Gaussian 09 GINC-KIMIK2031 CBGUSER 000243931 EM64L-G09RevD.01 20-Jan-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 221.1496031999999 0 1 AuxInfo=1/0/N:9,10,8,13,14,11,7,15,12,16,17,1,5,6,2,3,4/E:(1,2)(4,5)(10,11)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.2,16.2,17.2/rA:27FN2N2N2NNC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s7;s7;s7;s8;s2s3s11;s9;s10;s1s13s14;s2s4s5;s3s4s6;s8;s9;s10;s11;s13;s14;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3757.inp" -scrdir="/scratch/" chk=000243931.chk nprocshared=4 mem=7GB #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 000243931 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 19 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 18.9984033 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R27 R28 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 13 13 14 14 15 12 16 12 17 16 17 16 24 25 17 26 27 8 9 10 11 18 13 19 14 20 12 21 15 22 15 23 1.3343 1.3716 1.392 1.3714 1.3926 1.3864 1.3852 1.3752 1.0082 1.0076 1.376 1.0078 1.0078 1.47 1.4064 1.4082 1.3421 1.0994 1.3964 1.0914 1.3951 1.091 1.4726 1.0964 1.3975 1.0891 1.3988 1.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 16 16 16 24 17 17 26 8 8 9 7 7 11 7 7 13 7 7 14 8 8 12 2 2 3 9 9 15 10 10 15 1 1 13 2 2 4 3 3 4 2 3 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 16 17 17 24 25 25 26 27 27 9 10 10 11 18 18 13 19 19 14 20 20 12 21 21 3 11 11 15 22 22 15 23 23 13 14 14 4 5 5 4 6 6 116.0402 115.969 114.4943 119.9023 120.1088 118.8303 119.9038 119.9895 118.7201 121.2216 119.0285 119.7473 123.5825 115.4305 120.985 120.6186 119.8465 119.533 120.6294 119.8285 119.5405 123.1068 122.6736 114.2179 124.1629 116.373 119.4641 117.9552 120.7553 121.2895 117.9352 120.8301 121.2347 118.4774 118.411 123.1115 124.6177 117.6555 117.7134 124.6999 117.6091 117.6761 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 12 12 17 17 12 12 17 17 16 16 24 24 25 25 26 26 27 27 9 9 10 10 8 8 10 10 8 8 9 9 7 7 18 18 7 7 19 19 7 7 20 20 8 8 21 21 9 9 22 22 10 10 23 23 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 12 12 16 16 12 12 17 17 16 16 17 17 16 16 16 16 17 17 17 17 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 15 15 15 15 15 15 15 15 3 11 4 5 2 11 4 6 2 5 3 6 2 4 2 4 3 4 3 4 11 18 11 18 13 19 13 19 14 20 14 20 12 21 12 21 15 22 15 22 15 23 15 23 2 3 2 3 1 14 1 14 1 13 1 13 0.4973 -179.5014 -1.1327 177.5013 0.6119 -179.3894 -1.2607 177.3018 0.5616 -178.0716 0.6986 -177.863 6.7564 -174.5134 174.3136 -6.9563 7.4698 -173.8647 173.8605 -7.474 37.1359 -143.374 -143.4535 36.0365 179.6223 0.1311 0.2159 -179.2753 179.9869 0.4601 -0.5937 179.8795 -179.909 0.5843 0.6282 -178.8785 0.2165 -179.8207 179.7093 -0.3279 0.5155 -179.5539 -179.9563 -0.0258 178.2037 -1.7951 -2.2516 177.7496 179.8401 -0.2948 -0.1225 179.7426 179.7956 -0.0695 -0.1346 -179.9997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 136 162 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 27 27 27 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= 7503 NPrTT= 39168 LenC2= 6347 LenP2D= 21014. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 7.21D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00340 0.01128 0.01229 0.01761 0.01849 0.01854 0.01884 0.01953 0.02008 0.02014 0.02017 0.02026 0.02038 0.02050 0.02070 0.02083 0.02099 0.02113 0.02129 0.02132 0.02193 0.02814 0.02835 0.05110 0.15213 0.15848 0.15997 0.16000 0.16000 0.16000 0.16002 0.16010 0.16041 0.16089 0.20669 0.22012 0.22066 0.22525 0.23588 0.24904 0.24978 0.24993 0.25000 0.25018 0.25037 0.25195 0.26711 0.33763 0.34095 0.34670 0.34719 0.34914 0.34937 0.35158 0.35815 0.40596 0.41639 0.43836 0.44410 0.44752 0.45395 0.45981 0.46262 0.46312 0.46341 0.46374 0.46854 0.47271 0.48107 0.49785 0.49958 0.50384 0.51134 0.53328 0.57763 RFO step: Lambda=-1.87875909D-07. 1 2 3 0.00132196 0.00000153 0.00000000 0.00000100 0.00000067 0.00000067 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 R27 R28 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 2.66243 2.59544 2.60814 2.59666 2.59705 2.58977 2.59636 2.59004 1.92118 1.92105 2.59142 1.92070 1.92092 2.77557 2.69708 2.69421 2.58640 2.07639 2.65870 2.06828 2.66387 2.07112 2.77407 2.06995 2.66128 2.06701 2.65494 2.06658 2.00176 2.00455 1.98837 2.07404 2.08419 2.12495 2.07709 2.08147 2.12462 2.15168 2.07044 2.06107 2.21847 2.03745 2.02726 2.11550 2.09288 2.07480 2.12264 2.07823 2.08231 2.14775 2.14514 1.99030 2.17900 2.02492 2.07927 2.06619 2.12511 2.09189 2.05883 2.12697 2.09739 2.06823 2.07281 2.14214 2.19623 2.03643 2.05052 2.19646 2.04420 2.04252 -0.00069 -3.14083 0.00057 -3.14105 0.00053 3.14064 -0.00023 -3.14087 -0.00031 3.14131 0.00013 3.14076 -0.00170 3.13987 -3.14009 0.00147 -0.00196 3.14050 -3.13997 0.00249 0.00369 -3.13776 -3.13856 0.00319 3.14081 -0.00068 -0.00014 3.14156 -3.14094 0.00090 0.00003 -3.14130 -3.14120 0.00015 0.00025 -3.14159 -0.00003 -3.14132 3.14146 0.00017 0.00023 -3.14143 3.14157 -0.00009 3.14084 0.00061 -0.00053 -3.14076 -3.14137 0.00032 -0.00008 -3.14158 3.14127 -0.00041 -0.00026 3.14124 0.00003 0.00005 -0.00001 0.00001 0.00001 -0.00001 -0.00004 0.00003 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00007 0.00006 0.00001 0.00010 0.00000 -0.00003 0.00000 -0.00002 0.00000 -0.00006 0.00000 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00003 0.00004 -0.00003 -0.00002 0.00004 0.00001 0.00001 -0.00003 0.00000 0.00004 -0.00004 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00003 0.00004 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00003 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00003 -0.00003 -0.00001 -0.00001 -0.00003 0.00003 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00003 0.00000 0.00000 -0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00002 0.00003 -0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00022 0.00000 -0.00004 -0.00004 -0.00002 -0.00003 -0.00004 -0.00004 0.00000 0.00000 -0.00005 0.00000 0.00000 0.00004 0.00003 -0.00003 0.00002 -0.00002 -0.00003 -0.00002 -0.00004 0.00000 -0.00006 -0.00001 0.00001 0.00003 0.00004 0.00003 -0.00003 -0.00004 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00003 -0.00003 -0.00006 0.00004 0.00002 0.00001 0.00002 -0.00004 -0.00002 0.00005 -0.00003 0.00003 -0.00001 -0.00002 0.00003 0.00000 -0.00004 0.00006 -0.00003 -0.00003 0.00010 -0.00005 -0.00005 0.00008 0.00005 -0.00013 0.00003 0.00002 -0.00005 0.00004 -0.00002 -0.00003 -0.00006 0.00003 0.00004 -0.00016 0.00003 -0.00006 0.00002 -0.00018 0.00000 0.00021 -0.00003 0.00017 0.00041 0.00022 -0.00029 -0.00048 0.00041 0.00022 -0.00032 -0.00051 -0.00020 -0.00076 -0.00053 -0.00110 -0.00023 -0.00007 0.00011 0.00026 0.00020 0.00026 -0.00012 -0.00006 -0.00016 -0.00007 0.00039 0.00048 -0.00008 0.00010 -0.00024 -0.00006 0.00011 0.00009 0.00005 0.00003 0.00004 0.00013 -0.00004 0.00004 0.00017 0.00008 0.00000 -0.00010 -0.00019 -0.00009 -0.00016 -0.00007 -0.00014 0.00015 -0.00002 0.00006 0.00008 0.00004 -0.00007 0.00007 -0.00001 -0.00001 0.00007 0.00000 -0.00002 -0.00026 0.00017 0.00002 0.00025 -0.00003 -0.00006 -0.00001 -0.00004 0.00000 -0.00013 -0.00002 0.00009 0.00003 0.00003 0.00005 0.00002 0.00009 0.00012 -0.00007 -0.00021 0.00029 -0.00017 -0.00011 0.00029 0.00005 0.00011 -0.00016 -0.00006 0.00033 -0.00027 0.00004 0.00003 -0.00007 0.00006 0.00006 -0.00012 0.00002 -0.00027 0.00025 -0.00008 0.00003 0.00005 0.00015 -0.00009 -0.00006 0.00016 0.00005 -0.00021 0.00021 0.00004 -0.00025 -0.00004 0.00003 0.00001 -0.00011 -0.00004 0.00015 0.00144 -0.00166 -0.00075 -0.00047 -0.00136 0.00183 0.00056 -0.00049 0.00007 -0.00022 0.00003 0.00109 0.00101 0.00127 -0.00128 -0.00103 0.00156 0.00060 -0.00098 -0.00193 -0.00189 -0.00073 -0.00122 -0.00006 0.00055 0.00071 -0.00012 0.00004 -0.00037 -0.00059 0.00026 0.00005 0.00081 0.00108 -0.00034 -0.00007 0.00009 -0.00012 -0.00007 -0.00028 -0.00037 -0.00011 -0.00015 0.00011 0.00183 -0.00108 0.00158 -0.00133 -0.00030 -0.00021 -0.00010 -0.00001 0.00044 0.00035 0.00019 0.00009 -0.00036 0.00015 -0.00006 0.00002 0.00006 0.00001 -0.00011 0.00004 -0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00021 0.00020 -0.00001 0.00027 -0.00005 -0.00009 -0.00003 -0.00008 0.00001 -0.00019 -0.00002 0.00010 0.00006 0.00007 0.00008 -0.00002 0.00004 0.00009 -0.00007 -0.00021 0.00029 -0.00018 -0.00011 0.00029 0.00005 0.00014 -0.00018 -0.00012 0.00037 -0.00025 0.00005 0.00006 -0.00010 0.00005 0.00011 -0.00015 0.00004 -0.00028 0.00023 -0.00005 0.00004 0.00001 0.00021 -0.00012 -0.00010 0.00026 0.00000 -0.00026 0.00029 0.00009 -0.00038 -0.00001 0.00005 -0.00004 -0.00007 -0.00006 0.00012 0.00138 -0.00163 -0.00071 -0.00063 -0.00132 0.00178 0.00058 -0.00067 0.00007 -0.00001 0.00000 0.00125 0.00142 0.00149 -0.00158 -0.00151 0.00197 0.00083 -0.00130 -0.00244 -0.00209 -0.00150 -0.00175 -0.00116 0.00032 0.00064 -0.00001 0.00030 -0.00018 -0.00033 0.00014 -0.00001 0.00065 0.00100 0.00006 0.00041 0.00001 -0.00002 -0.00031 -0.00033 -0.00026 -0.00002 -0.00010 0.00013 0.00187 -0.00096 0.00154 -0.00129 -0.00013 -0.00013 -0.00011 -0.00011 0.00025 0.00026 0.00002 0.00002 2.66207 2.59558 2.60808 2.59667 2.59711 2.58978 2.59625 2.59007 1.92118 1.92105 2.59144 1.92070 1.92091 2.77536 2.69728 2.69420 2.58667 2.07634 2.65861 2.06826 2.66378 2.07112 2.77388 2.06992 2.66138 2.06707 2.65501 2.06666 2.00175 2.00459 1.98846 2.07397 2.08398 2.12524 2.07691 2.08137 2.12491 2.15172 2.07057 2.06089 2.21835 2.03782 2.02701 2.11555 2.09294 2.07470 2.12269 2.07834 2.08216 2.14780 2.14486 1.99053 2.17895 2.02495 2.07928 2.06640 2.12499 2.09179 2.05909 2.12696 2.09713 2.06852 2.07291 2.14176 2.19622 2.03648 2.05048 2.19640 2.04414 2.04265 0.00069 3.14072 -0.00014 3.14150 -0.00079 -3.14077 0.00035 -3.14154 -0.00024 3.14131 0.00013 -3.14117 -0.00028 3.14136 3.14151 -0.00004 0.00001 3.14133 -3.14127 0.00005 0.00160 -3.13925 -3.14031 0.00203 3.14113 -0.00004 -0.00015 -3.14132 -3.14112 0.00057 0.00018 -3.14132 -3.14055 0.00115 0.00030 -3.14118 -0.00002 -3.14134 3.14115 -0.00016 -0.00003 -3.14145 3.14147 0.00005 -3.14048 -0.00035 0.00101 3.14114 -3.14150 0.00018 -0.00018 3.14150 3.14153 -0.00016 -0.00023 3.14127 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000104 0.000022 0.005374 0.001322 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.741534e-07 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 R27 R28 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 13 13 14 14 15 12 16 12 17 16 17 16 24 25 17 26 27 8 9 10 11 18 13 19 14 20 12 21 15 22 15 23 1.4089 1.3734 1.3802 1.3741 1.3743 1.3704 1.3739 1.3706 1.0166 1.0166 1.3713 1.0164 1.0165 1.4688 1.4272 1.4257 1.3687 1.0988 1.4069 1.0945 1.4097 1.096 1.468 1.0954 1.4083 1.0938 1.4049 1.0936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 12 12 16 16 16 24 17 17 26 8 8 9 7 7 11 7 7 13 7 7 14 8 8 12 2 2 3 9 9 15 10 10 15 1 1 13 2 2 4 3 3 4 2 3 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 16 17 17 24 25 25 26 27 27 9 10 10 11 18 18 13 19 19 14 20 20 12 21 21 3 11 11 15 22 22 15 23 23 13 14 14 4 5 5 4 6 6 114.6926 114.8522 113.9251 118.834 119.4152 121.7506 119.0085 119.2596 121.7316 123.282 118.6273 118.0908 127.1091 116.7376 116.1533 121.2092 119.9134 118.8773 121.6186 119.0739 119.3075 123.0573 122.9072 114.0355 124.8472 116.0193 119.1334 118.3838 121.7599 119.8563 117.9621 121.8663 120.1716 118.5011 118.7634 122.7355 125.8347 116.6791 117.4862 125.8481 117.1239 117.028 -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 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 16 16 12 12 17 17 12 12 17 17 16 16 24 24 25 25 26 26 27 27 9 9 10 10 8 8 10 10 8 8 9 9 7 7 18 18 7 7 19 19 7 7 20 20 8 8 21 21 9 9 22 22 10 10 23 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 12 12 16 16 12 12 17 17 16 16 17 17 16 16 16 16 17 17 17 17 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 15 15 15 15 15 15 15 3 11 4 5 2 11 4 6 2 5 3 6 2 4 2 4 3 4 3 4 11 18 11 18 13 19 13 19 14 20 14 20 12 21 12 21 15 22 15 22 15 23 15 23 2 3 2 3 1 14 1 14 1 13 1 -0.0393 180.0437 0.0326 180.031 0.0306 -180.0548 -0.0133 -179.9586 -0.0176 179.984 0.0072 -180.0475 -0.0972 179.9014 180.0859 0.0844 -0.1122 179.9375 -179.907 0.1428 0.2112 -179.7803 -179.826 0.1825 179.9551 -0.0388 -0.0079 -180.0018 -179.9628 0.0517 0.0019 -179.9835 -179.9774 0.0085 0.0141 -179.9999 -0.0017 -179.9842 179.9923 0.0098 0.0133 -179.9905 179.9987 -0.005 -180.0433 0.0347 -0.0304 180.0476 -179.9873 0.0181 -0.0044 180.001 179.9816 -0.0237 -0.0147 -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 0 0 0 221.1496031999999 AuxInfo=1/0/N:9,10,8,13,14,11,7,15,12,16,17,1,5,6,2,3,4/E:(1,2)(4,5)(10,11)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.2,16.2,17.2/rA:27FN2N2N2NNC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s7;s7;s7;s8;s2s3s11;s9;s10;s1s13s14;s2s4s5;s3s4s6;s8;s9;s10;s11;s13;s14;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.742442 0.000000 8.451077 2.423762 0.000000 10.640730 2.460196 2.460536 0.000000 11.052398 2.367674 4.129792 2.363566 0.000000 10.602825 4.129253 2.368294 2.362819 4.724194 0.000000 4.102246 4.894184 4.350729 6.570660 7.260168 6.553041 0.000000 5.572075 3.668656 2.881266 5.130186 6.016532 5.115368 1.470039 0.000000 3.607960 5.261382 5.241745 7.235381 7.549739 7.537154 1.406389 2.506444 0.000000 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5.010839 6.307189 4.505186 2.181210 1.099392 3.388794 2.723528 2.128154 2.727976 4.563487 4.089041 4.803184 4.999887 3.920923 0.000000 4.496519 4.718958 5.077626 6.816990 6.892095 7.396450 2.167205 2.729256 1.091369 3.423214 2.808424 4.144021 2.154891 3.908195 3.387492 6.057370 6.335165 3.697515 0.000000 4.495464 6.153432 4.925048 7.311053 8.455314 6.683068 2.168328 2.685653 3.422526 1.091038 3.905457 4.921648 3.907418 2.153505 3.387252 7.210190 6.232407 2.540507 4.323662 0.000000 6.269023 2.542297 3.399321 4.794629 4.789691 5.732149 2.763650 2.142888 2.853595 4.027948 1.096386 2.166815 4.136328 5.024304 5.030829 3.930129 4.510012 3.119160 2.403576 4.483083 0.000000 2.610573 7.136079 7.381146 9.263763 9.297528 9.681922 3.425442 4.670076 2.166037 3.905481 5.101882 6.530717 1.089132 3.443463 2.172562 8.501763 8.704397 5.505515 2.491388 4.996514 4.668387 0.000000 2.609622 8.158163 7.276769 9.633907 10.511462 9.147105 3.426572 4.644887 3.905866 2.165564 5.780354 7.050986 3.442823 1.089059 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4.581808 9.085615 10.766482 0.000000 12.248355 3.269095 4.698101 2.524072 1.016577 4.788556 8.198289 6.866543 8.576289 9.353693 5.661634 4.382468 9.960179 10.646487 10.884092 2.068949 3.881393 6.966739 7.916106 9.338630 5.739073 10.421678 11.547040 1.776147 0.000000 10.230596 4.686169 2.513104 3.264461 5.576870 1.016392 6.229010 4.896023 7.444517 6.552712 4.875895 3.873903 8.689445 7.935536 8.871989 4.362598 2.065281 4.045860 7.549330 5.881739 5.882179 9.627869 8.401642 6.418007 5.759576 0.000000 11.658938 4.693939 3.267357 2.515197 4.781278 1.016509 7.513522 6.081545 8.579513 8.048655 5.692747 4.380009 9.910419 9.454133 10.268616 3.869888 2.067958 5.423687 8.487270 7.489559 6.537786 10.763492 10.010948 5.750528 4.669167 1.775702 0.000000 1.4143637 0.1561916 0.1406585 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= 184 184 184 184 184 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 7503 NPrTT= 39168 LenC2= 6324 LenP2D= 20941. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 6.78D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 183 183 183 183 183 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -797.526136647491 -797.578034111113 -0.051897463622 -797.768678842115 -0.190644731002 -797.777181778417 -0.008502936303 -797.789835791615 -0.012654013198 -797.791634171061 -0.001798379446 -797.791791012598 -0.000156841537 -797.791799670797 -0.000008658199 -797.791801418573 -0.000001747775 -797.791857906913 -0.000056488340 -797.791857976986 -0.000000070073 -797.791858033565 -0.000000056580 -797.791858104925 -0.000000071359 -797.791858110413 -0.000000005489 -797.791858110632 -0.000000000219 -797.791858110688 -0.000000000056 -797.791858110694 -0.000000000006 -797.791858111 17 7.944097850245e+02 -3.956983456668e+03 1.318177051863e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 939524096 MDV= 774765328 LenX= 774765328 LenY= 774728787 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.17561672e+00 2.92702789e-01 -6.78544062e-02 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 9 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.058947253 -0.008773672 0.001589547 -0.010301252 -0.007100149 0.001355627 -0.010246649 0.009326569 -0.001343338 0.004682407 -0.002078879 0.000428876 0.006179012 0.007037672 0.002129708 0.003093209 -0.008875770 -0.002068400 -0.013639798 0.003871939 -0.000600788 0.019327833 0.016309088 -0.002258269 -0.002088431 -0.008389505 -0.001486588 -0.000645110 0.007084024 -0.000413505 -0.024641195 -0.013399971 0.000137056 -0.009286267 0.000676398 -0.000540790 -0.001568116 -0.004799891 -0.001676822 0.001146827 0.003965084 0.002366561 -0.036561448 0.006127360 -0.000372960 0.009079001 0.012774559 -0.004331920 0.009068000 -0.013553584 0.004349943 -0.005437599 -0.002087605 0.003273960 -0.001682671 -0.000767117 -0.001594202 -0.001919721 0.002314707 0.000809660 0.000352490 0.000866552 0.000209899 0.003868479 -0.001578135 -0.000725626 0.004151770 0.000506048 0.000760418 0.007033243 -0.006257966 0.000212076 -0.008354093 0.004977016 -0.001585855 0.008776989 0.004138829 0.000150162 -0.009334162 -0.002313601 0.001225569 0.058947253 0.010190203 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -797.803825377679 -797.803849776465 -0.000024398786 -797.803849563708 0.000000212757 -797.803849934516 -0.000000370808 -797.803849943350 -0.000000008834 -797.803849948816 -0.000000005466 -797.803849948829 -0.000000000013 -797.803849948834 -0.000000000005 -797.803849949 8 7.940916903419e+02 -3.946406596421e+03 1.313044550682e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 939524096 MDV= 774765328 LenX= 774765328 LenY= 774728787 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= 18145 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 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 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 V V V V V -24.277163 -14.020611 -14.020088 -13.993554 -13.991086 -13.989568 -10.009038 -10.008628 -9.996668 -9.976011 -9.929906 -9.925132 -9.924536 -9.924248 -9.924194 -9.915601 -9.907811 -1.105299 -0.942310 -0.874348 -0.845349 -0.799824 -0.797584 -0.780378 -0.730997 -0.698024 -0.680076 -0.613562 -0.601132 -0.576829 -0.560530 -0.535009 -0.521882 -0.496489 -0.486194 -0.470674 -0.453439 -0.442062 -0.424848 -0.422241 -0.408025 -0.406476 -0.395449 -0.394751 -0.384327 -0.355639 -0.338921 -0.337950 -0.334679 -0.322020 -0.315006 -0.306873 -0.304181 -0.262539 -0.245658 -0.219479 -0.209174 -0.209160 -0.208208 -0.201933 -0.097204 -0.055179 -0.033335 -0.031477 0.021427 0.044449 0.065715 0.069332 0.087031 0.101314 0.103331 0.108242 0.109323 0.118341 0.124873 0.140808 0.150849 0.158653 0.170466 0.175135 0.183282 0.202124 0.212914 0.226041 0.242266 0.244138 0.255812 0.258314 0.264608 0.275857 0.284875 0.292474 0.294961 0.298238 0.312171 0.312796 0.327187 0.334444 0.347436 0.347576 0.349147 0.351734 0.353294 0.359959 0.367879 0.378902 0.381307 0.395963 0.398471 0.403978 0.414879 0.419914 0.431923 0.434343 0.438779 0.446345 0.449305 0.466159 0.483760 0.495918 0.509735 0.519209 0.519244 0.538242 0.545959 0.571432 0.580736 0.581899 0.597933 0.621308 0.634615 0.636644 0.643992 0.662090 0.683565 0.706257 0.715833 0.730601 0.739466 0.763985 0.801377 0.839968 0.852890 0.862560 0.885993 0.887614 0.898356 0.922858 0.926242 0.930408 0.936954 0.947146 0.968035 0.977264 0.995445 1.033775 1.075436 1.096955 1.101725 1.134506 1.170834 1.182470 1.237168 1.280893 1.309400 1.326914 1.345067 1.380909 1.424848 1.448822 1.458555 1.549599 1.926262 22.267123 22.423349 22.454865 22.458589 22.494724 22.552403 22.579267 22.663802 22.688323 22.742692 22.773641 31.446973 31.456401 31.510061 31.535421 31.584071 52.985784 37.167929 22.045750 22.045766 22.045866 22.045364 22.045372 15.957720 15.957732 15.957641 15.955831 15.954855 15.954180 15.954227 15.954802 15.954928 15.953815 15.953364 3.672361 1.804531 1.947021 1.954753 1.703454 1.911463 2.138172 1.654127 1.617249 1.773173 1.804033 1.838014 1.478474 1.754346 1.463181 1.503030 1.472301 1.916859 1.417552 1.752721 1.583719 1.753014 1.629939 1.428619 1.163807 1.275617 2.107850 1.634530 1.686984 2.016776 1.370762 1.364576 1.677032 1.366773 2.060808 1.930289 1.516274 1.139404 1.739011 1.796108 1.906558 1.902991 1.512444 1.600833 1.387551 1.943800 1.813332 1.750401 2.406691 1.453614 1.349306 2.131639 1.419181 1.839864 1.355924 1.335170 1.270358 1.343655 1.292112 1.353423 1.556510 1.807481 1.533607 1.674860 1.404390 1.780492 1.630578 1.539519 1.193389 1.506156 1.263573 1.571268 1.386820 1.398780 1.572249 1.342113 1.578019 1.798264 1.376515 1.884596 1.779854 2.041040 1.550699 1.739809 1.423452 1.776861 1.429383 2.107904 2.221616 1.960252 2.236259 1.463291 1.992876 2.249511 2.070301 1.560911 2.046836 2.360494 1.719735 2.175356 2.421766 1.566527 2.620803 2.622933 2.893792 2.025048 1.993504 3.356760 2.515494 2.003894 2.639025 3.202265 2.035653 2.510796 2.449072 2.154139 1.972808 2.508506 2.401403 2.108576 2.269057 2.156269 2.439048 2.823161 2.588708 2.669226 2.718857 2.750958 3.385082 2.992722 3.033558 3.150465 2.884468 2.728878 3.046208 2.942432 2.903447 2.520817 3.029392 2.692298 2.797733 3.114414 2.911411 2.574581 2.521390 2.940182 3.386112 2.820869 2.854238 3.443466 3.934040 3.041087 3.142889 3.689371 4.007604 6.407840 57.408292 57.397696 57.399565 57.404647 57.408295 57.407109 57.398810 57.393491 57.396275 57.393028 57.384714 80.071494 80.073975 80.075975 80.071069 80.069395 135.435023 7.940916903419D+02 PT1305.600S 2018-01-20T03:39:40.000+01:00 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 25 26 27 F N N N N N C C C C C C C C C C C H H H H H H H H H H -0.169984 -0.128291 -0.131785 -0.125283 -0.574297 -0.572891 0.431764 -0.274089 -0.349632 -0.360424 -0.310915 0.118681 -0.403361 -0.395417 0.331684 0.021361 0.017277 0.267541 0.256435 0.248455 0.266760 0.257689 0.257468 0.332278 0.329900 0.329605 0.329470 0.00000 -13.98957 -10.00904 -10.00863 -9.99667 -9.97601 -9.92991 -9.92513 -9.92454 -9.92425 -9.92419 -9.91560 -9.90781 -1.10530 -0.94231 -0.87435 -0.84535 -0.79982 -0.79758 -0.78038 -0.73100 -0.69802 -0.68008 -0.61356 -0.60113 -0.57683 -0.56053 -0.53501 -0.52188 -0.49649 -0.48619 -0.47067 -0.45344 -0.44206 -0.42485 -0.42224 -0.40802 -0.40648 -0.39545 -0.39475 -0.38433 -0.35564 -0.33892 -0.33795 -0.33468 -0.32202 -0.31501 -0.30687 -0.30418 -0.26254 -0.24566 -0.21948 -0.20917 -0.20916 -0.20821 -0.20193 -0.09720 -0.05518 -0.03334 -0.03148 0.02143 0.04445 0.06571 0.06933 0.08703 0.10131 0.10333 0.10824 0.10932 0.11834 0.12487 0.14081 0.15085 0.15865 0.17047 0.17513 0.18328 0.20212 0.21291 0.22604 0.24227 0.24414 0.25581 0.25831 0.26461 0.27586 0.28487 0.29247 0.29496 0.29824 0.31217 0.31280 0.32719 0.33444 0.34744 0.34758 0.34915 0.35173 0.35329 0.35996 0.36788 0.37890 0.38131 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0.51472 0.24486 0.51391 0.23767 0.50954 0.23433 0.50960 0.23356 0.48759 0.17790 0.48841 0.17976 0.48827 0.18037 0.48846 0.17940 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 25 26 27 F N N N N N C C C C C C C C C C C H H H H H H H H H H -0.202492 -0.125436 -0.129800 -0.117199 -0.583720 -0.582815 0.511054 -0.294542 -0.347847 -0.372856 -0.322448 0.126824 -0.378068 -0.379557 0.319621 0.021036 0.015862 0.271974 0.238756 0.240418 0.248423 0.256130 0.256836 0.334516 0.331834 0.331363 0.332134 0.00000 -1.24077055e+00 2.93493372e-01 1.14135216e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1537 0.7460 0.0290 3.2409 -92.1507 -75.2780 -103.6076 1.9430 0.0789 0.9799 -1.8052 15.0674 -13.2621 1.9430 0.0789 0.9799 -220.5080 15.0967 0.7564 -38.5521 -7.7456 0.4751 8.4182 -1.5730 0.8850 -1.5093 -7791.0085 -760.3397 -108.3269 221.7502 16.5885 -50.9166 -4.1534 7.5728 -17.4454 -966.0129 -1383.7957 -210.0318 14.1566 0.4737 -5.0082 0 -797.8038499 9.057E-9 5.265E-5 -1.3421543,11.2022296,-9.8600752,1.4445933,0.0586428,0.7285383 C01 [X(C11H10F1N5)] -1.2407706 0.2934934 0.0114135 @ 0.000029482 0.000003949 0.000000170 -0.000047440 -0.000034274 0.000063149 0.000006355 0.000005162 0.000072594 0.000047574 0.000012266 0.000024518 -0.000050991 -0.000062771 -0.000051450 -0.000019247 0.000071080 0.000081040 -0.000137133 0.000048519 -0.000023231 0.000204393 0.000076815 0.000015798 0.000066460 -0.000056079 0.000030329 0.000032066 -0.000018922 0.000001949 -0.000175725 -0.000066804 0.000004844 0.000096931 0.000038142 -0.000159076 -0.000072418 0.000010836 -0.000011654 -0.000063334 -0.000000872 -0.000006416 0.000032179 -0.000001281 0.000016795 0.000021465 0.000023000 0.000022068 -0.000053544 -0.000033313 -0.000095347 -0.000037452 -0.000016158 0.000020595 0.000005892 -0.000004147 -0.000016938 0.000008264 0.000006468 -0.000004945 0.000028429 0.000009033 0.000023535 0.000002278 -0.000012468 -0.000000313 0.000019784 -0.000000827 -0.000005544 0.000025986 0.000014523 0.000017951 0.000003762 0.000036950 0.000018017 0.000028239 -0.000021672 -0.000014636 -0.000002258 -0.000027156 -0.000023803 221.1496031999999 AuxInfo=1/0/N:9,10,8,13,14,11,7,15,12,16,17,1,5,6,2,3,4/E:(1,2)(4,5)(10,11)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.2,16.2,17.2/rA:27FN2N2N2NNC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s7;s7;s7;s8;s2s3s11;s9;s10;s1s13s14;s2s4s5;s3s4s6;s8;s9;s10;s11;s13;s14;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000243931 EM64L-G09RevD.01 20-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H10FN5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 221.1496031999999 0 1 AuxInfo=1/0/N:9,10,8,13,14,11,7,15,12,16,17,1,5,6,2,3,4/E:(1,2)(4,5)(10,11)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.2,16.2,17.2/rA:27FN2N2N2NNC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s7;s7;s7;s8;s2s3s11;s9;s10;s1s13s14;s2s4s5;s3s4s6;s8;s9;s10;s11;s13;s14;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4288.inp" -scrdir="/scratch/" chk=000243931-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 000243931 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 19 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 18.9984033 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000203 0.000053 0.012266 0.003498 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.867851e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1041.4665206546 190 448 190 60 60 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 27 27 27 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 0 0 0 221.1496031999999 AuxInfo=1/0/N:9,10,8,13,14,11,7,15,12,16,17,1,5,6,2,3,4/E:(1,2)(4,5)(10,11)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.2,16.2,17.2/rA:27FN2N2N2NNC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s7;s7;s7;s8;s2s3s11;s9;s10;s1s13s14;s2s4s5;s3s4s6;s8;s9;s10;s11;s13;s14;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.981317 0.000000 8.563016 2.435403 0.000000 10.787284 2.449017 2.447040 0.000000 11.288592 2.341378 4.108599 2.343176 0.000000 10.646076 4.110392 2.342576 2.341067 4.682224 0.000000 4.224877 4.951026 4.348910 6.573028 7.292402 6.513568 0.000000 5.692721 3.688712 2.884007 5.120707 6.008299 5.093440 1.468769 0.000000 3.699925 5.321861 5.325691 7.306329 7.603777 7.609830 1.427232 2.548524 0.000000 3.698635 6.169904 5.121910 7.503695 8.496396 7.032150 1.425715 2.489277 2.446616 0.000000 6.637576 2.410436 2.450945 4.227286 4.751751 4.792635 2.540912 1.368664 3.079420 3.788853 0.000000 8.064251 1.373447 1.374091 2.759647 3.565779 3.567742 3.886456 2.494012 4.546686 4.974390 1.467974 0.000000 2.421121 6.716337 6.678702 8.709381 8.978811 8.925496 2.469287 3.832173 1.406923 2.828100 4.484032 5.950054 0.000000 2.421526 7.416391 6.520237 8.881003 9.756671 8.437743 2.475296 3.798184 2.837392 1.409657 5.007056 6.290248 2.469204 0.000000 1.408897 7.615000 7.156053 9.381140 9.936191 9.257947 2.815990 4.283879 2.417950 2.412097 5.249695 6.664990 1.408288 1.404934 0.000000 10.285082 1.380168 2.738069 1.370448 1.370590 3.555144 6.170549 4.809695 6.659303 7.292747 3.653744 2.318401 8.061270 8.600522 8.902356 0.000000 9.937206 2.739081 1.374301 1.373936 3.558694 1.371320 5.721133 4.254271 6.657395 6.476386 3.675156 2.316064 8.026708 7.879922 8.530045 2.300657 0.000000 6.236877 4.017536 2.486129 4.913032 6.211415 4.409665 2.194710 1.098777 3.502914 2.659943 2.099112 2.664922 4.663819 4.068469 4.853545 4.904561 3.822853 0.000000 4.577354 4.736695 5.228301 6.929304 6.916667 7.567827 2.189268 2.793033 1.094488 3.443996 2.800223 4.217581 2.159779 3.931832 3.407974 6.112017 6.475007 3.873719 0.000000 4.584926 6.293750 4.836662 7.279940 8.554729 6.482002 2.180016 2.682538 3.440020 1.095988 4.050934 4.989185 3.924087 2.168142 3.407441 7.271770 6.124007 2.382786 4.352106 0.000000 6.556244 2.527459 3.393404 4.763947 4.754496 5.698630 2.861010 2.168418 2.858171 4.260235 1.095368 2.159779 4.224330 5.287940 5.237310 3.901642 4.475760 3.102498 2.210395 4.748686 0.000000 2.641026 7.246338 7.503194 9.389093 9.418240 9.798058 3.469287 4.734245 2.189954 3.921584 5.182317 6.642667 1.093812 3.449158 2.171039 8.619340 8.819568 5.644823 2.511390 5.017557 4.718925 0.000000 2.648398 8.355232 7.249062 9.661983 10.686266 9.001428 3.474045 4.681816 3.930731 2.193350 5.960406 7.167354 3.451718 1.093585 2.171209 9.485755 8.578498 4.763228 5.025079 2.523630 6.324108 4.337172 0.000000 11.127544 2.504127 4.678356 3.264014 1.016646 5.573706 7.309948 6.148874 7.428280 8.601886 4.813096 3.864476 8.756750 9.784406 9.819099 2.063029 4.361226 6.520958 6.629855 8.787041 4.581808 9.085614 10.766481 0.000000 12.248355 3.269095 4.698101 2.524073 1.016577 4.788556 8.198289 6.866543 8.576289 9.353694 5.661634 4.382468 9.960179 10.646487 10.884093 2.068950 3.881393 6.966739 7.916106 9.338630 5.739074 10.421678 11.547040 1.776148 0.000000 10.230595 4.686168 2.513104 3.264461 5.576870 1.016392 6.229010 4.896023 7.444517 6.552712 4.875894 3.873903 8.689444 7.935536 8.871988 4.362598 2.065281 4.045859 7.549330 5.881739 5.882179 9.627868 8.401641 6.418007 5.759576 0.000000 11.658937 4.693938 3.267357 2.515196 4.781278 1.016509 7.513521 6.081545 8.579513 8.048655 5.692746 4.380008 9.910419 9.454133 10.268616 3.869887 2.067957 5.423686 8.487270 7.489559 6.537786 10.763491 10.010948 5.750527 4.669167 1.775702 0.000000 C11H10FN5 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 0 0 0 221.1496031999999 AuxInfo=1/0/N:9,10,8,13,14,11,7,15,12,16,17,1,5,6,2,3,4/E:(1,2)(4,5)(10,11)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.2,16.2,17.2/rA:27FN2N2N2NNC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s7;s7;s7;s8;s2s3s11;s9;s10;s1s13s14;s2s4s5;s3s4s6;s8;s9;s10;s11;s13;s14;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4143636 0.1561916 0.1406585 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= 7503 NPrTT= 39168 LenC2= 6324 LenP2D= 20941. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 6.78D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 183 183 183 183 183 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -797.551178165967 -797.600347680027 -0.049169514061 -797.782100068747 -0.181752388720 -797.786896820061 -0.004796751314 -797.802049636430 -0.015152816369 -797.803731752676 -0.001682116246 -797.803829372270 -0.000097619594 -797.803841415806 -0.000012043536 -797.803843574743 -0.000002158936 -797.803850229782 -0.000006655039 -797.803850127598 0.000000102184 -797.803850385110 -0.000000257512 -797.803850445134 -0.000000060024 -797.803850455199 -0.000000010065 -797.803850455603 -0.000000000404 -797.803850455643 -0.000000000040 -797.803850455642 0.000000000001 -797.803850456 17 7.940916907863e+02 -3.946406621364e+03 1.313044559468e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242921. IVT= 129496 IEndB= 129496 NGot= 939524096 MDV= 774765016 LenX= 774765016 LenY= 774728475 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= 18145 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168121615. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 9.29D-15 1.19D-09 XBig12= 1.03D+03 2.77D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 9.29D-15 1.19D-09 XBig12= 2.03D+02 3.08D+00. 81 vectors produced by pass 2 Test12= 9.29D-15 1.19D-09 XBig12= 1.27D+00 1.18D-01. 81 vectors produced by pass 3 Test12= 9.29D-15 1.19D-09 XBig12= 1.09D-03 3.19D-03. 67 vectors produced by pass 4 Test12= 9.29D-15 1.19D-09 XBig12= 2.50D-07 4.51D-05. 15 vectors produced by pass 5 Test12= 9.29D-15 1.19D-09 XBig12= 3.69D-11 5.72D-07. 2 vectors produced by pass 6 Test12= 9.29D-15 1.19D-09 XBig12= 4.36D-15 7.18D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 408 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 328.551 -11.652 171.964 0.006 -0.037 61.825 603.189 -49.160 382.977 -0.030 -0.079 91.316 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1270.700S 2018-01-20T03:45:04.000+01:00 -24.27716 -14.02061 -14.02009 -13.99355 -13.99109 -13.98957 -10.00904 -10.00863 -9.99667 -9.97601 -9.92991 -9.92513 -9.92454 -9.92425 -9.92419 -9.91560 -9.90781 -1.10530 -0.94231 -0.87435 -0.84535 -0.79982 -0.79758 -0.78038 -0.73100 -0.69802 -0.68008 -0.61356 -0.60113 -0.57683 -0.56053 -0.53501 -0.52188 -0.49649 -0.48619 -0.47067 -0.45344 -0.44206 -0.42485 -0.42224 -0.40802 -0.40648 -0.39545 -0.39475 -0.38433 -0.35564 -0.33892 -0.33795 -0.33468 -0.32202 -0.31501 -0.30687 -0.30418 -0.26254 -0.24566 -0.21948 -0.20917 -0.20916 -0.20821 -0.20193 -0.09720 -0.05518 -0.03334 -0.03148 0.02143 0.04445 0.06571 0.06933 0.08703 0.10131 0.10333 0.10824 0.10932 0.11834 0.12487 0.14081 0.15085 0.15865 0.17047 0.17513 0.18328 0.20212 0.21291 0.22604 0.24226 0.24412 0.25581 0.25831 0.26461 0.27586 0.28487 0.29247 0.29496 0.29824 0.31217 0.31280 0.32719 0.33444 0.34744 0.34757 0.34914 0.35173 0.35329 0.35996 0.36788 0.37890 0.38130 0.39596 0.39847 0.40398 0.41488 0.41991 0.43192 0.43434 0.43878 0.44634 0.44930 0.46616 0.48376 0.49592 0.50973 0.51921 0.51924 0.53824 0.54596 0.57143 0.58074 0.58190 0.59793 0.62130 0.63461 0.63664 0.64399 0.66209 0.68356 0.70626 0.71583 0.73060 0.73946 0.76398 0.80137 0.83997 0.85289 0.86256 0.88599 0.88761 0.89836 0.92286 0.92624 0.93041 0.93695 0.94715 0.96803 0.97727 0.99544 1.03377 1.07543 1.09695 1.10172 1.13451 1.17083 1.18247 1.23716 1.28089 1.30940 1.32691 1.34506 1.38090 1.42484 1.44882 1.45855 1.54960 1.92626 22.26712 22.42335 22.45486 22.45859 22.49472 22.55240 22.57927 22.66380 22.68832 22.74269 22.77364 31.44697 31.45640 31.51006 31.53542 31.58407 52.98578 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 25 26 27 F N N N N N C C C C C C C C C C C H H H H H H H H H H -0.202491 -0.125429 -0.129784 -0.117181 -0.583721 -0.582813 0.511064 -0.294547 -0.347849 -0.372859 -0.322454 0.126809 -0.378065 -0.379556 0.319617 0.021026 0.015845 0.271979 0.238752 0.240420 0.248428 0.256129 0.256835 0.334515 0.331834 0.331363 0.332134 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 N N N N N C C C C C C C C C C C -0.202491 -0.125429 -0.129784 -0.117181 0.082629 0.080684 0.511064 -0.022568 -0.109097 -0.132439 -0.074026 0.126809 -0.121936 -0.122722 0.319617 0.021026 0.015845 0.00000 1.24078802e+00 2.93662141e-01 9.46785556e-04 3.28550960e+02 -1.16524442e+01 1.71964467e+02 5.76413633e-03 -3.68214898e-02 6.18245650e+01 -1.6263 -0.0007 0.0003 0.0006 1.3973 4.4488 28.9443 42.1966 54.8034 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 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|A|A|A|A|A|A|A|A|A 28.9022 42.1835 54.7759 92.2360 159.7374 173.7270 185.8433 210.5889 229.6027 246.3686 319.8335 359.4652 373.7666 414.4785 421.4914 474.9472 489.9062 490.5762 509.4918 522.8613 545.4475 549.9224 556.1622 589.2672 630.0889 675.4586 698.6770 714.8858 729.2537 774.0149 802.7978 814.2833 836.0152 848.5659 899.9221 901.3296 927.1509 947.5846 959.4848 988.9447 1003.0920 1012.0928 1097.1788 1106.5028 1127.6827 1156.5545 1197.6436 1218.1155 1236.2923 1282.0105 1288.5018 1311.2467 1367.0626 1393.2517 1408.3792 1415.7620 1472.8943 1495.7815 1509.2180 1516.7300 1589.5697 1596.3287 1609.1275 1622.0617 1653.0075 3111.7883 3138.7194 3145.7573 3152.4829 3175.2689 3178.2866 3554.8338 3557.0921 3715.5332 3717.1520 3.9511 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