.76556 0.77056 0.79169 0.80846 0.82078 0.82844 0.88130 0.89336 0.89439 0.90961 0.92705 0.93557 0.94578 0.95561 0.96158 0.98046 1.00844 1.02452 1.03793 1.06683 1.08810 1.09356 1.13171 1.15494 1.18116 1.19637 1.20353 1.21466 1.27463 1.32398 1.34269 1.40584 1.42804 1.69846 1.92679 1.93986 22.20443 22.40775 22.48557 22.52582 22.55029 22.59815 22.61302 22.65358 22.68603 22.69715 22.71741 22.76828 22.79645 31.46785 41.54283 52.98223 52.98882 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 F F O N C C C C C C C C C C C C C H H H H H H H -0.204801 -0.199613 -0.151518 -0.698742 0.056916 0.356433 0.272857 0.226453 -0.303510 0.265626 -0.673156 -0.384297 -0.560738 0.609761 -0.594334 -0.359826 0.339236 0.277182 0.276164 0.302422 0.249906 0.258415 0.317241 0.321922 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 F F O N C C C C C C C C C C C C C -0.204801 -0.199613 -0.151518 -0.059579 0.056916 0.356433 0.272857 0.226453 -0.303510 0.265626 -0.395974 -0.108133 -0.258316 0.609761 -0.344428 -0.101411 0.339236 0.00000 -2.26742323e+00 5.96506521e-01 -1.37630571e-04 2.74672719e+02 1.07105940e+01 1.64260510e+02 -1.68874257e-02 -2.30145541e-03 5.71625224e+01 -0.0008 -0.0004 -0.0001 3.1491 5.1441 10.9337 57.2915 98.1172 133.5028 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 57.2862 98.1168 133.5027 145.0525 170.6873 228.8931 241.4637 260.2376 266.0792 336.9973 350.6542 390.4572 391.3239 406.5192 423.8208 429.1274 486.7756 491.1625 527.2105 555.9067 560.7770 601.2622 618.9199 662.3522 679.0748 689.3355 752.2363 771.8860 815.4886 837.1900 849.5332 893.2208 894.8901 923.9479 957.0318 965.2608 980.3485 1024.9086 1051.2444 1082.3890 1125.1173 1140.7714 1189.2710 1206.4195 1247.9055 1267.4444 1333.5678 1369.0682 1391.8552 1440.3082 1456.3326 1485.8681 1502.6775 1594.9664 1602.2145 1610.2240 1629.1661 1645.0950 1653.9261 3143.0920 3157.9098 3161.2034 3170.5117 3179.5054 3562.6214 3702.4654 8.0306 7.0019 8.3666 7.1988 6.1014 4.8508 11.9984 5.5820 6.1892 10.0152 5.6872 1.2757 2.7615 5.1449 3.7810 1.2645 4.2858 7.7324 8.5366 6.6447 3.9759 5.7086 4.0667 7.3668 3.1203 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