Gaussian 09 GINC-KIMIK2073 CBGUSER 000182258 EM64L-G09RevD.01 17-Oct-2017 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 304.12431919999983 0 1 AuxInfo=1/0/N:18,15,14,17,13,10,12,11,16,21,19,20,1,2,3,4,5,6,9,7,8/E:(13,14,15)(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,19.2,21.1/rA:26FFFFFFOO1N2C3C3C3C3C3C3C3C3C3CCC3HHHHH/rB:;;;;;;;;;s9s10;s10;;s11s13;s10;s9;s12s16;s13s15;s1s2s3s13;s4s5s6s16;s7s8s12;s14;s15;s17;s18;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23685.inp" -scrdir="/scratch/" chk=000182258.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 000182258 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 19 19 19 19 19 19 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 1 1 1 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 7 7 8 9 9 10 10 10 11 12 12 13 13 13 14 15 15 16 16 17 18 19 19 19 20 20 20 21 26 21 11 16 11 12 15 14 17 21 14 18 19 22 18 23 17 20 24 25 1.3417 1.3437 1.3437 1.3431 1.3431 1.3355 1.3754 0.9999 1.2086 1.3854 1.3271 1.4291 1.4366 1.427 1.435 1.3784 1.489 1.375 1.4291 1.5074 1.0974 1.3723 1.1003 1.4346 1.5201 1.0982 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A43 A44 21 11 11 11 12 9 9 10 10 10 17 14 14 18 11 11 13 10 10 18 9 9 17 12 12 16 13 13 15 1 1 1 2 2 3 4 4 4 5 5 6 7 7 8 7 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 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 26 16 12 15 15 10 14 14 17 21 21 18 19 19 13 22 22 18 23 23 17 20 20 16 24 24 15 25 25 2 3 13 3 13 13 5 6 16 6 16 16 8 12 12 112.2406 118.3867 117.0241 118.2586 124.7173 122.4891 117.256 120.2549 120.0316 120.225 119.7434 120.6303 119.0372 120.3325 119.4336 117.8604 122.706 120.8457 118.8513 120.3029 123.4669 117.6742 118.8589 118.6016 121.0612 120.3372 120.5768 119.7591 119.664 103.7186 103.7177 116.3283 104.0553 113.8069 113.8091 104.2788 104.43 112.7318 104.43 112.7313 117.0235 119.5222 110.5308 129.947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 16 16 11 11 12 12 15 15 11 11 15 15 11 11 12 12 9 9 10 10 10 10 21 21 10 10 17 17 18 18 19 19 14 14 19 19 14 14 14 18 18 18 10 10 23 23 9 9 20 20 9 9 9 17 17 17 7 7 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 16 16 21 21 11 11 16 16 11 11 11 11 12 12 12 12 15 15 15 15 14 14 14 14 17 17 17 17 21 21 21 21 14 14 14 14 18 18 18 18 19 19 19 19 19 19 18 18 18 18 17 17 17 17 20 20 20 20 20 20 8 12 10 14 17 20 9 14 9 14 17 21 17 21 18 23 18 23 13 22 13 22 16 24 16 24 7 8 7 8 11 22 11 22 15 25 15 25 1 2 3 1 2 3 13 25 13 25 12 24 12 24 4 5 6 4 5 6 0.0005 -179.9992 -0.0011 179.999 0.0 179.9992 0.0009 -179.9992 179.9995 -0.0005 0.0003 -179.9996 -179.9982 0.0019 -0.0007 179.9993 179.9978 -0.0021 -179.9999 0.0001 0.0002 -179.9999 -0.0013 179.9982 179.9986 -0.0018 -179.9947 0.0056 0.0053 -179.9944 0.0014 -179.9986 179.999 -0.001 -0.0026 179.9967 179.9998 -0.001 179.9646 -59.5357 59.4644 -0.0377 120.462 -120.538 0.0023 -179.997 -179.9978 0.0029 0.0012 -179.9983 -179.998 0.0025 121.1364 -121.1238 0.0061 -58.8644 58.8754 -179.9947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 139 156 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 26 26 26 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= 9316 NPrTT= 49911 LenC2= 7752 LenP2D= 25560. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 4.23D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00001 0.00647 0.00911 0.01310 0.01485 0.01617 0.01654 0.01687 0.01729 0.01918 0.01921 0.01989 0.02008 0.02016 0.02072 0.02146 0.02207 0.02259 0.06526 0.10115 0.10422 0.10728 0.11248 0.15836 0.15986 0.16016 0.16028 0.16115 0.21893 0.22522 0.23612 0.23736 0.24699 0.24854 0.24995 0.25000 0.25000 0.25000 0.25000 0.25000 0.25117 0.25496 0.26074 0.27053 0.31194 0.33265 0.33363 0.33895 0.33978 0.34350 0.34496 0.36660 0.38316 0.39284 0.39467 0.40540 0.41868 0.45049 0.46491 0.48050 0.48282 0.48689 0.49535 0.50422 0.55061 0.56303 0.56513 0.56621 0.57064 0.59145 0.98334 5.48560 RFO step: Lambda=-1.49412777D-06. 1 2 3 0.00158607 0.00000301 0.00000000 0.00000777 0.00000727 0.00000727 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 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 A43 A44 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 2.66555 2.68224 2.68269 2.69090 2.69078 2.62592 2.64157 1.87951 2.36926 2.61928 2.52978 2.74929 2.73866 2.70723 2.69744 2.64648 2.83151 2.63765 2.69918 2.84720 2.06660 2.63840 2.06239 2.69803 2.86974 2.06298 2.06674 1.90848 2.04879 2.03662 2.06169 2.18488 2.15176 2.03276 2.09866 2.07755 2.13076 2.07488 2.10301 2.07524 2.10493 2.09138 2.05432 2.13748 2.10508 2.07791 2.10020 2.17119 2.05033 2.06164 2.08046 2.09559 2.10714 2.10654 2.08332 2.09332 1.86041 1.85989 1.96974 1.84438 1.96033 1.96040 1.84331 1.87460 1.93232 1.87493 1.93286 1.99808 2.11937 1.94853 2.21529 -0.00070 -3.14078 0.00075 3.14145 0.00014 -3.13579 -0.00131 3.14121 3.13998 -0.00068 0.00099 -3.14058 -3.14028 0.00133 0.00030 -3.14098 3.14157 0.00028 -3.14003 0.00068 0.00070 3.14140 -0.00021 -3.14065 3.14137 0.00093 3.14073 0.00076 -0.00084 -3.14082 -0.00032 -3.14098 -3.14057 0.00195 -0.00006 3.14109 3.14017 -0.00186 -3.12538 -1.02164 1.05469 0.01755 2.12129 -2.08556 0.00007 -3.14109 3.14135 0.00020 -0.00040 3.14003 3.13549 -0.00726 2.07603 -2.16855 -0.04584 -1.06026 0.97834 3.10106 0.00022 -0.00001 0.00006 -0.00012 -0.00015 0.00068 0.00018 0.00006 -0.00007 0.00009 -0.00013 0.00003 -0.00002 -0.00004 0.00000 0.00000 -0.00001 -0.00005 -0.00008 -0.00001 0.00001 0.00003 0.00001 -0.00004 0.00006 0.00002 0.00000 -0.00002 -0.00004 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00006 -0.00001 -0.00005 -0.00004 -0.00002 0.00006 -0.00001 0.00002 -0.00001 0.00008 0.00001 -0.00010 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00010 0.00008 -0.00011 0.00007 -0.00006 -0.00006 0.00004 0.00006 0.00000 0.00007 0.00000 -0.00015 0.00000 -0.00004 0.00004 0.00004 -0.00005 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00005 -0.00005 0.00005 -0.00005 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00003 0.00002 0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00009 -0.00003 -0.00005 -0.00007 -0.00002 -0.00004 -0.00017 0.00018 -0.00028 -0.00061 -0.00044 -0.00057 -0.00041 -0.00019 0.00014 -0.00069 0.00029 -0.00025 -0.00026 0.00014 -0.00048 -0.00029 -0.00059 0.00027 0.00016 -0.00149 0.00004 -0.00028 0.00003 0.00040 -0.00072 0.00008 0.00023 -0.00024 -0.00002 0.00001 0.00019 -0.00020 0.00030 -0.00029 0.00000 -0.00007 -0.00031 0.00038 0.00011 -0.00012 0.00001 -0.00007 0.00055 -0.00048 -0.00005 0.00010 -0.00005 -0.00036 -0.00007 0.00045 0.00014 -0.00018 0.00004 -0.00017 0.00005 0.00013 -0.00079 -0.00029 -0.00047 0.00035 0.00050 0.00064 -0.00075 -0.00108 0.00082 -0.00129 0.00072 0.00133 0.00016 0.00033 -0.00036 -0.00189 0.00205 -0.00071 -0.00031 0.00060 -0.00419 0.00049 0.00008 0.00047 0.00006 -0.00014 -0.00019 -0.00012 -0.00016 -0.00009 -0.00008 -0.00011 -0.00010 -0.00046 -0.00014 -0.00008 0.00024 0.00003 -0.00104 0.00008 -0.00100 -0.00197 0.00226 -0.00201 0.00221 0.00012 -0.00022 -0.00124 -0.00157 -0.00014 0.00020 0.00123 0.00157 -0.01117 -0.01217 -0.01093 -0.01252 -0.01352 -0.01228 0.00013 -0.00022 0.00012 -0.00022 -0.00027 0.00081 0.00455 0.00563 0.03820 0.03823 0.03804 0.03372 0.03375 0.03356 -0.00117 -0.00034 0.00011 0.00182 0.00166 -0.00297 0.00006 0.00010 0.00003 0.00042 -0.00015 0.00019 0.00032 0.00016 0.00062 0.00035 0.00141 -0.00030 0.00003 0.00253 -0.00004 0.00031 -0.00013 -0.00070 0.00096 -0.00004 -0.00018 0.00113 0.00000 0.00004 -0.00011 0.00007 -0.00029 0.00041 -0.00011 -0.00003 0.00002 0.00001 -0.00033 0.00052 -0.00019 0.00030 -0.00070 0.00040 -0.00008 -0.00030 0.00038 0.00041 -0.00046 0.00003 -0.00013 0.00041 -0.00028 0.00033 -0.00038 0.00005 0.00145 0.00096 0.00046 -0.00071 -0.00095 -0.00107 0.00054 0.00218 -0.00186 0.00235 -0.00171 -0.00117 0.00067 0.00002 -0.00069 0.00018 -0.00020 0.00074 0.00033 -0.00059 0.00424 -0.00049 -0.00006 -0.00053 -0.00010 0.00007 0.00001 0.00011 0.00006 0.00012 0.00014 0.00007 0.00010 0.00050 0.00014 0.00010 -0.00026 0.00007 0.00085 0.00012 0.00091 0.00008 -0.00032 0.00002 -0.00038 -0.00011 0.00027 0.00124 0.00162 0.00012 -0.00024 -0.00125 -0.00161 0.01153 0.01306 0.01074 0.01288 0.01441 0.01209 -0.00012 0.00024 -0.00015 0.00021 0.00020 -0.00059 -0.00466 -0.00545 -0.03359 -0.03512 -0.03419 -0.02907 -0.03060 -0.02967 -0.00133 -0.00015 -0.00017 0.00121 0.00122 -0.00354 -0.00035 -0.00009 0.00016 -0.00026 0.00014 -0.00007 0.00006 0.00029 0.00015 0.00006 0.00083 -0.00003 0.00019 0.00104 0.00000 0.00003 -0.00009 -0.00030 0.00024 0.00004 0.00005 0.00089 -0.00001 0.00005 0.00008 -0.00013 0.00000 0.00012 -0.00012 -0.00010 -0.00028 0.00039 -0.00022 0.00040 -0.00018 0.00023 -0.00015 -0.00008 -0.00013 -0.00019 0.00032 0.00005 -0.00053 0.00048 0.00001 0.00023 -0.00024 0.00016 -0.00033 0.00017 0.00066 0.00067 -0.00001 -0.00036 -0.00045 -0.00043 -0.00020 0.00110 -0.00104 0.00106 -0.00100 0.00016 0.00078 0.00031 -0.00110 -0.00172 0.00186 0.00003 0.00001 0.00000 0.00005 0.00001 0.00002 -0.00006 -0.00004 -0.00008 -0.00017 -0.00001 -0.00010 0.00003 0.00006 -0.00004 -0.00001 0.00004 0.00000 0.00002 -0.00002 0.00011 -0.00019 0.00020 -0.00010 -0.00189 0.00193 -0.00199 0.00183 0.00001 0.00005 0.00001 0.00005 -0.00002 -0.00004 -0.00002 -0.00004 0.00036 0.00089 -0.00019 0.00036 0.00089 -0.00019 0.00000 0.00002 -0.00003 -0.00001 -0.00007 0.00023 -0.00012 0.00018 0.00461 0.00311 0.00385 0.00465 0.00315 0.00389 2.66422 2.68209 2.68252 2.69211 2.69201 2.62238 2.64122 1.87942 2.36943 2.61902 2.52992 2.74922 2.73872 2.70752 2.69759 2.64655 2.83233 2.63762 2.69937 2.84824 2.06659 2.63843 2.06229 2.69773 2.86998 2.06303 2.06678 1.90936 2.04878 2.03667 2.06177 2.18475 2.15176 2.03288 2.09855 2.07745 2.13047 2.07527 2.10279 2.07564 2.10475 2.09161 2.05417 2.13740 2.10495 2.07771 2.10052 2.17125 2.04980 2.06212 2.08047 2.09582 2.10690 2.10670 2.08299 2.09349 1.86107 1.86056 1.96973 1.84402 1.95988 1.95997 1.84310 1.87569 1.93128 1.87598 1.93186 1.99824 2.12015 1.94883 2.21419 -0.00242 -3.13891 0.00078 3.14147 0.00014 -3.13574 -0.00130 3.14123 3.13993 -0.00073 0.00092 -3.14076 -3.14028 0.00123 0.00033 -3.14092 3.14153 0.00028 -3.13999 0.00067 0.00072 3.14139 -0.00011 -3.14084 3.14157 0.00083 3.13885 0.00269 -0.00283 -3.13899 -0.00031 -3.14093 -3.14057 0.00200 -0.00009 3.14105 3.14015 -0.00190 -3.12502 -1.02076 1.05450 0.01791 2.12217 -2.08575 0.00007 -3.14106 3.14132 0.00018 -0.00047 3.14026 3.13537 -0.00708 2.08064 -2.16544 -0.04199 -1.05561 0.98149 3.10495 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000684 0.000078 0.008493 0.001586 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.166545e-04 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 1 2 3 4 5 6 7 7 8 9 9 10 10 10 11 12 12 13 13 13 14 15 15 16 16 17 18 19 19 19 20 20 20 21 26 21 11 16 11 12 15 14 17 21 14 18 19 22 18 23 17 20 24 25 1.4105 1.4194 1.4196 1.424 1.4239 1.3896 1.3979 0.9946 1.2538 1.3861 1.3387 1.4549 1.4492 1.4326 1.4274 1.4005 1.4984 1.3958 1.4283 1.5067 1.0936 1.3962 1.0914 1.4277 1.5186 1.0917 1.0937 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0007|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 A43 A44 21 11 11 11 12 9 9 10 10 10 17 14 14 18 11 11 13 10 10 18 9 9 17 12 12 16 13 13 15 1 1 1 2 2 3 4 4 4 5 5 6 7 7 8 7 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 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 26 16 12 15 15 10 14 14 17 21 21 18 19 19 13 22 22 18 23 23 17 20 20 16 24 24 15 25 25 2 3 13 3 13 13 5 6 16 6 16 16 8 12 12 109.3476 117.3871 116.6897 118.1261 125.1842 123.2868 116.4685 120.2446 119.0347 122.0835 118.8818 120.4936 118.9026 120.6038 119.8275 117.7038 122.4687 120.6122 119.0552 120.3326 124.4002 117.4754 118.1236 119.2014 120.0684 120.7301 120.696 119.3656 119.9384 106.5936 106.564 112.8579 105.6753 112.3186 112.3228 105.6137 107.4064 110.714 107.4254 110.7448 114.4815 121.4307 111.6424 126.9268 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D56 D57 26 26 16 16 11 11 12 12 15 15 11 11 15 15 11 11 12 12 9 9 10 10 10 10 21 21 10 10 17 17 18 18 19 19 14 14 19 19 14 14 14 18 18 18 10 10 23 23 9 9 20 20 9 9 9 17 17 7 7 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 16 21 21 11 11 16 16 11 11 11 11 12 12 12 12 15 15 15 15 14 14 14 14 17 17 17 17 21 21 21 21 14 14 14 14 18 18 18 18 19 19 19 19 19 19 18 18 18 18 17 17 17 17 20 20 20 20 20 8 12 10 14 17 20 9 14 9 14 17 21 17 21 18 23 18 23 13 22 13 22 16 24 16 24 7 8 7 8 11 22 11 22 15 25 15 25 1 2 3 1 2 3 13 25 13 25 12 24 12 24 4 5 6 4 5 -0.0401 -179.9534 0.0432 179.9919 0.0078 -179.6677 -0.0753 179.9778 179.9077 -0.0392 0.057 -179.9422 -179.9246 0.0762 0.0174 -179.9651 179.9988 0.0162 -179.9104 0.0387 0.04 179.9891 -0.0121 -179.9461 179.987 0.053 179.9508 0.0433 -0.0483 -179.9558 -0.0184 -179.965 -179.9416 0.1118 -0.0037 179.9712 179.9183 -0.1068 -179.071 -58.5359 60.4293 1.0058 121.5409 -119.4938 0.0038 -179.971 179.9861 0.0114 -0.0231 179.9105 179.6504 -0.416 118.9478 -124.249 -2.6263 -60.7486 56.0547 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 0 304.12431919999983 AuxInfo=1/0/N:18,15,14,17,13,10,12,11,16,21,19,20,1,2,3,4,5,6,9,7,8/E:(13,14,15)(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,19.2,21.1/rA:26FFFFFFOO1N2C3C3C3C3C3C3C3C3C3CCC3HHHHH/rB:;;;;;;;;;s9s10;s10;;s11s13;s10;s9;s12s16;s13s15;s1s2s3s13;s4s5s6s16;s7s8s12;s14;s15;s17;s18;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.112076 0.000000 2.112062 2.118492 0.000000 9.314164 8.309428 8.574931 0.000000 9.313896 8.575494 8.308816 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2.385900 2.437062 4.091320 4.858065 1.327083 2.784202 2.329956 2.418949 4.754955 3.621713 4.207569 0.000000 7.417938 7.041386 7.041217 2.994161 2.994239 3.732629 2.656798 3.633823 2.432914 2.438440 2.776953 1.378374 5.050020 4.211585 3.773330 1.434620 0.000000 2.824361 3.500211 3.500732 7.207644 7.207588 6.934257 5.723973 4.179893 4.192831 2.434694 2.808363 3.776369 1.429081 2.436229 1.372346 4.992524 4.871509 0.000000 1.341727 1.343696 1.343696 8.178122 8.178015 7.326620 7.984921 6.681410 4.892247 4.338352 3.807828 5.772553 1.507406 2.484949 3.808716 6.091522 6.517681 2.547620 0.000000 8.492326 7.577368 7.576755 1.343076 1.343078 1.335517 4.995091 6.171734 2.438412 4.304340 3.718214 3.802353 6.093497 4.843847 5.727255 1.520138 2.544428 6.468830 7.324435 0.000000 7.196730 7.439715 7.439986 5.319508 5.319567 6.191519 1.375431 1.208639 4.317061 2.536700 3.819940 1.489018 5.225214 5.018981 3.001066 3.791631 2.480639 4.372997 6.703209 5.024600 0.000000 4.053406 2.888110 2.887143 5.791835 5.791708 4.670488 6.970467 6.436306 2.595511 3.460929 2.176106 4.619347 2.173858 1.097431 3.924672 3.919704 4.807470 3.450336 2.728306 4.875250 5.963807 0.000000 4.849598 5.575789 5.576355 6.940229 6.940215 7.222777 4.019302 2.115869 4.640444 2.182260 3.446762 2.784609 3.435156 3.928059 1.100322 4.882988 4.151214 2.148924 4.695454 6.387651 2.656220 5.024980 0.000000 8.482969 8.128653 8.128514 2.874122 2.874302 4.072140 2.290153 3.914427 3.409890 3.445179 3.874335 2.160585 6.133546 5.308453 4.689603 2.203600 1.098239 5.872755 7.609068 2.749901 2.706737 5.875290 4.893894 0.000000 2.480179 3.734492 3.735336 8.269146 8.269105 8.027556 6.397410 4.582959 5.286732 3.425351 3.902468 4.669372 2.188971 3.419510 2.136985 6.067088 5.855278 1.094130 2.755895 7.553099 5.022409 4.350788 2.469037 6.812151 0.000000 9.128044 9.406813 9.407141 5.976662 5.976820 7.266212 0.999948 2.352863 5.936376 4.494009 5.689613 3.250094 7.207766 6.962058 4.937986 5.091268 3.656738 6.306815 8.681613 5.964385 1.983140 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3.0932 -9.8426 0.3726 0.4890 -66.5127 26.6821 -15.9576 -32.8933 79.0361 -5.2951 -5.9667 -2.5337 -4.7766 -2.5529 -6142.0867 -2349.6194 -245.5668 6.3981 85.8223 -192.1600 17.1450 80.9603 8.9712 -1225.4512 -1028.0403 -451.9894 7.0138 23.4826 24.7900 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 0 304.12431919999983 AuxInfo=1/0/N:18,15,14,17,13,10,12,11,16,21,19,20,1,2,3,4,5,6,9,7,8/E:(13,14,15)(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,19.2,21.1/rA:26FFFFFFOO1N2C3C3C3C3C3C3C3C3C3CCC3HHHHH/rB:;;;;;;;;;s9s10;s10;;s11s13;s10;s9;s12s16;s13s15;s1s2s3s13;s4s5s6s16;s7s8s12;s14;s15;s17;s18;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.268881 0.000000 2.268636 2.262476 0.000000 9.338089 8.266969 8.600578 0.000000 9.392452 8.628337 8.355756 2.268615 0.000000 8.584226 7.345688 7.359109 2.267694 2.267921 0.000000 8.616458 8.777685 8.771997 5.058305 4.989982 6.327400 0.000000 6.961747 7.583067 7.568593 6.509268 6.474035 7.338933 2.313816 0.000000 6.083201 5.200627 5.219035 3.418340 3.454944 2.713750 5.017753 5.242825 0.000000 5.078637 5.074136 5.072838 4.995494 5.002397 5.063670 3.759752 3.029803 2.500253 0.000000 4.873546 4.332722 4.343000 4.571632 4.602744 4.099376 4.860555 4.470691 1.386065 1.454860 0.000000 6.509501 6.469656 6.468748 4.302175 4.278892 4.885762 2.396680 2.464613 2.869745 1.449238 2.472034 0.000000 2.431213 2.430835 2.431090 6.940530 6.984536 6.262180 6.583599 5.351707 3.676305 2.854846 2.442894 4.301150 0.000000 3.715803 2.990374 3.005821 5.722726 5.770926 4.886166 6.184545 5.446655 2.392150 2.499240 1.427425 3.790769 1.395784 0.000000 4.178567 4.724160 4.713029 6.395710 6.406495 6.429260 4.447981 2.912577 3.771465 1.432602 2.476700 2.558371 2.454696 2.849353 0.000000 7.200450 6.457167 6.471950 2.421475 2.421875 2.446634 4.118574 4.896383 1.338702 2.800475 2.328172 2.439415 4.769303 3.611494 4.228349 0.000000 7.438451 7.052818 7.059297 2.997487 2.958762 3.745097 2.691336 3.679647 2.447495 2.455945 2.783420 1.400459 5.074894 4.210268 3.803439 1.427738 0.000000 2.782744 3.551494 3.537722 7.227765 7.255681 6.924695 5.837189 4.244027 4.214902 2.457384 2.830585 3.816486 1.428346 2.451882 1.396180 5.015615 4.909769 0.000000 1.410550 1.419381 1.419620 8.185259 8.239542 7.276628 8.082701 6.744124 4.890794 4.361518 3.817250 5.807434 1.506673 2.500223 3.833271 6.097769 6.537176 2.549793 0.000000 8.524465 7.552878 7.575277 1.423962 1.423902 1.389575 4.992799 6.201604 2.444210 4.319000 3.716467 3.814919 6.108074 4.834555 5.746652 1.518603 2.527573 6.490739 7.329713 0.000000 7.249929 7.537511 7.529722 5.306766 5.264557 6.220811 1.397858 1.253760 4.367041 2.579185 3.873420 1.498368 5.305461 5.074917 3.072164 3.808073 2.496692 4.467253 6.787047 5.022651 0.000000 4.121141 2.883331 2.913033 5.789422 5.850504 4.598680 7.024390 6.478374 2.568120 3.474553 2.164471 4.636057 2.187018 1.093595 3.942499 3.903235 4.797281 3.459591 2.739896 4.860582 6.010302 0.000000 4.807925 5.631071 5.615083 6.956806 6.955423 7.237401 4.130700 2.166170 4.670123 2.182216 3.466831 2.807164 3.445765 3.940709 1.091368 4.906668 4.190861 2.163202 4.711475 6.409374 2.742709 5.033861 0.000000 8.494723 8.132703 8.138242 2.878483 2.801796 4.099485 2.295368 3.950026 3.419327 3.452414 3.874304 2.164504 6.151943 5.300543 4.711877 2.196160 1.091683 5.905528 7.622395 2.731013 2.696273 5.858385 4.929729 0.000000 2.400342 3.794559 3.772601 8.288381 8.315887 8.016442 6.525382 4.657573 5.307971 3.448526 3.924139 4.713293 2.183660 3.434004 2.160913 6.091945 5.899550 1.093669 2.753238 7.576076 5.128739 4.358164 2.493163 6.852902 0.000000 9.161138 9.486346 9.477119 5.971136 5.899644 7.312247 0.994594 2.384782 5.981200 4.522885 5.730228 3.260775 7.270618 7.001415 4.989963 5.111919 3.684291 6.384001 8.748470 5.967580 1.965817 7.891648 4.473512 3.248809 6.951247 0.000000 0.4139304 0.1711431 0.1270160 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= 211 211 211 211 211 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 9316 NPrTT= 49911 LenC2= 7720 LenP2D= 25406. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 4.47D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 211 211 211 211 211 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1262.84107305242 -1262.95229103593 -0.111217983512 -1263.06664280369 -0.114351767760 -1262.03723097743 1.029411826262 -1263.05117258819 -1.013941610767 -1263.17575179530 -0.124579207110 -1263.17684749721 -0.001095701902 -1263.17712763741 -0.000280140202 -1263.17716582186 -0.000038184452 -1263.17718139557 -0.000015573715 -1263.17720265019 -0.000021254613 -1263.17720229014 0.000000360048 -1263.17720293829 -0.000000648149 -1263.17720299081 -0.000000052519 -1263.17720303913 -0.000000048317 -1263.17720304048 -0.000000001359 -1263.17720304062 -0.000000000137 -1263.17720304065 -0.000000000025 -1263.17720304064 0.000000000003 -1263.17720304 19 1.259364591968e+03 -6.346231167139e+03 2.138967307212e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063467. IVT= 166442 IEndB= 166442 NGot= 402653184 MDV= 106986538 LenX= 106986538 LenY= 106937697 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.68139205e-01 1.90805556e+00 -3.12208285e-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 25 26 9 9 9 9 9 9 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 0.038511367 0.060147357 -0.001767568 -0.001581017 -0.038960758 0.062484236 -0.005203923 -0.040323314 -0.061432753 -0.032275067 0.022487995 0.063519776 -0.035926353 0.021178520 -0.062002533 0.033892015 -0.056933801 -0.000395058 -0.029356217 0.002510148 0.000826343 0.053902998 0.046769739 -0.002055262 0.008686947 -0.009181156 -0.000147167 0.001812494 0.005550878 -0.000110391 0.002956291 -0.014498008 0.000058270 0.011663387 0.011094987 -0.000458311 0.013220146 0.011631438 -0.000505189 -0.016626356 -0.011078136 0.000595440 -0.012296884 0.018815689 0.000164649 -0.002046887 0.007101747 -0.000013486 -0.018757202 -0.015085412 0.000692077 0.017416368 -0.006088502 -0.000445959 -0.029783843 0.015026761 0.000707920 0.030840642 0.014407616 -0.001034839 -0.039584576 -0.033514715 0.001489175 -0.000796010 0.002378206 -0.000004850 0.000987503 -0.006121237 0.000052270 0.004615698 -0.000419329 -0.000125754 0.000942263 -0.001096194 -0.000012254 0.004786216 -0.005800519 -0.000078783 0.063519776 0.024133829 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1263.21502211043 -1263.21538055135 -0.000358440923 -1263.21537983823 0.000000713122 -1263.21538286994 -0.000003031713 -1263.21544876667 -0.000065896731 -1263.21544629997 0.000002466707 -1263.21544923550 -0.000002935534 -1263.21544920118 0.000000034324 -1263.21544925815 -0.000000056970 -1263.21544925978 -0.000000001636 -1263.21544925990 -0.000000000122 -1263.21544925990 0.000000000005 -1263.21544926 12 1.257799911833e+03 -6.298178353314e+03 2.116061026862e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063467. IVT= 166442 IEndB= 166442 NGot= 402653184 MDV= 106986538 LenX= 106986538 LenY= 106937697 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 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 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 V V V V V V V V V V V V V -24.323093 -24.321785 -24.316860 -24.316418 -24.315690 -24.315516 -18.847577 -18.807261 -14.059350 -10.170178 -10.170166 -10.082461 -10.008331 -9.997007 -9.991458 -9.982564 -9.978024 -9.973584 -9.961607 -9.961264 -9.951345 -1.205623 -1.203859 -1.131326 -1.129800 -1.122703 -1.122408 -1.056973 -0.975895 -0.931198 -0.835056 -0.804189 -0.766673 -0.735903 -0.697821 -0.668147 -0.659842 -0.615118 -0.608771 -0.581643 -0.554866 -0.550673 -0.531365 -0.530387 -0.529670 -0.526532 -0.509331 -0.487780 -0.471744 -0.458447 -0.449161 -0.445608 -0.441431 -0.422017 -0.418008 -0.404606 -0.403672 -0.402467 -0.401940 -0.392123 -0.382054 -0.379919 -0.376076 -0.373204 -0.372189 -0.368614 -0.359757 -0.357424 -0.357397 -0.351220 -0.351026 -0.327123 -0.313264 -0.285876 -0.276980 -0.262772 -0.257557 -0.159138 -0.113485 -0.096646 -0.054356 -0.017515 0.007572 0.015007 0.020302 0.029110 0.035444 0.044426 0.076741 0.077671 0.088915 0.100572 0.114995 0.119109 0.125936 0.139167 0.144593 0.155273 0.166014 0.178072 0.190779 0.198740 0.210803 0.218982 0.226569 0.235094 0.240351 0.246815 0.253433 0.255251 0.260115 0.269122 0.278526 0.290979 0.302260 0.303415 0.316170 0.319069 0.324291 0.335746 0.343291 0.349505 0.352494 0.360730 0.362915 0.380974 0.390347 0.397162 0.398729 0.414465 0.425268 0.438833 0.451061 0.460501 0.461364 0.471644 0.506330 0.515499 0.531111 0.565808 0.578569 0.592316 0.599651 0.616124 0.627841 0.636130 0.644314 0.672650 0.690467 0.723186 0.735142 0.741461 0.745728 0.757405 0.761440 0.765419 0.774239 0.786973 0.803729 0.825414 0.848186 0.863350 0.871123 0.875709 0.904496 0.927584 0.938724 0.941766 0.947276 0.950954 0.986254 0.997014 1.004311 1.010862 1.029510 1.042566 1.070148 1.073245 1.075136 1.079245 1.099362 1.134362 1.159261 1.170091 1.191980 1.200735 1.272098 1.354654 1.391916 1.401020 1.437605 1.572141 1.709192 1.744928 1.752841 1.849307 1.868397 2.176667 2.189062 22.170810 22.346203 22.376927 22.436273 22.463882 22.525568 22.547583 22.575655 22.650728 22.694629 22.705751 22.739932 31.498972 41.425750 41.509009 52.878925 52.882799 52.921316 52.927682 53.047412 53.051180 37.166532 37.166065 37.167048 37.167093 37.166904 37.166964 29.115938 29.116753 22.044964 15.964089 15.964892 15.956357 15.952807 15.952895 15.953494 15.953128 15.953141 15.952336 15.952563 15.954081 15.953344 3.295777 3.295699 3.861700 3.867032 3.879947 3.880113 2.506785 2.849446 1.852229 1.604569 1.698509 1.841870 1.734765 2.012542 2.153651 1.985738 2.214300 2.137841 1.813828 2.039852 1.925583 2.691716 2.554834 2.716392 2.483763 1.499502 1.942156 1.990198 1.788821 1.909016 1.372883 1.510947 1.554050 1.460916 3.078823 2.954713 3.045414 3.095387 2.139811 2.644627 2.380883 3.045378 3.196574 3.207046 2.684532 2.166819 3.510167 3.506087 2.579576 1.940504 1.487151 2.313461 1.424661 2.377121 1.356656 2.096209 1.815955 1.713064 1.886021 1.976518 2.208662 1.638693 3.260811 3.404699 4.028472 3.938534 2.879912 2.919476 1.605504 2.112810 2.297171 1.754427 1.756746 1.688833 1.913597 1.791968 1.916022 2.537045 1.759802 1.269326 1.721523 1.253862 1.500557 2.158376 1.424068 2.241360 1.710981 1.329997 1.364111 1.636005 1.532201 1.844411 2.048979 1.423185 2.167590 2.099994 1.520127 2.250134 1.690952 1.543641 1.559081 2.616232 2.187290 2.285110 1.456150 1.762512 1.798959 1.544109 2.811485 2.518150 1.649832 2.454336 1.675589 2.247492 2.148824 1.629876 3.126467 2.642987 2.519077 3.175511 2.965510 2.475426 2.503754 2.754571 2.393755 2.279106 2.203108 2.515252 2.563310 2.715611 2.916730 2.834668 3.329727 2.918680 2.596992 3.096822 2.793755 2.903233 2.742861 2.784300 3.331900 2.891121 3.305999 2.888065 2.749450 3.045803 3.449573 3.377592 3.090940 2.965950 2.982435 2.989661 3.115324 3.063243 3.059909 3.430178 3.166902 3.421467 3.158989 3.115847 3.371339 3.221894 3.219340 3.324806 3.229955 2.869144 3.032938 3.136353 3.257547 3.781073 4.748655 5.161113 6.291845 6.300174 6.354967 6.382495 6.469072 6.461190 57.408710 57.397580 57.399544 57.403460 57.399584 57.400760 57.403639 57.405589 57.402863 57.401157 57.392972 57.380972 80.068256 105.853044 105.840750 135.443679 135.443238 135.437206 135.436302 135.431984 135.431839 1.257799911833D+03 PT2172.200S 2017-10-17T11:18:41.000+02:00 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 F F F F F F O O N C C C C C C C C C C C C H H H H H -0.135671 -0.134763 -0.134768 -0.133555 -0.133563 -0.112007 -0.439221 -0.217859 0.018551 0.312791 -0.085775 0.196898 0.285509 -0.425369 -0.332507 -0.039189 -0.341506 -0.407446 0.248760 0.283423 0.142833 0.301442 0.306523 0.304842 0.272544 0.399081 0.00000 -24.31552 -18.84758 -18.80726 -14.05935 -10.17018 -10.17017 -10.08246 -10.00833 -9.99701 -9.99146 -9.98256 -9.97802 -9.97358 -9.96161 -9.96126 -9.95135 -1.20562 -1.20386 -1.13133 -1.12980 -1.12270 -1.12241 -1.05697 -0.97590 -0.93120 -0.83506 -0.80419 -0.76667 -0.73590 -0.69782 -0.66815 -0.65984 -0.61512 -0.60877 -0.58164 -0.55487 -0.55067 -0.53136 -0.53039 -0.52967 -0.52653 -0.50933 -0.48778 -0.47174 -0.45845 -0.44916 -0.44561 -0.44143 -0.42202 -0.41801 -0.40461 -0.40367 -0.40247 -0.40194 -0.39212 -0.38205 -0.37992 -0.37608 -0.37320 -0.37219 -0.36861 -0.35976 -0.35742 -0.35740 -0.35122 -0.35103 -0.32712 -0.31326 -0.28588 -0.27698 -0.26277 -0.25756 -0.15914 -0.11349 -0.09665 -0.05436 -0.01751 0.00757 0.01501 0.02030 0.02911 0.03544 0.04443 0.07674 0.07767 0.08891 0.10057 0.11499 0.11911 0.12594 0.13917 0.14459 0.15527 0.16601 0.17807 0.19078 0.19874 0.21080 0.21898 0.22657 0.23509 0.24035 0.24682 0.25343 0.25525 0.26011 0.26912 0.27853 0.29098 0.30226 0.30341 0.31617 0.31907 0.32429 0.33575 0.34329 0.34950 0.35249 0.36073 0.36292 0.38097 0.39035 0.39716 0.39873 0.41446 0.42527 0.43883 0.45106 0.46050 0.46136 0.47164 0.50633 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13102 0.86123 1.03119 0.90967 1.23397 1.27114 1.40636 0.39198 0.42096 0.50127 1.13104 0.86123 1.03128 0.91525 1.40689 1.29174 1.20702 0.49554 0.43081 0.38724 1.13104 0.86123 1.03133 0.91518 1.41065 1.29494 1.19988 0.49764 0.43282 0.38324 1.13104 0.86124 1.03127 0.91470 1.31573 1.40515 1.18366 0.44153 0.50303 0.37492 1.13104 0.86124 1.03117 0.91440 1.27938 1.40248 1.22315 0.42035 0.50135 0.39782 1.13103 0.86120 1.03432 0.90617 1.40248 1.10270 1.40593 0.47712 0.31007 0.49303 1.13234 0.85939 0.95221 0.89239 1.08124 1.10260 1.26609 0.30793 0.32424 0.51235 1.13254 0.85913 0.97598 0.86830 1.19625 1.16425 1.01204 0.35637 0.30115 0.37628 1.15980 0.83019 0.89310 0.77765 0.93644 1.17203 0.80141 -0.10364 0.25998 0.26009 1.17436 0.81373 0.75461 0.48094 0.92261 0.91516 0.76243 -0.15300 -0.19648 0.20476 1.17435 0.81376 0.76314 0.41311 0.90191 0.89595 0.78929 -0.00256 0.11274 0.21988 1.17434 0.81385 0.75409 0.45672 0.93191 0.89031 0.78152 -0.16260 -0.07460 0.23037 1.17430 0.81403 0.75701 0.41178 0.88195 0.92947 0.81619 -0.11554 -0.22272 0.23772 1.17438 0.81387 0.75523 0.59849 0.91101 0.96952 0.73069 0.07536 0.18571 0.19387 1.17436 0.81395 0.75262 0.59292 0.90334 0.97739 0.73929 -0.00060 0.17215 0.21875 1.17430 0.81404 0.76680 0.36884 0.87608 0.91420 0.81271 -0.07538 0.09458 0.22948 1.17437 0.81387 0.75536 0.59773 0.97873 0.91308 0.72265 0.19306 -0.00695 0.19645 1.17439 0.81397 0.75300 0.59723 0.96252 0.91342 0.73152 0.14332 0.08013 0.22268 1.17487 0.81368 0.81230 0.36634 0.86658 0.72680 0.69225 0.10753 0.10441 0.07633 1.17486 0.81367 0.81150 0.36100 0.82058 0.77645 0.68938 0.09250 0.10266 0.06642 1.17462 0.81380 0.80327 0.24629 0.79176 0.92147 0.72996 0.06840 0.14602 0.16838 0.50638 0.18910 0.50501 0.18485 0.50405 0.18834 0.50982 0.21570 0.46804 0.13169 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 F F F F F F O O N C C C C C C C C C C C C H H H H H -0.158785 -0.158034 -0.157962 -0.162267 -0.162375 -0.124046 -0.430800 -0.242316 0.012940 0.320884 -0.081565 0.204084 0.315810 -0.408137 -0.344176 0.024362 -0.338357 -0.392184 0.258902 0.290969 0.136032 0.304523 0.310132 0.307609 0.274486 0.400273 0.00000 -5.38193634e-01 1.86069305e+00 -1.36687626e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3680 4.7294 -0.0347 4.9234 -130.7329 -116.5338 -119.2523 -9.4144 0.4794 0.4988 -8.5599 5.6392 2.9207 -9.4144 0.4794 0.4988 -62.6859 22.4570 -16.4863 -35.5324 80.3685 -5.7393 -5.7369 -2.4750 -4.9147 -2.6296 -6209.3413 -2402.0036 -266.0022 26.4987 85.3349 -165.9326 18.5398 82.2699 11.8294 -1232.3055 -1046.4331 -463.8172 7.8006 23.7005 31.3936 0 -1263.2154493 7.499E-9 1.544E-4 -6.3640867,4.1925903,2.1714964,-6.9993579,0.3564307,0.370815 C01 [X(C12H5F6N1O2)] -0.5381936 1.860693 -0.0136688 @ 0.000110190 0.000206348 0.000004244 -0.000058599 0.000001434 0.000003691 -0.000031455 -0.000005761 -0.000077958 0.000112095 -0.000043978 -0.000065327 0.000093507 0.000006403 0.000117429 0.000255994 -0.000640279 -0.000064130 -0.000175282 -0.000051579 0.000057979 -0.000059829 -0.000042783 0.000074330 -0.000204686 -0.000053476 0.000075844 0.000025451 0.000061615 0.000001628 0.000070315 0.000038256 -0.000005421 0.000015981 -0.000020203 0.000061091 -0.000117173 0.000100760 0.000023869 0.000108742 -0.000008955 0.000012569 -0.000078467 -0.000018986 0.000006198 0.000322910 -0.000001804 -0.000073879 -0.000077239 -0.000059915 -0.000016981 0.000083637 -0.000095295 -0.000035478 -0.000033314 -0.000191216 0.000059889 -0.000565087 0.000714815 0.000045972 0.000245504 0.000022231 -0.000194728 -0.000034754 -0.000012613 0.000006630 0.000008878 0.000012747 -0.000001606 -0.000014113 0.000012908 -0.000024480 -0.000000353 0.000009955 0.000005257 -0.000002853 0.000059373 0.000003368 304.12431919999983 AuxInfo=1/0/N:18,15,14,17,13,10,12,11,16,21,19,20,1,2,3,4,5,6,9,7,8/E:(13,14,15)(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,19.2,21.1/rA:26FFFFFFOO1N2C3C3C3C3C3C3C3C3C3CCC3HHHHH/rB:;;;;;;;;;s9s10;s10;;s11s13;s10;s9;s12s16;s13s15;s1s2s3s13;s4s5s6s16;s7s8s12;s14;s15;s17;s18;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000182258 EM64L-G09RevD.01 17-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C12H5F6NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 304.12431919999983 0 1 AuxInfo=1/0/N:18,15,14,17,13,10,12,11,16,21,19,20,1,2,3,4,5,6,9,7,8/E:(13,14,15)(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,19.2,21.1/rA:26FFFFFFOO1N2C3C3C3C3C3C3C3C3C3CCC3HHHHH/rB:;;;;;;;;;s9s10;s10;;s11s13;s10;s9;s12s16;s13s15;s1s2s3s13;s4s5s6s16;s7s8s12;s14;s15;s17;s18;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24266.inp" -scrdir="/scratch/" chk=000182258-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000182258 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 19 19 19 19 19 19 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 1 1 1 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000707 0.000156 0.063325 0.016429 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.098026e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1661.1019165915 220 524 220 77 77 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 26 26 26 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 0 304.12431919999983 AuxInfo=1/0/N:18,15,14,17,13,10,12,11,16,21,19,20,1,2,3,4,5,6,9,7,8/E:(13,14,15)(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,19.2,21.1/rA:26FFFFFFOO1N2C3C3C3C3C3C3C3C3C3CCC3HHHHH/rB:;;;;;;;;;s9s10;s10;;s11s13;s10;s9;s12s16;s13s15;s1s2s3s13;s4s5s6s16;s7s8s12;s14;s15;s17;s18;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.268881 0.000000 2.268636 2.262476 0.000000 9.338089 8.266969 8.600578 0.000000 9.392453 8.628337 8.355757 2.268616 0.000000 8.584227 7.345688 7.359110 2.267694 2.267921 0.000000 8.616458 8.777685 8.771997 5.058304 4.989981 6.327399 0.000000 6.961747 7.583067 7.568593 6.509268 6.474035 7.338933 2.313817 0.000000 6.083201 5.200626 5.219035 3.418341 3.454945 2.713750 5.017753 5.242825 0.000000 5.078636 5.074135 5.072838 4.995495 5.002398 5.063671 3.759752 3.029803 2.500253 0.000000 4.873546 4.332722 4.343000 4.571632 4.602744 4.099377 4.860554 4.470690 1.386065 1.454860 0.000000 6.509500 6.469656 6.468748 4.302175 4.278893 4.885762 2.396681 2.464613 2.869745 1.449238 2.472034 0.000000 2.431213 2.430835 2.431090 6.940530 6.984536 6.262180 6.583599 5.351707 3.676305 2.854846 2.442895 4.301150 0.000000 3.715802 2.990374 3.005821 5.722726 5.770927 4.886166 6.184545 5.446654 2.392150 2.499239 1.427425 3.790769 1.395784 0.000000 4.178567 4.724160 4.713029 6.395710 6.406495 6.429260 4.447982 2.912577 3.771465 1.432602 2.476700 2.558371 2.454695 2.849353 0.000000 7.200450 6.457166 6.471950 2.421476 2.421875 2.446634 4.118573 4.896383 1.338702 2.800475 2.328172 2.439415 4.769303 3.611494 4.228349 0.000000 7.438452 7.052818 7.059297 2.997486 2.958762 3.745097 2.691336 3.679647 2.447496 2.455946 2.783420 1.400460 5.074894 4.210268 3.803440 1.427737 0.000000 2.782744 3.551493 3.537722 7.227766 7.255682 6.924696 5.837190 4.244027 4.214902 2.457384 2.830585 3.816487 1.428346 2.451881 1.396180 5.015615 4.909770 0.000000 1.410550 1.419381 1.419620 8.185259 8.239542 7.276628 8.082701 6.744124 4.890794 4.361518 3.817250 5.807434 1.506673 2.500223 3.833271 6.097768 6.537176 2.549793 0.000000 8.524465 7.552877 7.575276 1.423963 1.423903 1.389574 4.992799 6.201604 2.444210 4.319000 3.716467 3.814919 6.108074 4.834555 5.746652 1.518603 2.527573 6.490739 7.329712 0.000000 7.249929 7.537510 7.529722 5.306766 5.264557 6.220811 1.397858 1.253760 4.367041 2.579185 3.873420 1.498368 5.305460 5.074917 3.072164 3.808072 2.496692 4.467253 6.787047 5.022651 0.000000 4.121141 2.883331 2.913033 5.789422 5.850505 4.598680 7.024389 6.478373 2.568120 3.474553 2.164472 4.636057 2.187018 1.093595 3.942499 3.903235 4.797281 3.459590 2.739896 4.860582 6.010302 0.000000 4.807925 5.631071 5.615083 6.956806 6.955423 7.237402 4.130701 2.166170 4.670123 2.182215 3.466831 2.807164 3.445765 3.940709 1.091368 4.906668 4.190862 2.163203 4.711476 6.409374 2.742709 5.033861 0.000000 8.494723 8.132703 8.138242 2.878483 2.801796 4.099486 2.295367 3.950026 3.419328 3.452414 3.874304 2.164504 6.151943 5.300544 4.711877 2.196160 1.091683 5.905528 7.622396 2.731014 2.696272 5.858386 4.929729 0.000000 2.400341 3.794559 3.772601 8.288381 8.315887 8.016442 6.525382 4.657574 5.307970 3.448526 3.924139 4.713293 2.183659 3.434003 2.160913 6.091944 5.899550 1.093669 2.753238 7.576076 5.128739 4.358164 2.493163 6.852902 0.000000 9.161138 9.486345 9.477119 5.971135 5.899644 7.312246 0.994594 2.384782 5.981200 4.522885 5.730227 3.260774 7.270618 7.001415 4.989963 5.111918 3.684290 6.384001 8.748469 5.967580 1.965816 7.891647 4.473512 3.248809 6.951247 0.000000 C12H5F6NO2 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 0 304.12431919999983 AuxInfo=1/0/N:18,15,14,17,13,10,12,11,16,21,19,20,1,2,3,4,5,6,9,7,8/E:(13,14,15)(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,19.2,21.1/rA:26FFFFFFOO1N2C3C3C3C3C3C3C3C3C3CCC3HHHHH/rB:;;;;;;;;;s9s10;s10;;s11s13;s10;s9;s12s16;s13s15;s1s2s3s13;s4s5s6s16;s7s8s12;s14;s15;s17;s18;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4139304 0.1711431 0.1270160 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= 9316 NPrTT= 49911 LenC2= 7720 LenP2D= 25406. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 4.47D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 211 211 211 211 211 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1262.85337835560 -1262.96390619896 -0.110527843365 -1263.07484731777 -0.110941118807 -1261.87645377308 1.198393544685 -1263.07166574480 -1.195211971713 -1263.21279289464 -0.141127149847 -1263.21469658113 -0.001903686482 -1263.21526931641 -0.000572735288 -1263.21535923366 -0.000089917243 -1263.21539102799 -0.000031794337 -1263.21546535161 -0.000074323612 -1263.21546285598 0.000002495625 -1263.21546584001 -0.000002984029 -1263.21546583559 0.000000004417 -1263.21546589910 -0.000000063511 -1263.21546590349 -0.000000004385 -1263.21546590384 -0.000000000357 -1263.21546590385 -0.000000000008 -1263.21546590390 -0.000000000052 -1263.21546590 19 1.257799776717e+03 -6.298177888077e+03 2.116060728864e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063823. IVT= 166798 IEndB= 166798 NGot= 402653184 MDV= 106986182 LenX= 106986182 LenY= 106937341 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= 24310 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300905117. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.36D-14 1.23D-09 XBig12= 6.04D+02 1.54D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.36D-14 1.23D-09 XBig12= 1.99D+02 2.43D+00. 78 vectors produced by pass 2 Test12= 1.36D-14 1.23D-09 XBig12= 8.01D-01 1.30D-01. 78 vectors produced by pass 3 Test12= 1.36D-14 1.23D-09 XBig12= 1.32D-03 4.05D-03. 76 vectors produced by pass 4 Test12= 1.36D-14 1.23D-09 XBig12= 4.85D-07 7.34D-05. 23 vectors produced by pass 5 Test12= 1.36D-14 1.23D-09 XBig12= 1.08D-10 1.14D-06. 3 vectors produced by pass 6 Test12= 1.36D-14 1.23D-09 XBig12= 1.87D-14 1.26D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 414 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 221.137 -1.702 165.413 0.054 0.103 69.611 454.342 22.291 360.635 0.251 0.420 116.256 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1666.700S 2017-10-17T11:25:46.000+02:00 -24.32309 -24.32179 -24.31686 -24.31641 -24.31569 -24.31552 -18.84758 -18.80726 -14.05936 -10.17018 -10.17017 -10.08246 -10.00834 -9.99702 -9.99146 -9.98257 -9.97802 -9.97359 -9.96161 -9.96127 -9.95135 -1.20562 -1.20386 -1.13133 -1.12980 -1.12270 -1.12241 -1.05697 -0.97590 -0.93120 -0.83506 -0.80419 -0.76668 -0.73590 -0.69782 -0.66815 -0.65984 -0.61512 -0.60877 -0.58164 -0.55487 -0.55068 -0.53136 -0.53039 -0.52967 -0.52653 -0.50933 -0.48778 -0.47175 -0.45845 -0.44916 -0.44561 -0.44143 -0.42202 -0.41801 -0.40461 -0.40367 -0.40247 -0.40194 -0.39213 -0.38205 -0.37992 -0.37608 -0.37320 -0.37219 -0.36862 -0.35976 -0.35742 -0.35740 -0.35122 -0.35103 -0.32712 -0.31326 -0.28588 -0.27698 -0.26277 -0.25756 -0.15914 -0.11349 -0.09665 -0.05436 -0.01752 0.00757 0.01501 0.02030 0.02911 0.03544 0.04442 0.07674 0.07767 0.08890 0.10057 0.11499 0.11910 0.12594 0.13914 0.14459 0.15526 0.16601 0.17806 0.19077 0.19873 0.21075 0.21896 0.22657 0.23508 0.24035 0.24680 0.25344 0.25521 0.26011 0.26909 0.27851 0.29097 0.30225 0.30342 0.31615 0.31904 0.32430 0.33573 0.34327 0.34946 0.35249 0.36073 0.36291 0.38097 0.39032 0.39716 0.39872 0.41447 0.42527 0.43884 0.45105 0.46050 0.46137 0.47164 0.50634 0.51550 0.53112 0.56581 0.57857 0.59232 0.59965 0.61612 0.62784 0.63614 0.64431 0.67266 0.69046 0.72319 0.73515 0.74145 0.74573 0.75741 0.76143 0.76541 0.77424 0.78696 0.80373 0.82542 0.84818 0.86334 0.87112 0.87571 0.90448 0.92757 0.93872 0.94176 0.94727 0.95094 0.98623 0.99699 1.00429 1.01084 1.02950 1.04255 1.07015 1.07324 1.07513 1.07925 1.09935 1.13435 1.15924 1.17010 1.19197 1.20073 1.27209 1.35464 1.39192 1.40101 1.43760 1.57214 1.70920 1.74493 1.75285 1.84930 1.86839 2.17666 2.18906 22.17081 22.34620 22.37692 22.43627 22.46388 22.52556 22.54758 22.57565 22.65072 22.69462 22.70575 22.73993 31.49897 41.42575 41.50901 52.87893 52.88280 52.92131 52.92768 53.04741 53.05118 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 F F F F F F O O N C C C C C C C C C C C C H H H H H -0.158798 -0.158037 -0.157964 -0.162271 -0.162376 -0.124046 -0.430797 -0.242308 0.013057 0.320666 -0.081647 0.204196 0.315771 -0.408133 -0.344049 0.024137 -0.338325 -0.392029 0.258908 0.291023 0.136034 0.304496 0.310118 0.307625 0.274473 0.400276 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 18 19 20 21 F F F F F F O O N C C C C C C C C C C C C -0.158798 -0.158037 -0.157964 -0.162271 -0.162376 -0.124046 -0.030521 -0.242308 0.013057 0.320666 -0.081647 0.204196 0.315771 -0.103636 -0.033931 0.024137 -0.030701 -0.117556 0.258908 0.291023 0.136034 0.00000 -6.16663452e-01 1.83610692e+00 -5.01350107e-03 2.21136629e+02 -1.70197035e+00 1.65413383e+02 5.39407212e-02 1.02995102e-01 6.96114938e+01 -21.9722 -19.3663 -3.7904 -0.7837 -0.0011 -0.0010 -0.0004 5.8052 37.7571 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 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 -21.9207 -19.2397 37.7530 58.2975 76.8392 91.3934 119.6437 131.0295 190.3662 194.2958 216.2625 236.8887 272.9756 302.9969 333.3678 340.8246 343.8309 381.7578 398.5070 421.9293 457.0692 464.3623 506.0880 508.9982 510.9613 561.4592 571.0581 595.1915 608.3095 613.0736 638.1200 658.9907 676.1643 692.5914 728.8613 739.0081 797.4831 851.3991 870.8678 885.8264 924.3430 945.1133 960.9081 982.0111 995.6172 1011.5633 1013.9960 1049.3761 1051.6824 1075.6141 1085.1293 1160.0719 1201.2579 1228.3266 1255.0432 1285.7841 1302.7606 1346.9609 1354.5958 1384.8431 1427.7563 1440.1141 1515.8889 1546.6329 1579.3483 1630.3612 1640.6615 3170.7079 3175.7713 3192.9030 3194.1234 3535.1585 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