Gaussian 09 GINC-KIMIK2028 CBGUSER 000067834 EM64L-G09RevD.01 1-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 236.07681279999986 0 1 AuxInfo=1/0/N:15,16,13,14,11,12,9,10,1,2,3,4,7,8,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14)(15,16)/CRV:5.3,6.3,13.1,14.1/rA:26FFFFOOO1O1CCC3C3CCCCHHHHHHHHHH/rB:;;;;;;;s1s2;s3s4s9;s5s7s9;s6s8s10;s5;s6;s13;s14;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11210.inp" -scrdir="/scratch/" chk=000067834.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000067834 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 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 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 1 1 1 0 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 (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 1 2 3 4 5 5 6 6 7 8 9 9 10 13 13 13 14 14 14 15 15 15 16 16 16 9 9 10 10 11 13 12 14 11 12 10 11 12 15 17 18 16 19 20 21 22 23 24 25 26 1.361 1.3632 1.361 1.3632 1.3629 1.4308 1.363 1.4308 1.2244 1.2244 1.5211 1.508 1.5079 1.5139 1.0955 1.0957 1.5139 1.0954 1.0957 1.0936 1.095 1.0947 1.0936 1.095 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 1 1 1 2 2 10 3 3 3 4 4 9 5 5 7 6 6 8 5 5 5 15 15 17 6 6 6 16 16 19 13 13 13 21 21 22 14 14 14 24 24 25 5 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 13 14 2 10 11 10 11 11 4 9 12 9 12 12 7 9 9 8 10 10 15 17 18 17 18 18 16 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 115.5328 115.5332 105.7914 109.1424 111.7992 107.9116 109.7363 112.1903 105.7968 109.1429 111.8141 107.9045 109.7278 112.1849 126.1564 110.2252 123.6039 126.1549 110.2256 123.6041 109.011 109.5187 109.435 109.8181 109.7022 109.3418 109.0069 109.5186 109.4378 109.8262 109.7033 109.3341 110.9366 110.5969 110.6645 108.857 108.811 106.8603 110.9362 110.5989 110.6641 108.8587 108.8101 106.8582 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 11 11 11 14 14 12 12 12 1 1 1 2 2 2 11 11 11 1 1 2 2 10 10 3 3 4 4 9 9 5 5 5 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 5 5 5 5 5 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 11 11 13 13 13 12 12 14 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 7 9 15 17 18 8 10 16 19 20 3 4 12 3 4 12 3 4 12 5 7 5 7 5 7 6 8 6 8 6 8 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 -0.0057 178.6414 -179.995 -59.8232 60.0252 0.0062 178.6148 179.9982 -59.8228 60.0178 171.0205 56.5029 -64.4838 56.5058 -58.0119 -178.9985 -64.4996 -179.0172 59.9962 34.3112 -147.0003 151.3682 -29.9433 -88.6836 90.0049 34.3468 -147.0021 151.4141 -29.9347 -88.6557 89.9954 -179.8812 -58.9859 59.2363 60.1319 -178.9728 -60.7506 -60.0665 60.8287 179.0509 -179.884 -58.9855 59.2351 60.1268 -178.9748 -60.7542 -60.0678 60.8307 179.0513 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 128 156 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= 6786 NPrTT= 35346 LenC2= 6260 LenP2D= 20830. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 2.10D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00278 0.00580 0.00582 0.00661 0.00818 0.01185 0.01284 0.02169 0.02181 0.03195 0.04272 0.04996 0.05469 0.05494 0.05513 0.05654 0.05695 0.05835 0.05836 0.06003 0.06308 0.08010 0.09257 0.10971 0.11402 0.13558 0.13572 0.14953 0.15081 0.15983 0.16000 0.16000 0.16001 0.16029 0.16306 0.19896 0.20366 0.20960 0.21929 0.22653 0.23186 0.25000 0.25000 0.25000 0.25151 0.25316 0.26732 0.30597 0.30804 0.30959 0.31699 0.32743 0.33927 0.34162 0.34190 0.34198 0.34242 0.34253 0.34277 0.34401 0.34463 0.34726 0.37055 0.38623 0.40875 0.48049 0.52335 0.52359 0.52775 0.53410 0.93378 0.93463 RFO step: Lambda=-5.68867419D-07. 1 2 3 0.00248811 0.00000310 0.00000000 0.00000208 0.00000023 0.00000023 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 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 2.69129 2.67151 2.69127 2.67148 2.59814 2.84385 2.59814 2.84385 2.34793 2.34792 2.96657 2.94222 2.94228 2.87737 2.08785 2.08682 2.87737 2.08785 2.08682 2.08811 2.08383 2.08566 2.08811 2.08383 2.08566 2.02195 2.02194 1.87183 1.87605 1.93051 1.88761 1.88668 2.00642 1.87179 1.87611 1.93050 1.88755 1.88664 2.00650 2.21059 1.91298 2.15959 2.21055 1.91304 2.15959 1.86255 1.87875 1.87712 1.97588 1.96961 1.89509 1.86256 1.87879 1.87709 1.97588 1.96961 1.89508 1.91124 1.93778 1.94016 1.89124 1.89003 1.89208 1.91124 1.93777 1.94017 1.89124 1.89003 1.89209 -0.01244 3.13586 -3.12945 -1.00320 1.03581 -0.00897 3.13257 -3.12953 -1.00326 1.03574 3.13651 1.12074 -0.98893 1.12070 -0.89507 -3.00473 -0.98901 -3.00478 1.16874 0.63995 -2.49518 2.68445 -0.45068 -1.48852 1.65954 0.64359 -2.49806 2.68801 -0.45363 -1.48501 1.65653 -3.13080 -1.04312 1.06472 1.08875 -3.10676 -0.99892 -1.07272 1.01496 3.12280 -3.13074 -1.04307 1.06477 1.08876 -3.10675 -0.99891 -1.07269 1.01499 3.12282 -0.00005 0.00002 -0.00001 0.00006 -0.00005 -0.00006 -0.00006 -0.00007 -0.00010 -0.00009 0.00004 0.00001 -0.00007 -0.00002 0.00001 0.00001 -0.00003 0.00001 0.00001 -0.00001 -0.00002 -0.00003 -0.00001 -0.00002 -0.00003 -0.00004 -0.00002 -0.00001 -0.00001 -0.00004 -0.00004 -0.00004 0.00013 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00005 0.00000 0.00001 0.00000 0.00005 -0.00007 0.00002 0.00000 0.00000 -0.00002 0.00002 0.00002 -0.00003 0.00000 -0.00001 -0.00001 0.00003 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00008 -0.00008 -0.00001 0.00001 -0.00002 -0.00006 0.00005 -0.00001 0.00002 -0.00002 -0.00005 -0.00002 -0.00003 -0.00001 0.00002 0.00001 -0.00001 0.00002 0.00001 0.00010 -0.00005 0.00004 -0.00011 0.00004 -0.00011 -0.00005 0.00006 -0.00008 0.00003 -0.00007 0.00004 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00036 0.00035 -0.00034 0.00037 0.00009 0.00008 0.00009 0.00008 -0.00004 -0.00004 0.00002 0.00005 -0.00001 -0.00006 0.00003 0.00000 -0.00006 0.00003 0.00000 0.00005 -0.00002 -0.00002 0.00005 -0.00002 -0.00002 0.00001 0.00002 -0.00008 0.00014 0.00005 -0.00033 -0.00014 0.00033 -0.00005 0.00010 0.00005 -0.00028 -0.00008 0.00024 -0.00011 -0.00003 0.00015 -0.00006 -0.00011 0.00017 0.00007 0.00002 0.00003 -0.00004 0.00001 -0.00008 0.00007 -0.00002 0.00005 -0.00003 0.00001 -0.00007 0.00006 -0.00002 -0.00004 -0.00001 -0.00002 0.00004 0.00006 -0.00001 -0.00005 -0.00001 -0.00002 0.00004 0.00225 -0.00192 -0.00121 -0.00120 -0.00127 -0.00107 0.00125 -0.00119 -0.00119 -0.00126 -0.00189 -0.00174 -0.00159 -0.00169 -0.00155 -0.00139 -0.00149 -0.00134 -0.00119 0.00188 -0.00214 0.00173 -0.00229 0.00142 -0.00261 -0.00131 0.00093 -0.00139 0.00085 -0.00166 0.00058 -0.00015 -0.00014 -0.00013 -0.00020 -0.00019 -0.00019 -0.00007 -0.00006 -0.00006 -0.00020 -0.00018 -0.00018 -0.00021 -0.00019 -0.00019 -0.00010 -0.00008 -0.00007 0.00017 -0.00018 0.00017 -0.00017 -0.00013 -0.00026 -0.00013 -0.00026 -0.00004 -0.00005 0.00010 -0.00013 -0.00013 0.00002 0.00000 0.00002 0.00002 -0.00001 0.00002 -0.00006 -0.00003 -0.00004 -0.00006 -0.00003 -0.00004 -0.00008 -0.00008 -0.00013 -0.00001 0.00005 0.00018 0.00001 -0.00010 -0.00013 -0.00001 0.00005 0.00018 0.00001 -0.00010 0.00016 -0.00008 -0.00008 0.00017 -0.00009 -0.00008 -0.00002 -0.00004 -0.00007 0.00014 0.00014 -0.00016 -0.00002 -0.00004 -0.00006 0.00014 0.00014 -0.00016 -0.00016 0.00003 0.00004 -0.00003 -0.00005 0.00016 -0.00016 0.00003 0.00004 -0.00003 -0.00005 0.00016 -0.00014 -0.00047 0.00070 0.00082 0.00058 -0.00036 -0.00026 0.00070 0.00083 0.00059 0.00023 0.00029 0.00021 0.00029 0.00036 0.00028 0.00022 0.00028 0.00021 -0.00034 -0.00066 -0.00047 -0.00079 -0.00030 -0.00062 -0.00052 -0.00042 -0.00064 -0.00055 -0.00047 -0.00038 0.00008 -0.00005 0.00021 0.00006 -0.00006 0.00020 0.00006 -0.00006 0.00019 0.00008 -0.00005 0.00021 0.00007 -0.00006 0.00020 0.00006 -0.00006 0.00020 -0.00019 0.00018 -0.00017 0.00020 -0.00004 -0.00017 -0.00004 -0.00018 -0.00009 -0.00008 0.00012 -0.00008 -0.00015 -0.00004 0.00003 0.00002 -0.00005 0.00003 0.00002 -0.00002 -0.00005 -0.00005 -0.00002 -0.00005 -0.00006 -0.00007 -0.00006 -0.00021 0.00013 0.00010 -0.00016 -0.00014 0.00024 -0.00017 0.00009 0.00009 -0.00010 -0.00007 0.00013 0.00006 -0.00011 0.00007 0.00010 -0.00020 0.00009 0.00005 -0.00002 -0.00004 0.00010 0.00015 -0.00024 0.00005 -0.00006 -0.00001 0.00011 0.00014 -0.00023 -0.00010 0.00001 0.00000 -0.00004 -0.00007 0.00020 -0.00010 0.00002 -0.00001 -0.00004 -0.00007 0.00020 0.00212 -0.00239 -0.00052 -0.00038 -0.00069 -0.00142 0.00099 -0.00048 -0.00036 -0.00067 -0.00166 -0.00146 -0.00138 -0.00140 -0.00119 -0.00111 -0.00126 -0.00106 -0.00098 0.00154 -0.00280 0.00126 -0.00308 0.00112 -0.00323 -0.00183 0.00050 -0.00203 0.00030 -0.00212 0.00021 -0.00007 -0.00018 0.00008 -0.00014 -0.00025 0.00001 -0.00001 -0.00012 0.00014 -0.00013 -0.00023 0.00003 -0.00014 -0.00025 0.00001 -0.00003 -0.00014 0.00012 2.69110 2.67169 2.69110 2.67168 2.59810 2.84368 2.59810 2.84368 2.34784 2.34784 2.96669 2.94214 2.94213 2.87732 2.08787 2.08684 2.87732 2.08787 2.08684 2.08809 2.08378 2.08560 2.08809 2.08378 2.08560 2.02188 2.02188 1.87161 1.87618 1.93062 1.88745 1.88655 2.00666 1.87162 1.87621 1.93060 1.88746 1.88656 2.00663 2.21065 1.91288 2.15966 2.21065 1.91284 2.15969 1.86260 1.87873 1.87708 1.97598 1.96975 1.89485 1.86260 1.87873 1.87708 1.97599 1.96975 1.89485 1.91114 1.93779 1.94016 1.89120 1.88996 1.89228 1.91114 1.93779 1.94016 1.89120 1.88996 1.89229 -0.01032 3.13347 -3.12996 -1.00358 1.03512 -0.01039 3.13356 -3.13001 -1.00362 1.03507 3.13485 1.11929 -0.99030 1.11930 -0.89626 -3.00585 -0.99028 -3.00584 1.16776 0.64149 -2.49798 2.68571 -0.45376 -1.48740 1.65631 0.64176 -2.49755 2.68598 -0.45333 -1.48713 1.65674 -3.13087 -1.04330 1.06480 1.08861 -3.10701 -0.99891 -1.07273 1.01484 3.12294 -3.13087 -1.04330 1.06480 1.08862 -3.10700 -0.99890 -1.07272 1.01485 3.12295 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000131 0.000038 0.008948 0.002489 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.226590e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 3 4 5 5 6 6 7 8 9 9 10 13 13 13 14 14 14 15 15 15 16 16 16 9 9 10 10 11 13 12 14 11 12 10 11 12 15 17 18 16 19 20 21 22 23 24 25 26 1.4242 1.4137 1.4242 1.4137 1.3749 1.5049 1.3749 1.5049 1.2425 1.2425 1.5698 1.557 1.557 1.5226 1.1048 1.1043 1.5226 1.1048 1.1043 1.105 1.1027 1.1037 1.105 1.1027 1.1037 -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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 11 12 1 1 1 2 2 10 3 3 3 4 4 9 5 5 7 6 6 8 5 5 5 15 15 17 6 6 6 16 16 19 13 13 13 21 21 22 14 14 14 24 24 25 5 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 13 14 2 10 11 10 11 11 4 9 12 9 12 12 7 9 9 8 10 10 15 17 18 17 18 18 16 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 115.8494 115.8487 107.2479 107.49 110.6103 108.152 108.099 114.9593 107.2458 107.4933 110.6096 108.1489 108.0963 114.964 126.6575 109.6059 123.7354 126.6552 109.6092 123.7355 106.7165 107.6443 107.5509 113.2097 112.8502 108.5807 106.7168 107.6466 107.5494 113.2094 112.8501 108.5802 109.506 111.0266 111.1629 108.3603 108.2907 108.4085 109.5059 111.026 111.1636 108.3602 108.2906 108.4085 -DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 11 11 11 14 14 12 12 12 1 1 1 2 2 2 11 11 11 1 1 2 2 10 10 3 3 4 4 9 9 5 5 5 17 17 17 18 18 18 6 6 6 19 19 19 20 20 5 5 5 5 5 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 11 11 13 13 13 12 12 14 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 7 9 15 17 18 8 10 16 19 20 3 4 12 3 4 12 3 4 12 5 7 5 7 5 7 6 8 6 8 6 8 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 -0.7125 179.6714 -179.3041 -57.4791 59.3476 -0.5139 179.4831 -179.3087 -57.4828 59.3437 179.7088 64.2137 -56.6613 64.2114 -51.2836 -172.1586 -56.6662 -172.1612 66.9638 36.6663 -142.9634 153.8076 -25.8222 -85.2858 95.0845 36.8748 -143.1281 154.0116 -25.9913 -85.0846 94.9125 -179.3816 -59.7662 61.0039 62.3806 -178.004 -57.2338 -61.4623 58.1531 178.9232 -179.3782 -59.7633 61.007 62.3813 -178.0038 -57.2335 -61.4605 58.1544 -DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 236.07681279999986 AuxInfo=1/0/N:15,16,13,14,11,12,9,10,1,2,3,4,7,8,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14)(15,16)/CRV:5.3,6.3,13.1,14.1/rA:26FFFFOOO1O1CCC3C3CCCCHHHHHHHHHH/rB:;;;;;;;s1s2;s3s4s9;s5s7s9;s6s8s10;s5;s6;s13;s14;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.172709 0.000000 3.521107 2.681623 0.000000 2.681466 2.673851 2.172700 0.000000 2.595369 3.480487 3.851874 4.316695 0.000000 3.851283 4.316634 2.595809 3.480547 2.984059 0.000000 3.469978 2.723986 3.159443 4.435286 2.307783 3.648456 0.000000 3.158936 4.435025 3.469949 2.723614 3.648633 2.307770 4.942128 0.000000 1.361047 1.363221 2.350271 2.333868 2.356398 3.170999 2.411884 3.261977 0.000000 2.350313 2.334007 1.360984 1.363175 3.171381 2.356383 3.262286 2.411722 1.521103 0.000000 2.377167 2.349654 2.914297 3.681445 1.362893 3.035539 1.224440 3.902209 1.508007 2.514066 0.000000 2.914006 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6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13097 0.86125 1.02902 0.90950 1.41447 1.41209 1.10719 0.48321 0.47488 0.29356 1.13098 0.86124 1.02984 0.90869 1.18784 1.37284 1.37107 0.34406 0.45332 0.46182 1.13097 0.86125 1.02902 0.90949 1.41440 1.41214 1.10724 0.48320 0.47485 0.29355 1.13098 0.86124 1.02984 0.90868 1.18770 1.37311 1.37097 0.34397 0.45345 0.46175 1.13231 0.85932 0.94815 0.88301 1.02027 1.22755 1.20584 0.15398 0.42601 0.37273 1.13231 0.85932 0.94815 0.88305 1.02027 1.22749 1.20584 0.15409 0.42596 0.37278 1.13254 0.85909 0.98325 0.84615 1.28983 1.02639 1.06137 0.41157 0.32796 0.21499 1.13254 0.85909 0.98325 0.84611 1.28972 1.02652 1.06141 0.41151 0.32795 0.21494 1.17446 0.81370 0.79498 0.35508 0.82648 0.93008 0.71371 0.08628 0.05862 0.05098 1.17446 0.81370 0.79500 0.35498 0.82636 0.93028 0.71372 0.08628 0.05863 0.05096 1.17444 0.81400 0.80461 0.20859 0.86010 0.80014 0.85124 0.07774 0.15025 0.08694 1.17444 0.81400 0.80461 0.20856 0.86006 0.80021 0.85127 0.07778 0.15023 0.08693 1.17432 0.81423 0.75013 0.58401 0.74599 0.93971 0.93773 0.02164 0.16221 0.09927 1.17432 0.81423 0.75014 0.58400 0.74609 0.93965 0.93772 0.02170 0.16214 0.09928 1.17417 0.81432 0.72617 0.68213 0.90314 0.93808 0.89952 0.16514 0.21821 0.16059 1.17417 0.81433 0.72617 0.68216 0.90312 0.93807 0.89951 0.16514 0.21821 0.16060 0.51720 0.25458 0.51597 0.23819 0.51722 0.25452 0.51601 0.23813 0.51054 0.26566 0.51124 0.24600 0.51364 0.26370 0.51054 0.26568 0.51123 0.24601 0.51363 0.26370 -6.8229 0.0031 0.0003 6.8229 -84.1890 -85.6606 -102.2535 0.0007 -0.0042 -6.5122 6.5120 5.0404 -11.5525 0.0007 -0.0042 -6.5122 -1.8971 0.0159 0.0039 -12.9378 -0.0097 -0.0005 8.9581 0.0002 0.0037 -0.0333 -1911.1849 -1355.1434 -569.0790 0.0684 -0.0048 0.0019 -19.2211 -0.0040 -16.6492 -509.0579 -421.5179 -361.5790 -1.8737 -0.0143 -0.0119 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 0 236.07681279999986 AuxInfo=1/0/N:15,16,13,14,11,12,9,10,1,2,3,4,7,8,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14)(15,16)/CRV:5.3,6.3,13.1,14.1/rA:26FFFFOOO1O1CCC3C3CCCCHHHHHHHHHH/rB:;;;;;;;s1s2;s3s4s9;s5s7s9;s6s8s10;s5;s6;s13;s14;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.284895 0.000000 3.642146 2.829753 0.000000 2.829655 2.712428 2.284844 0.000000 2.652005 3.556072 3.838783 4.482768 0.000000 3.836188 4.481674 2.653504 3.556853 3.077394 0.000000 3.549166 2.754831 3.279394 4.588000 2.339607 4.038793 0.000000 3.277323 4.587245 3.549840 2.755447 4.038951 2.339583 5.344318 0.000000 1.424167 1.413703 2.415928 2.417740 2.398115 3.251838 2.473154 3.436624 0.000000 2.415884 2.417799 1.424157 1.413687 3.253665 2.398192 3.437802 2.473181 1.569842 0.000000 2.452230 2.406291 2.962924 3.829873 1.374875 3.259282 1.242470 4.256070 1.556955 2.636526 0.000000 2.962926 3.829989 2.452237 2.406263 3.262183 1.374878 4.257596 1.242467 2.636622 1.556987 3.277616 0.000000 4.113713 4.805288 4.923408 5.914069 1.504902 3.923562 2.795817 5.286036 3.805022 4.608166 2.441158 4.490528 0.000000 4.919108 5.912184 4.115682 4.806430 3.920936 1.504903 5.284441 2.795742 4.605368 3.805071 4.486112 2.441152 4.448096 0.000000 4.759837 5.966197 5.979539 6.703729 2.429269 4.375829 4.277735 5.471598 4.807280 5.462321 3.705321 4.953688 1.522638 4.420563 0.000000 5.974398 6.701300 4.762347 5.967567 4.371423 2.429274 5.468822 4.277661 5.458873 4.807346 4.947865 3.705323 4.418538 1.522638 4.386204 0.000000 4.721876 5.066325 4.676233 6.055700 2.119749 3.711288 2.726944 5.492445 4.113506 4.667927 2.681167 4.548956 1.104840 4.229328 2.205687 3.894606 0.000000 4.412331 4.866523 5.470944 6.429157 2.118131 4.881834 2.742551 6.135552 4.122938 5.191876 2.692932 5.326153 1.104298 5.525173 2.200861 5.486801 1.793788 0.000000 4.670324 6.052234 4.722906 5.065828 3.707959 2.119780 5.490110 2.725810 4.663970 4.112547 4.544166 2.681220 4.228838 1.104840 3.896365 2.205683 4.260571 5.303262 0.000000 5.468254 6.428945 4.414879 4.869267 4.880168 2.118114 6.134914 2.743533 5.190476 4.123985 5.322818 2.692873 5.525570 1.104299 5.488834 2.200860 5.304061 6.590322 1.793783 0.000000 5.821663 6.891124 6.855153 7.745033 3.401114 5.246501 4.926923 6.508301 5.799206 6.463528 4.566422 5.960336 2.159397 5.166757 1.104982 4.849418 2.559356 2.547952 4.693368 6.241557 0.000000 4.533161 6.011854 6.423778 6.802912 2.677826 4.913101 4.695480 5.565439 4.888981 5.696719 3.984143 5.223198 2.176992 4.991624 1.102717 5.212474 3.117618 2.549239 4.295323 5.994778 1.790137 0.000000 4.849783 6.188652 5.777883 6.468754 2.690650 3.768988 4.695373 4.865270 4.896052 5.240797 3.988044 4.446012 2.179435 3.518358 1.103682 3.506888 2.551919 3.116321 2.926360 4.557563 1.790134 1.789626 0.000000 6.849467 7.742349 5.824249 6.892615 5.241382 3.401117 6.505093 4.926839 6.459827 5.799269 5.954211 4.566419 5.163569 2.159396 4.847872 1.104981 4.690300 6.238568 2.559354 2.547938 5.177068 5.640997 3.866276 0.000000 6.420060 6.801989 4.536459 6.014510 4.909674 2.677799 5.563547 4.696018 5.694430 4.889879 5.218126 3.984099 4.990325 2.176985 5.212953 1.102717 4.294303 5.993322 3.117610 2.549237 5.642764 6.094878 4.444340 1.790136 0.000000 5.771523 6.464778 4.851601 6.188712 3.763394 2.690693 4.861291 4.694704 5.236194 4.895299 4.439151 3.988105 3.515285 2.179445 3.506346 1.103682 2.923395 4.554710 2.551922 3.116328 3.867723 4.443343 2.753181 1.790133 1.789627 0.000000 0.5739528 0.4729292 0.3338493 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= 175 175 175 176 176 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 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= 6786 NPrTT= 35346 LenC2= 6207 LenP2D= 20468. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 2.68D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 175 175 175 175 175 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1009.59258958382 -1009.29283380432 0.299755779496 -1009.83977603043 -0.546942226102 -1009.85614114023 -0.016365109804 -1009.98321393466 -0.127072794428 -1009.99207700085 -0.008863066188 -1009.99246700676 -0.000390005915 -1009.99250081134 -0.000033804574 -1009.99250289319 -0.000002081854 -1009.99259269930 -0.000089806110 -1009.99259265939 0.000000039908 -1009.99259284426 -0.000000184866 -1009.99259295835 -0.000000114096 -1009.99259296825 -0.000000009893 -1009.99259296851 -0.000000000261 -1009.99259296848 0.000000000025 -1009.99259296853 -0.000000000042 -1009.99259297 17 1.007076691632e+03 -5.028293553973e+03 1.687711012868e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 939524096 MDV= 806715940 LenX= 806715940 LenY= 806683099 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.68433590e+00 1.20115230e-03 1.10924580e-04 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 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.001861768 -0.004861360 0.048072614 0.034719759 -0.018115695 -0.023535096 -0.001852121 0.004885121 -0.048109017 0.034791851 0.018106451 0.023549814 0.015438685 0.010795260 0.016841268 0.015450433 -0.010775623 -0.016820966 -0.001448781 -0.012257427 -0.026730496 -0.001439542 0.012322950 0.026832880 -0.011217435 0.000736937 -0.010589767 -0.011186977 -0.000779830 0.010604972 -0.005131171 -0.001533634 0.005951293 -0.005240856 0.001477948 -0.006059410 -0.031165037 -0.013349723 -0.005420917 -0.031127238 0.013328521 0.005359954 0.004143201 0.003566402 0.007817374 0.004137826 -0.003570923 -0.007802034 0.000949138 0.001229664 -0.008359530 0.002753037 -0.004786543 -0.005395991 0.000928085 -0.001265047 0.008382587 0.002771531 0.004841413 0.005397313 -0.004787876 -0.002740990 -0.002796714 0.000599490 -0.004041431 0.004560202 -0.003023762 0.006240658 0.001165827 -0.004775808 0.002739559 0.002791476 0.000600208 0.004039666 -0.004545311 -0.003024871 -0.006232323 -0.001162327 0.048109017 0.014112797 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1010.01524644699 -1010.01527269523 -0.000026248240 -1010.01527166539 0.000001029838 -1010.01527310476 -0.000001439367 -1010.01527310502 -0.000000000259 -1010.01527314358 -0.000000038557 -1010.01527314444 -0.000000000864 -1010.01527314448 -0.000000000040 -1010.01527314447 0.000000000010 -1010.01527314447 -0.000000000002 -1010.01527314 10 1.005722538168e+03 -4.946419146929e+03 1.648015196228e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 939524096 MDV= 806715940 LenX= 806715940 LenY= 806683099 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= 16290 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 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 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0.03472 0.15345 0.11173 1.17446 0.81420 0.75333 0.61003 0.73059 0.90638 0.93264 0.03454 0.15346 0.11179 1.17420 0.81436 0.72565 0.69150 0.89231 0.93186 0.90078 0.15837 0.21352 0.16965 1.17420 0.81436 0.72564 0.69153 0.89227 0.93184 0.90084 0.15831 0.21352 0.16973 0.51184 0.25185 0.51169 0.24075 0.51182 0.25177 0.51170 0.24079 0.50588 0.27271 0.50742 0.24792 0.50939 0.26493 0.50588 0.27271 0.50742 0.24792 0.50940 0.26489 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 O O O O C C C C C C C C H H H H H H H H H H -0.145271 -0.138601 -0.145313 -0.138649 -0.249572 -0.249640 -0.173751 -0.173667 0.212833 0.213016 0.212463 0.212239 -0.221546 -0.221433 -0.672194 -0.672259 0.236318 0.247564 0.236408 0.247515 0.221413 0.244663 0.225683 0.221415 0.244656 0.225710 0.00000 -3.02967046e+00 1.75789306e-03 -4.61885509e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.7007 0.0045 -0.0012 7.7007 -83.8582 -86.1594 -101.3587 0.0035 -0.0029 -6.9155 6.6006 4.2993 -10.8999 0.0035 -0.0029 -6.9155 -13.8568 -0.0274 0.0275 -24.8166 -0.0558 0.0035 4.2810 -0.0350 0.0118 -3.1939 -1987.9239 -1561.3967 -538.5870 -0.2974 0.0079 -0.3538 -67.6689 0.0284 -46.2871 -543.1104 -429.1539 -399.9275 -11.1507 -0.0301 -0.1571 0 -1010.0152731 2.777E-9 8.059E-5 4.9073556,3.1964593,-8.1038149,0.0026282,-0.0021888,-5.1414719 C01 [X(C8H10F4O4)] -3.0296705 0.0017579 -0.0004619 @ 0.000042762 -0.000018185 -0.000050939 0.000017024 -0.000017204 0.000016075 0.000027104 0.000004361 0.000009670 0.000054332 0.000031964 -0.000007288 -0.000038639 0.000061357 -0.000091885 0.000051235 0.000093771 -0.000029926 -0.000060231 0.000197675 -0.000006635 0.000032793 0.000031305 -0.000120494 -0.000167090 0.000156162 -0.000033669 -0.000096354 0.000066362 -0.000018246 0.000111087 -0.000453083 0.000157510 -0.000076203 -0.000156669 0.000187147 0.000000652 0.000062644 0.000068237 -0.000005697 -0.000054378 -0.000073796 0.000029543 0.000037911 0.000045091 0.000032230 -0.000033983 -0.000049087 0.000008699 -0.000022489 -0.000021780 0.000016981 -0.000001330 -0.000030051 0.000020740 0.000013661 0.000019930 0.000010030 0.000000763 0.000027990 0.000006573 0.000002665 -0.000002063 -0.000006844 -0.000015585 -0.000029709 -0.000005595 -0.000028271 -0.000025153 0.000006134 -0.000003418 0.000003009 -0.000008651 0.000015545 0.000028708 -0.000002612 0.000028448 0.000027353 236.07681279999986 AuxInfo=1/0/N:15,16,13,14,11,12,9,10,1,2,3,4,7,8,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14)(15,16)/CRV:5.3,6.3,13.1,14.1/rA:26FFFFOOO1O1CCC3C3CCCCHHHHHHHHHH/rB:;;;;;;;s1s2;s3s4s9;s5s7s9;s6s8s10;s5;s6;s13;s14;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000067834 EM64L-G09RevD.01 1-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C8H10F4O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 236.07681279999986 0 1 AuxInfo=1/0/N:15,16,13,14,11,12,9,10,1,2,3,4,7,8,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14)(15,16)/CRV:5.3,6.3,13.1,14.1/rA:26FFFFOOO1O1CCC3C3CCCCHHHHHHHHHH/rB:;;;;;;;s1s2;s3s4s9;s5s7s9;s6s8s10;s5;s6;s13;s14;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28005.inp" -scrdir="/scratch/" chk=000067834-Freq.chk nprocshared=8 mem=31GB #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 000067834 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 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 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 1 1 1 0 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 (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| 0.000456 0.000081 0.026049 0.007083 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.630138e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1282.6660600699 180 424 180 63 63 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 0 236.07681279999986 AuxInfo=1/0/N:15,16,13,14,11,12,9,10,1,2,3,4,7,8,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14)(15,16)/CRV:5.3,6.3,13.1,14.1/rA:26FFFFOOO1O1CCC3C3CCCCHHHHHHHHHH/rB:;;;;;;;s1s2;s3s4s9;s5s7s9;s6s8s10;s5;s6;s13;s14;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.284896 0.000000 3.642146 2.829754 0.000000 2.829655 2.712429 2.284844 0.000000 2.652005 3.556072 3.838783 4.482768 0.000000 3.836188 4.481675 2.653504 3.556854 3.077394 0.000000 3.549166 2.754831 3.279394 4.588001 2.339606 4.038793 0.000000 3.277323 4.587245 3.549840 2.755447 4.038951 2.339583 5.344319 0.000000 1.424167 1.413703 2.415928 2.417740 2.398114 3.251838 2.473154 3.436624 0.000000 2.415884 2.417799 1.424157 1.413687 3.253665 2.398193 3.437802 2.473181 1.569842 0.000000 2.452230 2.406291 2.962924 3.829874 1.374875 3.259282 1.242470 4.256070 1.556955 2.636526 0.000000 2.962926 3.829990 2.452237 2.406264 3.262183 1.374878 4.257596 1.242468 2.636622 1.556987 3.277617 0.000000 4.113714 4.805289 4.923408 5.914070 1.504902 3.923562 2.795817 5.286037 3.805023 4.608166 2.441159 4.490528 0.000000 4.919109 5.912185 4.115682 4.806431 3.920937 1.504903 5.284441 2.795743 4.605368 3.805072 4.486113 2.441153 4.448097 0.000000 4.759838 5.966198 5.979539 6.703729 2.429270 4.375829 4.277734 5.471598 4.807281 5.462322 3.705321 4.953688 1.522638 4.420564 0.000000 5.974399 6.701301 4.762347 5.967568 4.371423 2.429274 5.468823 4.277661 5.458874 4.807347 4.947866 3.705323 4.418538 1.522638 4.386205 0.000000 4.721876 5.066325 4.676232 6.055700 2.119749 3.711287 2.726943 5.492444 4.113506 4.667926 2.681166 4.548956 1.104840 4.229328 2.205687 3.894606 0.000000 4.412331 4.866523 5.470943 6.429157 2.118131 4.881833 2.742550 6.135552 4.122938 5.191876 2.692931 5.326153 1.104297 5.525173 2.200861 5.486800 1.793787 0.000000 4.670324 6.052235 4.722906 5.065828 3.707959 2.119779 5.490110 2.725810 4.663970 4.112547 4.544166 2.681220 4.228838 1.104840 3.896366 2.205683 4.260571 5.303262 0.000000 5.468254 6.428946 4.414879 4.869268 4.880168 2.118114 6.134914 2.743533 5.190476 4.123985 5.322819 2.692873 5.525571 1.104299 5.488834 2.200861 5.304061 6.590322 1.793782 0.000000 5.821663 6.891124 6.855153 7.745033 3.401114 5.246500 4.926922 6.508301 5.799206 6.463528 4.566422 5.960336 2.159396 5.166757 1.104981 4.849418 2.559356 2.547952 4.693367 6.241556 0.000000 4.533161 6.011854 6.423778 6.802912 2.677826 4.913100 4.695479 5.565439 4.888981 5.696718 3.984143 5.223198 2.176991 4.991625 1.102717 5.212474 3.117617 2.549238 4.295324 5.994778 1.790137 0.000000 4.849783 6.188652 5.777883 6.468754 2.690651 3.768987 4.695372 4.865270 4.896052 5.240797 3.988044 4.446012 2.179435 3.518358 1.103682 3.506888 2.551918 3.116321 2.926360 4.557562 1.790133 1.789627 0.000000 6.849467 7.742349 5.824248 6.892615 5.241382 3.401117 6.505092 4.926840 6.459827 5.799269 5.954211 4.566419 5.163568 2.159395 4.847872 1.104980 4.690299 6.238567 2.559354 2.547938 5.177067 5.640997 3.866275 0.000000 6.420061 6.801990 4.536459 6.014511 4.909675 2.677800 5.563547 4.696018 5.694430 4.889880 5.218127 3.984100 4.990326 2.176985 5.212954 1.102718 4.294303 5.993322 3.117610 2.549238 5.642765 6.094878 4.444340 1.790136 0.000000 5.771523 6.464778 4.851601 6.188711 3.763393 2.690692 4.861290 4.694704 5.236194 4.895299 4.439151 3.988105 3.515286 2.179444 3.506346 1.103682 2.923394 4.554709 2.551922 3.116328 3.867723 4.443343 2.753180 1.790133 1.789627 0.000000 C8H10F4O4 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 0 236.07681279999986 AuxInfo=1/0/N:15,16,13,14,11,12,9,10,1,2,3,4,7,8,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14)(15,16)/CRV:5.3,6.3,13.1,14.1/rA:26FFFFOOO1O1CCC3C3CCCCHHHHHHHHHH/rB:;;;;;;;s1s2;s3s4s9;s5s7s9;s6s8s10;s5;s6;s13;s14;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5739527 0.4729291 0.3338492 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 35346 LenC2= 6207 LenP2D= 20468. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 2.68D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 175 175 175 175 175 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1009.59309124092 -1009.10333577661 0.489755464305 -1009.68424112892 -0.580905352310 -1009.98440562962 -0.300164500699 -1010.00061567666 -0.016210047042 -1010.01503714156 -0.014421464899 -1010.01521361237 -0.000176470803 -1010.01525078048 -0.000037168108 -1010.01525423618 -0.000003455708 -1010.01527029016 -0.000016053977 -1010.01526936420 0.000000925965 -1010.01527061191 -0.000001247715 -1010.01527061947 -0.000000007563 -1010.01527063680 -0.000000017326 -1010.01527063733 -0.000000000532 -1010.01527063738 -0.000000000044 -1010.01527063744 -0.000000000062 -1010.01527064 17 1.005722537553e+03 -4.946419009914e+03 1.648015141654e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773593. IVT= 118618 IEndB= 118618 NGot= 4160749568 MDV= 4027940756 LenX= 4027940756 LenY= 4027907915 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= 16290 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= 4160749124 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135662833. 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= 16290 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= 9.10D-15 1.23D-09 XBig12= 1.22D+02 4.07D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 9.10D-15 1.23D-09 XBig12= 3.76D+01 1.83D+00. 78 vectors produced by pass 2 Test12= 9.10D-15 1.23D-09 XBig12= 1.49D-01 5.18D-02. 78 vectors produced by pass 3 Test12= 9.10D-15 1.23D-09 XBig12= 1.60D-04 1.85D-03. 57 vectors produced by pass 4 Test12= 9.10D-15 1.23D-09 XBig12= 3.55D-08 1.78D-05. 10 vectors produced by pass 5 Test12= 9.10D-15 1.23D-09 XBig12= 3.94D-12 1.53D-07. 3 vectors produced by pass 6 Test12= 9.10D-15 1.23D-09 XBig12= 1.83D-15 3.32D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 382 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 100.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 116.753 -0.039 92.782 0.009 7.992 92.271 173.339 -0.083 140.220 0.035 35.408 196.098 (Enter /mnt/data/applications/G09/g09/l716.exe) PT929.900S Thu Jun 1 18:27:55 2017 -24.31185 -24.31184 -24.31020 -24.31016 -18.84645 -18.84642 -18.80383 -18.80381 -10.11839 -10.11833 -10.07277 -10.07276 -9.98783 -9.98782 -9.92045 -9.92044 -1.18164 -1.16177 -1.11968 -1.11623 -1.05135 -1.04950 -0.97582 -0.97504 -0.76814 -0.74053 -0.72533 -0.66977 -0.62537 -0.59823 -0.56817 -0.54740 -0.53551 -0.53356 -0.52078 -0.49864 -0.49248 -0.46824 -0.46331 -0.43827 -0.43718 -0.40893 -0.40740 -0.40181 -0.39825 -0.39583 -0.38123 -0.37822 -0.37673 -0.37405 -0.37276 -0.36170 -0.35995 -0.35770 -0.34812 -0.34709 -0.34603 -0.33450 -0.32559 -0.29728 -0.28931 -0.26787 -0.26524 -0.10602 -0.09898 -0.02134 0.00169 0.01618 0.02848 0.03459 0.06585 0.07236 0.07495 0.08570 0.09435 0.11343 0.11485 0.12895 0.13553 0.14171 0.14503 0.15918 0.15958 0.16427 0.17248 0.18048 0.19286 0.19701 0.22367 0.22382 0.23000 0.24031 0.24046 0.25255 0.26023 0.27833 0.27849 0.28597 0.29867 0.31937 0.32785 0.34192 0.34555 0.35588 0.37489 0.40791 0.41568 0.42033 0.43589 0.43976 0.46990 0.47504 0.48351 0.51847 0.52017 0.59532 0.61354 0.64691 0.66087 0.67962 0.72552 0.73800 0.76186 0.78153 0.78777 0.81072 0.82640 0.83776 0.85099 0.85921 0.88768 0.89511 0.89657 0.90974 0.91392 0.93506 0.97097 1.00127 1.00201 1.03022 1.03750 1.04618 1.05611 1.06647 1.07123 1.09652 1.09770 1.10739 1.11930 1.15837 1.16823 1.18934 1.23004 1.23779 1.25375 1.30589 1.62384 1.63688 1.71698 1.72819 1.91451 1.92526 2.03593 2.05810 22.23394 22.39832 22.45027 22.45304 22.47539 22.48108 22.59487 22.59522 41.46625 41.46853 41.50636 41.51173 52.95546 52.96186 52.99301 52.99940 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 O O O O C C C C C C C C H H H H H H H H H H -0.145262 -0.138595 -0.145302 -0.138643 -0.249578 -0.249643 -0.173755 -0.173671 0.212828 0.212988 0.212473 0.212260 -0.221551 -0.221445 -0.672178 -0.672240 0.236314 0.247559 0.236405 0.247511 0.221414 0.244659 0.225679 0.221415 0.244652 0.225705 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 F F F F O O O O C C C C C C C C -0.145262 -0.138595 -0.145302 -0.138643 -0.249578 -0.249643 -0.173755 -0.173671 0.212828 0.212988 0.212473 0.212260 0.262321 0.262471 0.019574 0.019532 0.00000 -3.02967424e+00 6.18190487e-03 -6.72209378e-04 1.16753147e+02 -3.93727790e-02 9.27822902e+01 9.45552452e-03 7.99196884e+00 9.22714710e+01 -10.6513 -0.0008 -0.0006 -0.0004 1.8025 6.9599 9.3451 23.9852 47.5092 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 -8.4704 23.9503 47.4998 55.3907 71.9772 86.9784 89.1918 115.6308 124.7976 168.7083 176.5252 235.0757 247.7563 258.1555 259.9189 266.5794 276.8204 307.8040 313.7386 344.0510 358.2939 368.5203 470.2199 474.0128 492.9607 561.0951 670.5122 684.3712 759.7536 783.1360 796.3976 798.2084 804.2899 817.1741 921.7297 1010.5628 1012.0609 1027.7253 1038.3507 1045.2717 1073.5050 1113.3952 1113.9122 1121.7347 1133.5283 1134.9345 1199.5827 1200.0151 1251.9241 1252.4613 1355.5542 1356.5416 1401.8857 1403.8346 1460.0786 1462.8246 1470.5658 1471.4827 1481.3340 1486.4340 1658.4895 1661.6129 2999.0379 2999.2400 3016.4895 3016.7555 3077.2693 3077.8356 3095.8782 3096.3305 3111.5495 3112.4007 6.6946 6.6491 3.3759 2.7473 2.1429 12.7352 2.9019 5.0357 4.6862 4.3528 2.2349 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