Gaussian 09 GINC-KIMIK2079 CBGUSER 000151197 EM64L-G09RevD.01 30-Aug-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 247.03256099999993 0 1 AuxInfo=1/0/N:16,14,15,12,13,11,7,6,3,5,2,8,9,10,4,1/E:(12,13)/CRV:3.3,8.1,14.1,16.4/rA:29P4OOOOO1OOOO1CCCCC3CHHHHHHHHHHHHH/rB:;;s1;;;;s1;s1;s1;s2;s3s11;s5s11;s4s12;s6s13;s7s15;s11;s12;s13;s14;s14;s2;s3;s16;s16;s5;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26314.inp" -scrdir="/scratch/" chk=000151197.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000151197 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 31 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 1 2 2 3 3 4 5 5 6 7 7 8 9 11 11 11 12 12 13 13 14 14 15 16 16 4 8 9 10 11 22 12 23 14 13 26 15 16 27 28 29 12 13 17 14 18 15 19 20 21 16 24 25 1.6156 1.6172 1.617 1.5008 1.4246 0.972 1.4271 0.9725 1.4242 1.4221 0.9726 1.2319 1.4134 0.9725 0.9809 0.9809 1.5401 1.5363 1.099 1.5289 1.0941 1.5278 1.0953 1.0932 1.0948 1.5166 1.0894 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A45 A46 4 4 4 8 8 9 11 12 1 13 16 1 1 2 2 2 12 12 13 3 3 3 11 11 14 5 5 5 11 11 15 4 4 4 12 12 20 6 6 13 7 7 7 15 15 24 1 1 1 1 1 1 2 3 4 5 7 8 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 8 9 10 9 10 10 22 23 14 26 27 28 29 12 13 17 13 17 17 11 14 18 14 18 18 11 15 19 15 19 19 12 20 21 20 21 21 13 16 16 15 24 25 24 25 25 103.8008 102.6929 115.0978 103.2967 115.3106 114.9837 107.9778 107.894 118.2632 107.7812 107.4993 118.9317 118.9377 109.9109 110.4817 105.9194 115.4817 108.5232 106.0029 109.9584 107.9603 108.0949 111.8455 111.0368 107.8101 108.0536 108.138 106.5297 115.592 110.2648 107.8787 108.8052 108.577 108.6511 111.0616 110.3455 109.3456 121.5695 121.3512 117.0627 110.4141 108.0009 108.8511 110.6017 109.4867 109.4496 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 8 9 10 4 9 10 4 8 10 22 22 22 23 23 23 1 1 1 26 26 26 27 27 27 2 2 2 13 13 13 17 17 17 2 2 2 12 12 12 17 17 17 3 3 3 11 11 11 18 18 18 5 5 11 11 19 19 6 6 6 13 13 13 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 4 4 4 8 8 8 9 9 9 11 11 11 12 12 12 14 14 14 13 13 13 16 16 16 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 14 14 14 28 28 28 29 29 29 12 13 17 11 14 18 12 20 21 11 15 19 15 24 25 3 14 18 3 14 18 3 14 18 5 15 19 5 15 19 5 15 19 4 20 21 4 20 21 4 20 21 6 16 6 16 6 16 7 24 25 7 24 25 53.0435 -54.2993 179.9984 175.8774 -77.2322 49.0559 -173.8208 78.4519 -48.0445 -75.9649 155.4449 41.079 -58.5636 63.7042 -179.925 -179.9991 59.0066 -59.8281 57.0239 -68.7693 175.4963 -65.1233 173.832 55.0878 175.0588 55.1233 -65.357 -59.1466 -179.0822 60.4376 59.6535 -60.2821 179.2377 -56.9702 64.3057 -173.0317 177.528 -61.1962 61.4665 57.343 178.6188 -58.7185 60.3172 179.7743 -58.7995 -178.5828 -59.1256 62.3005 -56.239 63.2181 -175.3557 35.749 -145.7133 -85.4814 93.0562 150.5995 -30.8629 -1.6912 117.7923 -121.5199 179.7677 -60.7487 59.9391 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 147 174 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 29 29 29 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= 8001 NPrTT= 40277 LenC2= 6921 LenP2D= 22143. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 2.16D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00131 0.00205 0.00235 0.00318 0.00455 0.00565 0.00843 0.00965 0.01044 0.01299 0.01475 0.01742 0.02857 0.03237 0.04185 0.04414 0.05007 0.05026 0.05518 0.05657 0.05846 0.06066 0.06362 0.07062 0.07343 0.07725 0.08778 0.10951 0.11813 0.12108 0.12790 0.13269 0.13771 0.14128 0.14532 0.15525 0.15900 0.16243 0.16814 0.17099 0.17542 0.17823 0.18764 0.19811 0.20831 0.21288 0.22378 0.22867 0.22958 0.23327 0.24780 0.26136 0.27065 0.28994 0.29677 0.29835 0.32817 0.33887 0.34126 0.34198 0.34387 0.34446 0.34722 0.34780 0.35808 0.39637 0.41906 0.42587 0.42737 0.44953 0.45102 0.47963 0.48933 0.51148 0.51264 0.51813 0.52476 0.52742 0.54375 0.70088 0.88372 RFO step: Lambda=-3.03924846D-07. 1 2 3 0.00137178 0.00000223 0.00000000 0.00000208 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 3.22495 3.23424 3.27186 2.98336 2.76196 1.87883 2.77292 1.87694 2.82849 2.76759 1.89009 2.39836 2.73615 1.88400 1.86985 1.87361 2.90177 2.93043 2.10113 2.89204 2.09486 2.89870 2.09811 2.08542 2.08617 2.86857 2.10600 2.08756 1.73023 1.85718 1.98334 1.72535 2.10435 2.02133 1.85198 1.87295 2.11400 1.86600 1.87850 2.03062 1.99753 1.86137 1.92897 1.92853 2.02775 1.90486 1.81233 1.87265 1.93365 1.93011 1.92810 1.91706 1.88269 1.81582 1.90078 1.93969 2.06281 1.88368 1.86142 1.80673 1.92994 1.88902 1.94253 1.95528 1.93572 2.06661 2.08198 2.13324 1.95569 1.92725 1.91491 1.86697 1.92432 1.87244 0.79039 -0.99186 3.04619 -2.97730 -1.08646 1.13269 -1.70928 2.78809 0.51346 3.11507 0.89618 -1.09991 -2.89261 -0.78658 1.30003 3.02113 0.93905 -1.18449 2.47189 0.25715 -1.78843 0.33473 -1.74456 2.47830 -2.86775 1.30589 -0.76888 -0.70888 -2.81842 1.38999 1.33180 -0.77774 -2.85252 -1.09109 1.01834 3.13026 3.06866 -1.10508 1.00684 0.97725 3.08669 -1.08458 1.00723 3.08063 -1.02409 3.08002 -1.12976 1.04871 -1.10762 0.96578 -3.13893 -0.15539 3.04270 -2.22057 0.97752 1.93932 -1.14578 -0.25203 1.86241 -2.39026 2.83259 -1.33616 0.69436 -0.00008 -0.00006 0.00008 -0.00002 0.00001 -0.00002 -0.00006 -0.00002 0.00004 0.00002 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00006 -0.00001 -0.00001 -0.00005 -0.00001 0.00004 -0.00003 0.00000 -0.00001 -0.00003 -0.00004 0.00001 -0.00003 0.00005 0.00000 -0.00001 0.00005 -0.00005 0.00001 0.00005 -0.00001 0.00002 -0.00003 -0.00002 -0.00007 -0.00002 -0.00002 0.00001 0.00004 0.00000 -0.00002 0.00003 0.00000 0.00000 -0.00003 -0.00001 0.00001 0.00000 0.00003 0.00000 -0.00006 0.00001 0.00002 0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00001 -0.00002 -0.00006 0.00008 -0.00002 -0.00001 0.00003 0.00003 -0.00001 -0.00002 0.00000 0.00001 0.00003 0.00000 0.00004 0.00000 -0.00006 -0.00003 -0.00005 0.00001 -0.00002 0.00000 -0.00003 -0.00005 -0.00004 0.00001 0.00001 0.00000 0.00000 0.00005 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00002 -0.00001 0.00000 -0.00001 -0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00006 -0.00003 0.00007 0.00018 -0.00018 -0.00005 -0.00028 -0.00005 0.00010 -0.00007 -0.00007 0.00000 -0.00011 -0.00003 -0.00004 0.00003 0.00003 0.00002 0.00004 0.00010 0.00003 0.00001 -0.00001 -0.00001 -0.00001 -0.00009 0.00001 0.00008 0.00021 0.00006 -0.00006 -0.00001 0.00003 -0.00018 0.00014 -0.00005 -0.00001 -0.00001 0.00011 -0.00011 -0.00028 -0.00019 0.00012 0.00005 -0.00002 -0.00001 0.00006 0.00015 0.00002 0.00010 -0.00008 -0.00020 0.00000 -0.00006 -0.00001 0.00003 -0.00030 0.00013 0.00020 -0.00003 0.00003 -0.00010 0.00002 -0.00003 0.00009 0.00008 0.00017 -0.00028 0.00006 0.00007 0.00013 0.00024 -0.00014 -0.00039 0.00031 0.00024 0.00047 -0.00051 -0.00040 -0.00063 -0.00351 -0.00375 -0.00366 -0.00026 -0.00018 -0.00036 0.00038 0.00038 0.00047 -0.00122 -0.00124 -0.00131 -0.00043 -0.00003 -0.00030 -0.00047 -0.00086 -0.00050 -0.00009 -0.00016 0.00001 -0.00010 -0.00017 0.00001 -0.00003 -0.00011 0.00007 0.00055 0.00032 0.00049 0.00072 0.00049 0.00066 0.00070 0.00047 0.00064 -0.00034 -0.00031 -0.00020 -0.00019 -0.00016 -0.00005 -0.00048 -0.00045 -0.00034 0.00072 0.00125 0.00100 0.00153 0.00087 0.00139 0.00038 0.00066 0.00026 -0.00016 0.00013 -0.00027 -0.00014 -0.00011 0.00027 0.00000 -0.00002 -0.00003 -0.00020 -0.00004 0.00011 0.00004 -0.00004 -0.00005 -0.00009 -0.00004 0.00002 0.00002 0.00032 -0.00006 -0.00004 -0.00009 -0.00004 0.00008 -0.00005 -0.00001 -0.00004 -0.00010 -0.00001 0.00001 -0.00012 0.00043 -0.00012 -0.00019 0.00042 -0.00036 0.00009 0.00035 -0.00002 0.00015 -0.00017 -0.00001 -0.00046 0.00000 -0.00005 -0.00015 0.00025 0.00011 -0.00017 0.00028 0.00001 0.00013 -0.00014 -0.00015 -0.00013 0.00004 0.00013 0.00007 -0.00021 0.00001 -0.00002 0.00004 0.00004 -0.00014 -0.00003 0.00001 0.00008 -0.00011 -0.00006 0.00019 0.00005 -0.00001 0.00006 -0.00010 0.00011 -0.00012 0.00007 0.00021 0.00044 0.00365 0.00402 0.00364 -0.00158 -0.00149 -0.00166 0.00014 -0.00013 0.00020 -0.00203 -0.00202 -0.00210 -0.00043 -0.00043 -0.00046 0.00211 0.00226 0.00218 0.00136 0.00146 0.00158 0.00070 0.00060 0.00094 0.00080 0.00070 0.00104 0.00082 0.00072 0.00106 -0.00100 -0.00093 -0.00110 -0.00114 -0.00107 -0.00124 -0.00130 -0.00123 -0.00140 0.00020 0.00025 0.00033 0.00046 0.00051 0.00059 0.00012 0.00017 0.00025 -0.00120 -0.00172 -0.00121 -0.00173 -0.00107 -0.00159 -0.00032 -0.00037 -0.00051 0.00020 0.00015 0.00001 -0.00021 -0.00014 0.00035 0.00018 -0.00020 -0.00008 -0.00047 -0.00008 0.00021 -0.00003 -0.00012 -0.00004 -0.00020 -0.00007 -0.00002 0.00005 0.00035 -0.00003 0.00000 0.00001 0.00000 0.00009 -0.00007 -0.00002 -0.00005 -0.00019 0.00000 0.00009 0.00010 0.00049 -0.00018 -0.00020 0.00045 -0.00054 0.00023 0.00030 -0.00003 0.00015 -0.00006 -0.00012 -0.00074 -0.00019 0.00006 -0.00010 0.00023 0.00010 -0.00011 0.00043 0.00003 0.00023 -0.00022 -0.00034 -0.00013 -0.00002 0.00012 0.00010 -0.00050 0.00014 0.00018 0.00001 0.00007 -0.00024 -0.00002 -0.00002 0.00017 -0.00003 0.00011 -0.00009 0.00011 0.00006 0.00019 0.00014 -0.00003 -0.00051 0.00038 0.00045 0.00090 0.00313 0.00362 0.00301 -0.00509 -0.00524 -0.00532 -0.00012 -0.00032 -0.00016 -0.00165 -0.00164 -0.00163 -0.00165 -0.00167 -0.00177 0.00168 0.00223 0.00188 0.00089 0.00060 0.00107 0.00061 0.00044 0.00095 0.00070 0.00053 0.00104 0.00078 0.00061 0.00113 -0.00045 -0.00062 -0.00061 -0.00042 -0.00059 -0.00058 -0.00060 -0.00077 -0.00076 -0.00015 -0.00006 0.00014 0.00026 0.00034 0.00054 -0.00037 -0.00029 -0.00009 -0.00049 -0.00048 -0.00021 -0.00020 -0.00020 -0.00020 0.00006 0.00029 -0.00025 0.00004 0.00028 -0.00026 3.22474 3.23410 3.27220 2.98354 2.76176 1.87874 2.77245 1.87685 2.82870 2.76756 1.88997 2.39832 2.73595 1.88393 1.86983 1.87366 2.90212 2.93040 2.10114 2.89205 2.09486 2.89879 2.09804 2.08540 2.08613 2.86837 2.10600 2.08765 1.73032 1.85767 1.98316 1.72514 2.10480 2.02079 1.85221 1.87325 2.11397 1.86614 1.87843 2.03050 1.99679 1.86118 1.92903 1.92843 2.02798 1.90497 1.81223 1.87308 1.93368 1.93035 1.92788 1.91672 1.88256 1.81579 1.90090 1.93978 2.06231 1.88382 1.86160 1.80674 1.93001 1.88878 1.94251 1.95527 1.93590 2.06658 2.08209 2.13315 1.95579 1.92732 1.91510 1.86711 1.92429 1.87193 0.79077 -0.99140 3.04709 -2.97416 -1.08284 1.13570 -1.71437 2.78285 0.50815 3.11495 0.89587 -1.10007 -2.89426 -0.78822 1.29840 3.01948 0.93738 -1.18626 2.47357 0.25938 -1.78655 0.33562 -1.74396 2.47937 -2.86714 1.30633 -0.76793 -0.70818 -2.81789 1.39103 1.33258 -0.77713 -2.85139 -1.09154 1.01773 3.12965 3.06825 -1.10567 1.00625 0.97665 3.08592 -1.08534 1.00708 3.08056 -1.02395 3.08028 -1.12942 1.04925 -1.10799 0.96550 -3.13902 -0.15587 3.04222 -2.22078 0.97732 1.93912 -1.14598 -0.25197 1.86270 -2.39051 2.83264 -1.33588 0.69409 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000027 0.009188 0.001371 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.379387e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 1 2 2 3 3 4 5 5 6 7 7 8 9 11 11 11 12 12 13 13 14 14 15 16 16 4 8 9 10 11 22 12 23 14 13 26 15 16 27 28 29 12 13 17 14 18 15 19 20 21 16 24 25 1.7066 1.7115 1.7314 1.5787 1.4616 0.9942 1.4674 0.9932 1.4968 1.4645 1.0002 1.2692 1.4479 0.997 0.9895 0.9915 1.5356 1.5507 1.1119 1.5304 1.1086 1.5339 1.1103 1.1036 1.104 1.518 1.1144 1.1047 -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 = -0.0001|-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 = 0.0001|-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 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 A45 A46 4 4 4 8 8 9 11 12 1 13 16 1 1 2 2 2 12 12 13 3 3 3 11 11 14 5 5 5 11 11 15 4 4 4 12 12 20 6 6 13 7 7 7 15 15 24 1 1 1 1 1 1 2 3 4 5 7 8 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 8 9 10 9 10 10 22 23 14 26 27 28 29 12 13 17 13 17 17 11 14 18 14 18 18 11 15 19 15 19 19 12 20 21 20 21 21 13 16 16 15 24 25 24 25 25 99.1346 106.4083 113.6369 98.8551 120.5702 115.8137 106.1109 107.3123 121.1235 106.9137 107.6301 116.3462 114.45 106.6488 110.5216 110.4968 116.1815 109.1406 103.8391 107.2951 110.7902 110.5874 110.4719 109.8395 107.8702 104.0386 108.9066 111.1358 118.1904 107.9266 106.6517 103.518 110.5772 108.2327 111.2988 112.0294 110.9088 118.4079 119.2887 122.2254 112.0526 110.4235 109.7163 106.9695 110.2552 107.2829 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 8 9 10 4 9 10 4 8 10 22 22 22 23 23 23 1 1 1 26 26 26 27 27 27 2 2 2 13 13 13 17 17 17 2 2 2 12 12 12 17 17 17 3 3 3 11 11 11 18 18 18 5 5 11 11 19 19 6 6 6 13 13 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 4 4 4 8 8 8 9 9 9 11 11 11 12 12 12 14 14 14 13 13 13 16 16 16 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 14 14 14 28 28 28 29 29 29 12 13 17 11 14 18 12 20 21 11 15 19 15 24 25 3 14 18 3 14 18 3 14 18 5 15 19 5 15 19 5 15 19 4 20 21 4 20 21 4 20 21 6 16 6 16 6 16 7 24 25 7 24 45.2863 -56.8292 174.5339 -170.5867 -62.2493 64.8981 -97.9343 159.7459 29.4194 178.4802 51.3476 -63.0202 -165.7343 -45.0676 74.4861 173.0978 53.8035 -67.8663 141.6291 14.7335 -102.4697 19.1786 -99.9562 141.9962 -164.3099 74.8222 -44.0536 -40.6158 -161.4837 79.6404 76.3066 -44.5613 -163.4371 -62.5151 58.3468 179.3509 175.8215 -63.3166 57.6875 55.9922 176.8541 -62.1419 57.7099 176.5071 -58.6759 176.4722 -64.7306 60.0865 -63.4619 55.3353 -179.8476 -8.9029 174.334 -127.2292 56.0077 111.1148 -65.6483 -14.44 106.7082 -136.9519 162.2956 -76.5562 -DE/DX = 0.0|-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 = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 247.03256099999993 AuxInfo=1/0/N:16,14,15,12,13,11,7,6,3,5,2,8,9,10,4,1/E:(12,13)/CRV:3.3,8.1,14.1,16.4/rA:29P4OOOOO1OOOO1CCCCC3CHHHHHHHHHHHHH/rB:;;s1;;;;s1;s1;s1;s2;s3s11;s5s11;s4s12;s6s13;s7s15;s11;s12;s13;s14;s14;s2;s3;s16;s16;s5;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.341443 0.000000 4.295544 3.672290 0.000000 1.615619 4.194960 2.782723 0.000000 7.543756 2.787482 4.271776 6.153428 0.000000 7.613215 3.230162 4.790669 6.159727 2.732475 0.000000 7.839856 5.115652 4.853048 6.311109 4.732629 2.664786 0.000000 1.617186 5.604468 4.558630 2.544021 7.624828 8.242563 8.750626 0.000000 1.617016 5.045541 5.150169 2.524485 7.610665 7.494762 8.065034 2.536318 0.000000 1.500789 6.675135 5.165220 2.630501 8.781142 8.628588 8.454533 2.634940 2.630034 0.000000 5.149914 1.424626 2.430828 3.778055 2.395133 3.291986 4.677931 5.328681 5.295703 6.397725 0.000000 3.928418 2.428135 1.427104 2.402066 3.805848 4.033113 4.606780 4.368495 4.347327 5.024679 1.540088 0.000000 6.497321 2.433358 3.006766 5.002909 1.422133 2.412998 3.811295 6.746178 6.720162 7.625500 1.536250 2.601484 0.000000 2.611097 2.892054 2.391625 1.424233 4.933815 5.271714 5.963983 2.971719 2.958092 3.923718 2.542019 1.528924 3.942761 0.000000 6.973679 3.057209 3.700285 5.431820 2.389453 1.231911 2.406948 7.536149 7.099239 7.952815 2.592685 3.187194 1.527820 4.597082 0.000000 7.012263 4.218041 3.585928 5.418684 3.707442 2.400388 1.413449 7.736450 7.368945 7.746203 3.499411 3.476357 2.596687 4.944276 1.516618 0.000000 5.295153 2.023909 2.668300 4.076644 2.569215 4.202449 5.648386 5.134566 5.529997 6.612225 1.098990 2.157557 2.121022 2.770579 3.488702 4.385463 0.000000 4.142290 2.746479 2.050296 2.595516 4.172323 3.639787 3.850750 4.934270 4.441405 5.056784 2.186042 1.094138 2.880338 2.134965 2.899287 2.946760 3.076419 0.000000 6.718941 3.374427 2.725908 5.189182 2.026909 3.223295 4.003923 6.878128 7.182930 7.754533 2.173755 2.875917 1.095257 4.273190 2.135713 2.648957 2.442656 3.259675 0.000000 2.831798 2.569625 3.351358 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-45.3431 6.8163 28.6130 -75.6723 -24.2371 -2.6066 -11.2538 -7.1941 18.5009 -4790.4257 -1056.9099 -470.1772 823.3638 263.4708 4.2111 47.0191 40.0753 -11.8818 -1254.4664 -970.7535 -249.3289 59.0979 -22.6905 13.7063 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 247.03256099999993 AuxInfo=1/0/N:16,14,15,12,13,11,7,6,3,5,2,8,9,10,4,1/E:(12,13)/CRV:3.3,8.1,14.1,16.4/rA:29P4OOOOO1OOOO1CCCCC3CHHHHHHHHHHHHH/rB:;;s1;;;;s1;s1;s1;s2;s3s11;s5s11;s4s12;s6s13;s7s15;s11;s12;s13;s14;s14;s2;s3;s16;s16;s5;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.650522 0.000000 4.411708 3.662761 0.000000 1.706567 4.318057 2.762635 0.000000 7.636011 2.818797 4.163691 6.107031 0.000000 8.444474 3.774818 4.712224 6.789944 2.633192 0.000000 8.058003 5.024247 4.575644 6.442636 4.879154 2.710144 0.000000 1.711484 5.851248 4.779250 2.601715 7.564133 8.874052 8.929974 0.000000 1.731392 5.545149 5.417390 2.753072 7.965237 8.736934 8.508130 2.615185 0.000000 1.578728 6.978365 5.185180 2.750488 8.847818 9.400401 8.606009 2.858315 2.805458 0.000000 5.288380 1.461566 2.418844 3.769626 2.377277 3.633043 4.716280 5.385774 5.634334 6.519596 0.000000 4.019158 2.404184 1.467365 2.377678 3.807538 4.481625 4.673634 4.437167 4.582628 5.103210 1.535551 0.000000 6.599264 2.475878 2.827324 4.970625 1.464547 2.411648 3.885170 6.745118 7.082140 7.678789 1.550717 2.619903 0.000000 2.791648 3.027053 2.467687 1.496772 4.858121 5.905689 6.140847 3.003934 3.299751 4.137023 2.518705 1.530403 3.919971 0.000000 7.242966 3.087156 3.457875 5.568185 2.440014 1.269159 2.459905 7.700271 7.646964 8.167603 2.646704 3.282206 1.533924 4.757177 0.000000 6.808875 3.775434 3.236938 5.150760 3.879507 2.408321 1.447908 7.566823 7.292438 7.495125 3.319043 3.243464 2.672171 4.733932 1.517979 0.000000 5.364776 2.123792 2.797861 4.003676 2.487104 4.402593 5.706885 5.105404 5.783282 6.677875 1.111873 2.171130 2.113251 2.635141 3.516583 4.317372 0.000000 4.191535 2.526004 2.127448 2.605652 4.275126 4.340966 4.110616 4.969472 4.542807 5.139846 2.177669 1.108554 3.039926 2.147611 3.187193 2.785810 3.077693 0.000000 6.627660 3.415335 2.464117 4.989676 2.133128 3.043767 4.119239 6.700706 7.366322 7.586667 2.167328 2.839597 1.110271 4.108873 2.135806 2.955983 2.423708 3.434509 0.000000 3.012275 2.765421 3.430379 2.149246 5.093752 6.129809 6.508869 3.254570 2.891235 4.481285 2.820707 2.187895 4.338882 1.103557 5.094280 5.144592 2.989583 2.468943 4.763997 0.000000 3.082381 3.511226 2.747226 2.119675 4.898839 6.360307 6.850342 2.668979 3.772531 4.448861 2.794000 2.197328 4.133218 1.103955 5.237726 5.411925 2.451153 3.088606 4.159122 1.818272 0.000000 6.560075 0.994231 4.368760 5.250896 2.342173 3.597819 5.346778 6.616881 6.419527 7.924133 1.982713 3.259960 2.547942 3.892465 3.205702 4.211004 2.370159 3.457294 3.565997 3.623507 4.204859 0.000000 3.791365 4.386794 0.993232 2.252801 5.148868 5.598214 5.106444 4.315852 5.002992 4.353526 3.266389 2.001768 3.812814 2.519547 4.333076 3.860403 3.587334 2.466570 3.429694 3.546727 2.828602 5.181017 0.000000 6.163843 3.330444 3.273862 4.588385 4.239598 3.018581 2.112959 7.052829 6.459669 6.884376 3.179518 2.879436 3.042850 4.222719 2.129259 1.114448 4.268966 2.104812 3.533449 4.467324 5.064664 3.932594 3.775597 0.000000 6.374205 4.213131 2.551748 4.706427 4.217764 3.214503 2.096663 7.111628 7.105521 6.934417 3.409900 3.022662 2.842651 4.481692 2.164647 1.104691 4.276150 2.756607 2.727159 5.104670 5.071737 4.745617 3.069480 1.787132 0.000000 8.437901 3.394607 4.820739 6.864688 1.000191 2.023236 4.579337 8.474478 8.725422 9.602929 3.159176 4.505902 1.999401 5.677240 2.325863 3.843622 3.446941 4.795724 2.657796 5.875495 5.816896 2.840060 5.809191 4.315534 4.346609 0.000000 8.734403 5.058685 5.181975 7.103557 4.643764 2.155342 0.996971 9.521146 9.080882 9.393891 4.903834 5.147722 3.921477 6.627572 2.395516 1.991177 5.868521 4.636525 4.294220 6.907848 7.299759 5.203866 5.825792 2.628866 2.836647 4.160153 0.000000 2.326234 6.646248 5.767043 3.526594 8.417396 9.801922 9.891305 0.989481 2.853562 3.214760 6.274774 5.388262 7.667188 3.916681 8.646086 8.530825 5.940806 5.891630 7.643649 4.010658 3.552926 7.377654 5.295217 7.983189 8.094371 9.341692 10.474938 0.000000 2.324167 6.019414 5.922859 3.284358 8.538944 9.055057 8.599687 3.510458 0.991471 2.933300 6.205399 5.087491 7.596354 3.984362 7.989416 7.489950 6.490914 4.842718 7.921323 3.548729 4.607441 6.921010 5.465514 6.581124 7.346005 9.233286 9.198570 3.701304 0.000000 0.9135474 0.1796862 0.1653166 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= 187 187 187 187 187 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 8001 NPrTT= 40277 LenC2= 6845 LenP2D= 21901. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 2.45D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 186 186 187 187 187 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1252.86406780868 -1253.04390106194 -0.179833253255 -1253.21134030453 -0.167439242591 -1251.72172752099 1.489612783540 -1253.33676501917 -1.615037498182 -1253.44664638379 -0.109881364615 -1253.46357035124 -0.016923967456 -1253.46681858903 -0.003248237786 -1253.46695467818 -0.000136089149 -1253.46695891223 -0.000004234053 -1253.46696656582 -0.000007653589 -1253.46696570195 0.000000863874 -1253.46696690233 -0.000001200382 -1253.46696693007 -0.000000027747 -1253.46696695529 -0.000000025213 -1253.46696695711 -0.000000001821 -1253.46696695727 -0.000000000161 -1253.46696695728 -0.000000000007 -1253.46696696 18 1.250240626664e+03 -5.693461708327e+03 1.821464193205e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 402653184 MDV= 223621271 LenX= 223621271 LenY= 223583194 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.60721642e+00 -2.61489735e+00 4.01444708e-01 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 15 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000649900 0.015642944 0.002885391 0.019476068 0.000900652 -0.027548270 0.013333298 0.024336180 0.013856417 0.025835585 0.017532628 0.010671940 0.012544120 -0.019064185 0.018649221 0.019393631 -0.008833278 -0.025067828 -0.005058605 0.026810204 -0.010831047 -0.008982995 -0.051043435 0.033746174 0.006698283 -0.023458368 -0.056996346 -0.048805088 0.065816408 0.011967593 -0.016425801 0.008726119 0.014578501 -0.007933159 -0.003916969 -0.007475913 0.001627253 0.004163547 -0.001493303 0.022526786 -0.016595705 -0.008185922 -0.026808424 0.006455031 0.013979418 0.005314172 -0.005505352 0.001088762 -0.000588413 -0.004395171 0.015543424 0.001608081 0.005886822 -0.000391317 -0.004715404 -0.000091822 0.005130649 0.000892736 -0.003705608 -0.009106510 -0.000830851 -0.010000927 0.005865507 -0.008581334 -0.010547843 -0.007117032 -0.005148733 -0.011061898 0.013699480 -0.008010250 0.002101387 0.003667399 -0.002374806 -0.005061046 0.016402427 0.001078094 -0.004370197 -0.018795165 0.015429414 -0.000700659 -0.007888091 -0.002155040 -0.001676646 0.005085029 0.000011483 0.001657184 -0.005920587 0.065816408 0.017167738 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1253.53768380727 -1253.53773737429 -0.000053567022 -1253.53773577597 0.000001598320 -1253.53773794953 -0.000002173563 -1253.53775575284 -0.000017803309 -1253.53775562216 0.000000130682 -1253.53775592240 -0.000000300245 -1253.53775598594 -0.000000063535 -1253.53775602485 -0.000000038914 -1253.53775602638 -0.000000001529 -1253.53775602638 0.000000000006 -1253.53775602640 -0.000000000027 -1253.53775603 12 1.248572536754e+03 -5.630510025349e+03 1.791112234926e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 402653184 MDV= 223621271 LenX= 223621271 LenY= 223583194 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= 18915 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 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 -76.555736 -18.828598 -18.826968 -18.826869 -18.803079 -18.785431 -18.781804 -18.781035 -18.779411 -18.766846 -10.022614 -9.984135 -9.983574 -9.983438 -9.981344 -9.967479 -6.524090 -4.740552 -4.740416 -4.739834 -1.022394 -1.005059 -0.973752 -0.967178 -0.962965 -0.949297 -0.940960 -0.932801 -0.913445 -0.742875 -0.711744 -0.669654 -0.633348 -0.603429 -0.565727 -0.530961 -0.525909 -0.506086 -0.500850 -0.489184 -0.468092 -0.460574 -0.449032 -0.438048 -0.425996 -0.419615 -0.415262 -0.393622 -0.388089 -0.379892 -0.366375 -0.353400 -0.348532 -0.344326 -0.324904 -0.323126 -0.321882 -0.313459 -0.302369 -0.291912 -0.290801 -0.276500 -0.270254 -0.264751 -0.250226 -0.245955 -0.238847 -0.227326 -0.101599 -0.091043 -0.020935 -0.011170 0.011433 0.028568 0.038289 0.051697 0.056051 0.064481 0.075424 0.082052 0.087639 0.094246 0.102310 0.110618 0.119711 0.126439 0.130172 0.146296 0.159817 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29.117896 29.117530 29.118306 29.118042 29.118165 29.118652 29.118510 15.955301 15.958784 15.957894 15.957080 15.957617 15.956783 15.610546 14.677893 14.677535 14.675555 2.495623 2.483460 2.526702 2.762118 2.515292 2.646443 2.608503 2.710199 2.868296 1.792029 1.749110 1.815059 2.032055 2.025371 1.608605 1.955644 1.811560 1.625466 1.669291 1.703566 1.382798 1.394114 1.864210 1.660785 2.231355 1.424186 1.574597 1.838563 1.916712 1.932259 1.891141 2.408513 1.901372 2.237274 2.257000 2.278087 2.179790 2.288293 2.160255 2.331051 2.252347 2.294438 2.339409 2.318239 2.256878 2.192089 2.245302 2.249520 2.074787 3.263272 2.594110 2.460488 2.010917 2.000075 2.080198 1.824102 1.937688 2.044577 1.829122 1.957298 1.754266 1.517305 2.020696 1.645754 1.730630 1.740699 1.598234 1.791951 1.799679 1.608102 1.577359 1.964511 2.057768 1.971194 1.858232 1.765520 1.931758 1.488481 1.618725 2.298279 2.034830 1.787876 2.217426 2.022395 1.830268 2.334765 2.338374 2.212890 2.354880 2.192282 2.196531 2.595594 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-0.444191 -0.682649 -0.667617 -0.574043 -0.095762 -0.055143 -0.190885 -0.303979 0.146577 -0.343520 0.231841 0.219920 0.271062 0.268096 0.252241 0.368366 0.383677 0.224191 0.270906 0.374078 0.363208 0.409709 0.400661 0.00000 -1.08292520e+00 -1.05861520e+00 -7.51331924e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7525 -2.6907 -1.9097 4.2969 -100.1627 -112.2780 -102.4583 4.9937 7.5645 -5.2852 4.8036 -7.3116 2.5080 4.9937 7.5645 -5.2852 7.0132 -21.7346 -48.6476 7.6217 -80.2838 -61.9499 30.2497 13.3528 -31.1915 33.4998 -5789.3601 -1154.9744 -449.7576 402.2924 273.2689 36.8396 -24.2013 145.5508 -33.8897 -1312.2530 -1083.3378 -230.5897 -185.2500 29.1235 -16.0302 0 -1253.537756 4.889E-9 4.245E-5 3.5713757,-5.4360102,1.8646345,3.7127032,5.6240081,-3.929413 C01 [X(C6H13O9P1)] -1.0829252 -1.0586152 -0.7513319 @ 0.000046345 -0.000017762 0.000135692 0.000015914 -0.000001828 -0.000013051 -0.000094927 -0.000064744 -0.000042607 -0.000104208 -0.000006973 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AuxInfo=1/0/N:16,14,15,12,13,11,7,6,3,5,2,8,9,10,4,1/E:(12,13)/CRV:3.3,8.1,14.1,16.4/rA:29P4OOOOO1OOOO1CCCCC3CHHHHHHHHHHHHH/rB:;;s1;;;;s1;s1;s1;s2;s3s11;s5s11;s4s12;s6s13;s7s15;s11;s12;s13;s14;s14;s2;s3;s16;s16;s5;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000151197 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C6H13O9P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 247.03256099999993 0 1 AuxInfo=1/0/N:16,14,15,12,13,11,7,6,3,5,2,8,9,10,4,1/E:(12,13)/CRV:3.3,8.1,14.1,16.4/rA:29P4OOOOO1OOOO1CCCCC3CHHHHHHHHHHHHH/rB:;;s1;;;;s1;s1;s1;s2;s3s11;s5s11;s4s12;s6s13;s7s15;s11;s12;s13;s14;s14;s2;s3;s16;s16;s5;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11409.inp" -scrdir="/scratch/" chk=000151197-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000151197 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 31 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000221 0.000063 0.099961 0.022735 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.456851e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1337.2875246993 194 448 194 68 68 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 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 247.03256099999993 AuxInfo=1/0/N:16,14,15,12,13,11,7,6,3,5,2,8,9,10,4,1/E:(12,13)/CRV:3.3,8.1,14.1,16.4/rA:29P4OOOOO1OOOO1CCCCC3CHHHHHHHHHHHHH/rB:;;s1;;;;s1;s1;s1;s2;s3s11;s5s11;s4s12;s6s13;s7s15;s11;s12;s13;s14;s14;s2;s3;s16;s16;s5;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.650523 0.000000 4.411708 3.662762 0.000000 1.706567 4.318058 2.762635 0.000000 7.636012 2.818797 4.163692 6.107032 0.000000 8.444474 3.774817 4.712224 6.789944 2.633192 0.000000 8.058003 5.024247 4.575644 6.442636 4.879154 2.710144 0.000000 1.711484 5.851249 4.779250 2.601714 7.564134 8.874051 8.929974 0.000000 1.731392 5.545149 5.417390 2.753071 7.965238 8.736933 8.508129 2.615185 0.000000 1.578727 6.978365 5.185180 2.750487 8.847818 9.400400 8.606009 2.858314 2.805458 0.000000 5.288380 1.461567 2.418844 3.769627 2.377277 3.633042 4.716280 5.385774 5.634334 6.519596 0.000000 4.019158 2.404185 1.467365 2.377678 3.807539 4.481625 4.673634 4.437166 4.582627 5.103210 1.535551 0.000000 6.599265 2.475878 2.827324 4.970625 1.464547 2.411647 3.885170 6.745119 7.082140 7.678789 1.550717 2.619903 0.000000 2.791649 3.027054 2.467687 1.496773 4.858121 5.905689 6.140846 3.003934 3.299751 4.137023 2.518705 1.530402 3.919971 0.000000 7.242967 3.087155 3.457875 5.568185 2.440014 1.269158 2.459905 7.700271 7.646964 8.167603 2.646703 3.282206 1.533923 4.757177 0.000000 6.808876 3.775434 3.236938 5.150760 3.879506 2.408320 1.447907 7.566823 7.292438 7.495125 3.319043 3.243464 2.672170 4.733931 1.517980 0.000000 5.364776 2.123792 2.797861 4.003677 2.487105 4.402593 5.706885 5.105403 5.783282 6.677875 1.111873 2.171131 2.113251 2.635141 3.516583 4.317372 0.000000 4.191535 2.526004 2.127448 2.605653 4.275126 4.340966 4.110616 4.969471 4.542807 5.139846 2.177669 1.108554 3.039926 2.147610 3.187193 2.785810 3.077693 0.000000 6.627661 3.415336 2.464117 4.989677 2.133129 3.043767 4.119239 6.700705 7.366321 7.586667 2.167328 2.839597 1.110272 4.108873 2.135807 2.955983 2.423708 3.434509 0.000000 3.012276 2.765421 3.430379 2.149247 5.093752 6.129809 6.508869 3.254570 2.891235 4.481285 2.820707 2.187895 4.338882 1.103556 5.094280 5.144592 2.989583 2.468943 4.763996 0.000000 3.082381 3.511227 2.747226 2.119676 4.898840 6.360307 6.850342 2.668979 3.772531 4.448861 2.794000 2.197328 4.133219 1.103955 5.237726 5.411926 2.451153 3.088606 4.159122 1.818272 0.000000 6.560076 0.994231 4.368760 5.250897 2.342174 3.597819 5.346777 6.616881 6.419527 7.924133 1.982714 3.259961 2.547942 3.892465 3.205701 4.211004 2.370160 3.457294 3.565997 3.623507 4.204860 0.000000 3.791365 4.386794 0.993232 2.252801 5.148869 5.598214 5.106444 4.315852 5.002991 4.353526 3.266389 2.001768 3.812815 2.519547 4.333077 3.860403 3.587334 2.466570 3.429694 3.546727 2.828603 5.181017 0.000000 6.163843 3.330443 3.273862 4.588385 4.239598 3.018580 2.112959 7.052829 6.459669 6.884376 3.179518 2.879436 3.042850 4.222718 2.129259 1.114448 4.268966 2.104812 3.533449 4.467324 5.064664 3.932593 3.775598 0.000000 6.374206 4.213131 2.551748 4.706428 4.217764 3.214503 2.096663 7.111629 7.105521 6.934417 3.409900 3.022662 2.842650 4.481692 2.164647 1.104691 4.276150 2.756608 2.727159 5.104671 5.071737 4.745617 3.069481 1.787133 0.000000 8.437902 3.394607 4.820739 6.864689 1.000191 2.023237 4.579337 8.474478 8.725422 9.602929 3.159176 4.505903 1.999401 5.677240 2.325863 3.843622 3.446942 4.795724 2.657797 5.875495 5.816897 2.840060 5.809191 4.315534 4.346608 0.000000 8.734403 5.058684 5.181975 7.103557 4.643763 2.155341 0.996971 9.521146 9.080881 9.393891 4.903833 5.147722 3.921476 6.627571 2.395516 1.991177 5.868521 4.636525 4.294220 6.907848 7.299759 5.203865 5.825792 2.628866 2.836647 4.160153 0.000000 2.326234 6.646248 5.767043 3.526594 8.417397 9.801922 9.891305 0.989482 2.853562 3.214760 6.274775 5.388262 7.667189 3.916681 8.646086 8.530825 5.940806 5.891630 7.643649 4.010659 3.552927 7.377654 5.295217 7.983190 8.094372 9.341693 10.474938 0.000000 2.324167 6.019414 5.922859 3.284358 8.538944 9.055056 8.599686 3.510457 0.991471 2.933299 6.205399 5.087490 7.596354 3.984361 7.989416 7.489950 6.490914 4.842717 7.921322 3.548729 4.607441 6.921010 5.465513 6.581123 7.346006 9.233286 9.198569 3.701304 0.000000 C6H13O9P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 247.03256099999993 AuxInfo=1/0/N:16,14,15,12,13,11,7,6,3,5,2,8,9,10,4,1/E:(12,13)/CRV:3.3,8.1,14.1,16.4/rA:29P4OOOOO1OOOO1CCCCC3CHHHHHHHHHHHHH/rB:;;s1;;;;s1;s1;s1;s2;s3s11;s5s11;s4s12;s6s13;s7s15;s11;s12;s13;s14;s14;s2;s3;s16;s16;s5;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9135475 0.1796862 0.1653166 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= 8001 NPrTT= 40277 LenC2= 6845 LenP2D= 21901. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 2.45D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 188 188 188 188 188 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1252.95308486210 -1253.10384294501 -0.150758082909 -1253.09421956260 0.009623382412 -1252.02008458263 1.074134979965 -1252.02005193976 0.000032642874 -1244.21955535473 7.800496585029 -1252.15425094384 -7.934695589107 -1250.25909937177 1.895151572073 -1253.43844804397 -3.179348672205 -1253.45667562622 -0.018227582254 -1253.52002506753 -0.063349441304 -1253.53572258557 -0.015697518043 -1253.53768334494 -0.001960759363 -1253.53773574571 -0.000052400776 -1253.53775314624 -0.000017400524 -1253.53775468422 -0.000001537987 -1253.53775481360 -0.000000129374 -1253.53775482908 -0.000000015486 -1253.53775483708 -0.000000007997 -1253.53775483884 -0.000000001765 -1253.53775483910 -0.000000000256 -1253.53775483909 0.000000000010 -1253.53775483912 -0.000000000030 -1253.53775484 23 1.248572553134e+03 -5.630510092111e+03 1.791112259438e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739574. IVT= 134164 IEndB= 134164 NGot= 939524096 MDV= 760491863 LenX= 760491863 LenY= 760453786 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= 18915 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182614099. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 9.52D-15 1.11D-09 XBig12= 1.66D+02 4.79D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.52D-15 1.11D-09 XBig12= 8.41D+01 3.42D+00. 87 vectors produced by pass 2 Test12= 9.52D-15 1.11D-09 XBig12= 1.44D-01 7.10D-02. 87 vectors produced by pass 3 Test12= 9.52D-15 1.11D-09 XBig12= 7.24D-05 1.07D-03. 66 vectors produced by pass 4 Test12= 9.52D-15 1.11D-09 XBig12= 1.31D-08 1.12D-05. 12 vectors produced by pass 5 Test12= 9.52D-15 1.11D-09 XBig12= 1.03D-12 1.33D-07. 2 vectors produced by pass 6 Test12= 9.52D-15 1.11D-09 XBig12= 3.07D-16 2.63D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 428 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 120.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 152.905 6.655 116.197 -3.708 -0.478 93.118 227.627 25.485 212.193 -13.353 -9.452 168.254 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1546.900S Sat Sep 2 18:01:49 2017 -76.55573 -18.82859 -18.82697 -18.82687 -18.80308 -18.78543 -18.78181 -18.78103 -18.77941 -18.76685 -10.02261 -9.98413 -9.98358 -9.98343 -9.98135 -9.96748 -6.52409 -4.74055 -4.74041 -4.73983 -1.02239 -1.00506 -0.97375 -0.96718 -0.96297 -0.94930 -0.94096 -0.93280 -0.91345 -0.74287 -0.71174 -0.66965 -0.63335 -0.60343 -0.56573 -0.53096 -0.52591 -0.50609 -0.50085 -0.48918 -0.46809 -0.46057 -0.44903 -0.43805 -0.42600 -0.41962 -0.41526 -0.39362 -0.38809 -0.37989 -0.36638 -0.35340 -0.34853 -0.34433 -0.32490 -0.32313 -0.32188 -0.31346 -0.30237 -0.29191 -0.29080 -0.27650 -0.27026 -0.26475 -0.25023 -0.24595 -0.23885 -0.22733 -0.10159 -0.09104 -0.02093 -0.01117 0.01143 0.02856 0.03829 0.05170 0.05605 0.06448 0.07542 0.08205 0.08764 0.09423 0.10232 0.11062 0.11971 0.12644 0.13017 0.14629 0.15981 0.16149 0.17300 0.17761 0.20355 0.21659 0.22978 0.24622 0.25870 0.27933 0.28852 0.29383 0.30975 0.32701 0.33894 0.34804 0.35776 0.38132 0.38310 0.39280 0.40161 0.40693 0.41633 0.42710 0.44787 0.45922 0.46989 0.48843 0.49924 0.50913 0.53977 0.57073 0.59228 0.59509 0.60245 0.61361 0.62497 0.63787 0.65754 0.67799 0.68666 0.70071 0.71670 0.72441 0.74564 0.75640 0.76518 0.79014 0.79662 0.80293 0.81783 0.82101 0.82872 0.83169 0.84276 0.88447 0.89095 0.89470 0.91624 0.92577 0.94338 0.94901 0.97536 0.99934 1.00551 1.01512 1.03269 1.04366 1.07065 1.09491 1.10564 1.13958 1.18660 1.20724 1.29496 1.31001 1.32590 1.34582 1.45412 1.51899 1.56546 1.65301 1.69331 1.72048 1.73308 1.76574 4.55270 4.57514 4.66710 6.11157 22.34977 22.47310 22.54073 22.58526 22.59608 22.62269 41.34444 41.39260 41.44723 41.46348 41.48719 41.49979 41.51575 41.51816 41.52657 166.45318 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 P O O O O O O O O O C C C C C C H H H H H H H H H H H H H 1.397784 -0.447289 -0.483450 -0.561353 -0.472491 -0.259803 -0.444169 -0.682656 -0.667603 -0.574088 -0.095768 -0.055292 -0.190874 -0.303963 0.146598 -0.343558 0.231859 0.219944 0.271015 0.268130 0.252227 0.368371 0.383688 0.224194 0.270901 0.374071 0.363215 0.409705 0.400655 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 P O O O O O O O O O C C C C C C 1.397784 -0.078917 -0.099762 -0.561353 -0.098420 -0.259803 -0.080955 -0.272951 -0.266948 -0.574088 0.136091 0.164652 0.080141 0.216394 0.146598 0.151537 0.00000 1.03059645e+00 -1.17222487e+00 6.49345213e-01 1.52905061e+02 6.65461328e+00 1.16196850e+02 -3.70829261e+00 -4.78227589e-01 9.31183959e+01 -8.2195 -0.0022 -0.0019 -0.0016 3.3193 5.2748 13.1993 27.3550 39.8650 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.0423 27.1883 39.7458 48.9892 69.9634 84.2181 103.3276 110.5414 116.1150 162.1510 171.1326 186.8460 219.2341 233.1060 249.7077 266.4645 294.2226 324.6711 343.6412 351.8522 375.1209 378.0570 383.5913 402.0847 424.3934 429.9103 476.0999 495.1459 509.1372 537.8886 573.7514 623.0558 653.3420 730.0839 742.5643 747.7217 803.1384 873.0944 922.5572 944.3291 953.9785 995.5732 1004.5432 1014.4827 1018.2518 1026.7156 1055.0211 1073.2834 1092.3893 1106.2801 1127.8909 1166.0520 1190.5813 1218.0173 1235.0740 1257.7380 1266.7922 1272.6641 1300.6686 1321.3438 1347.1543 1363.9692 1379.9821 1390.7057 1429.7476 1442.5033 1463.3389 1580.1600 2922.0674 2965.2827 2981.2869 3000.2269 3023.6077 3050.4396 3105.2098 3417.8999 3471.6274 3523.2501 3537.0008 3591.9325 3616.4842 6.6837 7.0829 7.0240 7.0466 6.0442 5.3021 3.6068 7.5724 4.2490 2.7625 2.5214 5.1932 4.2965 3.8434 3.3131 5.0081 2.6719 2.7332 7.3092 4.2450 1.7039 2.3779 2.3980 6.1670 1.8301 4.6233 1.3429 1.2398 3.0096 2.0830 1.6149 4.4261 8.1397 9.2487 6.8877 3.6511 5.0901 2.6320 3.5879 3.6874 7.1087 2.9309 1.3436 1.3231 3.5605 2.5981 2.0991 2.9189 6.9658 3.7051 2.3712 1.0880 1.1489 1.1739 1.1516 1.2129 1.3934 1.1610 1.3175 1.3026 1.2606 1.3158 1.3281 1.4875 1.9077 1.0833 1.0872 7.6475 1.0691 1.0823 1.0820 1.0837 1.0561 1.0892 1.1102 1.0642 1.0647 1.0647 1.0655 1.0663 1.0666 0.0007 0.0031 0.0065 0.0100 0.0174 0.0222 0.0227 0.0545 0.0338 0.0428 0.0435 0.1068 0.1217 0.1230 0.1217 0.2095 0.1363 0.1697 0.5085 0.3096 0.1413 0.2002 0.2079 0.5874 0.1942 0.5035 0.1793 0.1791 0.4597 0.3551 0.3132 1.0123 2.0471 2.9045 2.2376 1.2027 1.9345 1.1821 1.7992 1.9374 3.8117 1.7116 0.7988 0.8023 2.1751 1.6136 1.3766 1.9810 4.8975 2.6717 1.7773 0.8716 0.9595 1.0261 1.0350 1.1304 1.3175 1.1080 1.3133 1.3400 1.3479 1.4422 1.4902 1.6950 2.2976 1.3281 1.3717 11.2505 5.3784 5.6068 5.6660 5.7474 5.6888 5.9717 6.3073 7.3246 7.5604 7.7868 7.8535 8.1054 8.2193 1.6984 0.5703 0.9966 0.5757 1.1050 1.7561 11.5167 4.5854 10.1492 47.4119 32.5632 11.2951 0.9520 11.0363 38.9420 29.5553 19.1458 83.3275 55.4744 85.8126 93.8486 70.7603 25.8586 14.3821 28.3149 6.0288 104.5432 178.3163 26.1514 94.0224 86.6621 10.8061 47.1503 251.2226 149.0319 44.1108 50.1998 33.9391 53.4479 107.2681 169.7918 76.3752 22.0009 121.5887 85.6741 84.7740 25.1246 36.1947 208.5697 10.9814 9.3705 51.4239 32.2792 44.0007 38.3960 26.9435 93.3021 10.7413 25.6671 32.5383 21.7136 9.0928 67.9208 20.5743 1.0866 25.3579 16.5477 92.1716 40.9809 25.2144 6.7119 43.8238 17.1448 2.9312 10.3667 48.7182 21.3183 21.5369 34.3968 74.8830 81.1624 15 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.02 0.01 0.01 0.05 -0.10 -0.12 -0.02 0.00 -0.08 0.00 -0.05 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