Gaussian 09 GINC-KIMIK2027 CBGUSER 000078690 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 218.0993999999999 0 1 AuxInfo=1/0/N:15,16,12,13,8,9,10,11,14,7,3,4,5,6,1,2/E:(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.1,14.1/rA:25OOOO1O1O1NC3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;;s5s6;;s7s8;s1;s2s10;s8s10;s9s11;s3s4s8;s1;s2;s12;s13;s15;s15;s15;s16;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32687.inp" -scrdir="/scratch/" chk=000078690.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 000078690 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 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 3 4 5 6 7 8 8 8 9 10 10 11 12 13 15 15 15 16 16 16 10 15 11 16 14 25 14 7 7 9 9 12 14 13 11 12 13 17 18 19 20 21 22 23 24 1.3621 1.4263 1.3626 1.4262 1.3598 0.981 1.2332 1.2534 1.2533 1.4228 1.3949 1.3948 1.4581 1.3949 1.395 1.3948 1.3949 1.0877 1.0875 1.0947 1.0947 1.0934 1.0945 1.0945 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 14 5 5 6 9 9 12 7 7 8 1 1 11 2 2 10 8 8 10 9 9 11 3 3 4 1 1 1 19 19 20 2 2 2 22 22 23 1 2 3 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 15 16 25 6 9 9 12 14 14 8 13 13 11 12 12 10 13 13 10 17 17 11 18 18 4 8 8 19 20 21 20 21 21 22 23 24 23 24 24 117.0317 117.0194 111.8568 122.2571 118.8672 118.8757 120.0027 121.5708 118.4265 121.0894 118.9059 120.0047 120.5501 119.4479 120.0021 120.5363 119.4637 120.0 119.9992 120.3139 119.6868 119.9913 121.8667 118.1419 122.3843 112.3338 125.2819 110.4975 110.616 108.2656 110.0877 108.6635 108.6473 110.5009 110.62 108.2543 110.0985 108.6613 108.6419 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 10 10 10 16 16 11 11 11 25 25 5 5 6 6 12 12 14 14 9 9 14 14 9 9 12 12 7 7 8 8 1 1 12 12 1 1 11 11 2 2 10 10 1 1 1 1 1 2 2 2 2 2 3 3 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 10 10 15 15 15 11 11 16 16 16 14 14 9 9 9 9 9 9 9 9 12 12 12 12 14 14 14 14 13 13 13 13 11 11 11 11 12 12 12 12 13 13 13 13 11 12 19 20 21 10 13 22 23 24 4 8 8 13 8 13 7 13 7 13 10 17 10 17 3 4 3 4 11 18 11 18 2 13 2 13 8 17 8 17 9 18 9 18 89.9986 -90.0074 61.4826 -60.6848 -179.6258 89.9981 -89.9398 61.504 -60.6823 -179.6121 -0.0523 179.9995 -179.9775 -0.0086 0.0139 179.9828 179.9694 0.0008 -0.0151 -179.9838 0.0054 -179.9454 179.9904 0.0396 -90.0705 89.983 89.9447 -90.0018 -179.9708 0.0736 -0.0015 -179.9571 0.0665 -179.9959 -179.9275 0.0102 179.9951 -0.0538 -0.0109 179.9403 179.9344 -0.1084 -0.004 179.9533 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 118 150 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 25 25 25 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= 6555 NPrTT= 34293 LenC2= 5940 LenP2D= 20111. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 2.44D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00124 0.00355 0.00544 0.01105 0.01596 0.01614 0.01944 0.01984 0.02156 0.02162 0.02169 0.02197 0.02240 0.02354 0.03799 0.03994 0.04853 0.09332 0.10192 0.10253 0.10717 0.10800 0.13073 0.15788 0.15824 0.15914 0.15961 0.16019 0.16045 0.16212 0.16294 0.20807 0.21215 0.23499 0.23976 0.24609 0.24809 0.25008 0.25052 0.25241 0.25680 0.26800 0.30030 0.34226 0.34276 0.34292 0.34418 0.34433 0.34787 0.35078 0.35273 0.35596 0.37412 0.39169 0.41189 0.41606 0.42440 0.45467 0.46386 0.47994 0.49032 0.50226 0.51174 0.51847 0.52822 0.53278 0.77340 0.82134 0.90685 RFO step: Lambda=-1.75496666D-07. 1 2 3 0.00195184 0.00000313 0.00000000 0.00000229 0.00000008 0.00000008 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 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 2.64708 2.81060 2.65566 2.80986 2.63521 1.88039 2.36144 2.43978 2.43880 2.79969 2.68238 2.66542 2.83461 2.65957 2.70334 2.66859 2.66029 2.06686 2.06526 2.08832 2.08528 2.07766 2.08854 2.08728 2.07791 2.02809 2.00940 1.91581 2.17216 2.05511 2.05500 2.05882 2.17912 2.04313 2.11403 2.04163 2.12280 2.14570 2.05107 2.08573 2.13873 2.05907 2.08522 2.12005 2.09470 2.06790 2.09282 2.09956 2.09007 2.15131 1.94722 2.17984 1.90950 1.94330 1.83270 1.91904 1.92124 1.93639 1.91438 1.94153 1.83496 1.91846 1.92086 1.93219 1.01925 -2.16219 1.16201 -0.96279 -3.05964 1.10925 -2.05178 1.12940 -0.99681 -3.08904 -0.15713 3.08514 2.71816 -0.52609 -0.46732 2.57162 3.02506 -0.00908 -0.18845 3.06060 0.02291 3.12881 -3.05242 0.05348 -0.82545 2.41880 2.24482 -0.79412 -3.02366 0.07667 0.01473 3.11506 -0.01383 -3.13570 -3.11481 0.04650 3.13816 0.03172 -0.04186 3.13489 3.12721 0.02665 -0.03320 -3.13376 0.00007 0.00010 -0.00006 0.00008 0.00005 -0.00003 -0.00002 -0.00015 -0.00013 -0.00001 -0.00001 0.00003 -0.00004 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00007 0.00000 0.00000 0.00003 0.00002 -0.00006 0.00001 -0.00001 0.00000 -0.00002 0.00004 -0.00002 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00002 0.00000 -0.00002 -0.00002 -0.00002 0.00004 -0.00002 -0.00002 0.00000 0.00004 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00003 0.00000 0.00000 0.00003 0.00002 0.00003 0.00000 0.00002 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00003 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00020 -0.00002 -0.00004 0.00001 0.00018 -0.00003 -0.00017 -0.00007 0.00005 -0.00016 -0.00013 0.00001 -0.00007 0.00013 -0.00005 -0.00010 -0.00005 -0.00003 -0.00005 -0.00004 0.00000 0.00000 -0.00003 -0.00008 -0.00002 -0.00027 0.00028 0.00005 -0.00013 0.00017 -0.00003 -0.00001 -0.00029 0.00032 -0.00013 0.00004 0.00010 -0.00012 -0.00003 0.00016 0.00016 -0.00012 -0.00005 -0.00010 0.00017 -0.00008 -0.00011 -0.00016 0.00026 0.00000 -0.00025 0.00020 -0.00003 -0.00004 0.00015 0.00015 -0.00008 -0.00016 -0.00013 0.00004 0.00003 0.00009 -0.00007 0.00003 0.00072 0.00084 0.00115 0.00101 0.00112 -0.00105 -0.00124 0.00192 0.00187 0.00179 -0.00068 -0.00015 0.00209 0.00226 0.00222 0.00238 0.00033 0.00016 0.00057 0.00040 -0.00010 -0.00022 -0.00029 -0.00041 -0.00349 -0.00292 -0.00327 -0.00270 -0.00025 -0.00030 -0.00009 -0.00014 0.00004 0.00023 -0.00009 0.00011 -0.00015 -0.00004 -0.00003 0.00008 0.00014 0.00020 -0.00004 0.00002 0.00020 0.00021 -0.00017 0.00016 0.00010 -0.00003 0.00002 -0.00013 -0.00013 0.00008 0.00003 0.00006 -0.00009 -0.00003 0.00000 -0.00004 0.00008 0.00001 0.00002 -0.00001 0.00001 0.00002 -0.00001 -0.00003 0.00000 -0.00043 0.00013 -0.00009 0.00014 -0.00008 -0.00006 -0.00001 0.00011 -0.00012 0.00009 -0.00005 -0.00005 -0.00018 0.00015 0.00003 0.00013 -0.00006 -0.00007 0.00002 -0.00016 0.00014 0.00008 0.00003 -0.00012 -0.00002 -0.00002 0.00012 -0.00003 -0.00011 -0.00004 0.00020 0.00002 -0.00005 -0.00014 -0.00008 -0.00008 0.00020 0.00003 0.00006 0.00158 0.00154 0.00043 0.00027 0.00041 -0.00117 -0.00138 0.00149 0.00139 0.00141 0.00082 -0.00004 -0.00091 -0.00100 -0.00097 -0.00106 -0.00029 -0.00020 -0.00063 -0.00053 0.00013 0.00018 0.00043 0.00047 0.00250 0.00163 0.00217 0.00131 0.00016 0.00027 0.00008 0.00019 -0.00043 -0.00022 -0.00038 -0.00017 0.00010 0.00006 0.00005 0.00001 0.00031 0.00020 0.00010 -0.00001 0.00040 0.00019 -0.00021 0.00017 0.00028 -0.00006 -0.00015 -0.00020 -0.00008 -0.00008 -0.00009 0.00006 -0.00016 0.00009 -0.00005 -0.00014 0.00002 -0.00002 -0.00003 -0.00005 0.00001 0.00002 -0.00005 -0.00011 -0.00001 -0.00070 0.00040 -0.00004 0.00000 0.00009 -0.00009 -0.00002 -0.00018 0.00019 -0.00004 -0.00001 0.00005 -0.00030 0.00011 0.00019 0.00029 -0.00018 -0.00012 -0.00008 0.00002 0.00006 -0.00002 -0.00012 0.00015 -0.00002 -0.00027 0.00033 -0.00006 -0.00015 0.00011 0.00035 -0.00006 -0.00021 -0.00028 -0.00004 -0.00005 0.00029 -0.00004 0.00009 0.00230 0.00238 0.00158 0.00127 0.00154 -0.00222 -0.00262 0.00341 0.00326 0.00320 0.00014 -0.00018 0.00118 0.00126 0.00125 0.00132 0.00004 -0.00003 -0.00006 -0.00013 0.00003 -0.00004 0.00013 0.00007 -0.00099 -0.00129 -0.00110 -0.00140 -0.00008 -0.00002 -0.00001 0.00005 -0.00040 0.00001 -0.00047 -0.00006 -0.00004 0.00002 0.00002 0.00008 0.00045 0.00040 0.00007 0.00001 2.64748 2.81079 2.65545 2.81003 2.63549 1.88033 2.36129 2.43958 2.43873 2.79961 2.68229 2.66549 2.83445 2.65967 2.70329 2.66845 2.66031 2.06684 2.06523 2.08826 2.08529 2.07768 2.08849 2.08717 2.07790 2.02739 2.00981 1.91577 2.17217 2.05520 2.05490 2.05880 2.17895 2.04333 2.11400 2.04162 2.12285 2.14541 2.05118 2.08592 2.13902 2.05890 2.08510 2.11997 2.09472 2.06796 2.09280 2.09944 2.09022 2.15129 1.94695 2.18017 1.90944 1.94315 1.83281 1.91939 1.92118 1.93618 1.91410 1.94149 1.83491 1.91875 1.92081 1.93229 1.02155 -2.15981 1.16359 -0.96152 -3.05810 1.10704 -2.05439 1.13281 -0.99355 -3.08585 -0.15700 3.08496 2.71934 -0.52483 -0.46607 2.57294 3.02510 -0.00911 -0.18851 3.06047 0.02293 3.12877 -3.05229 0.05354 -0.82644 2.41751 2.24372 -0.79552 -3.02374 0.07665 0.01471 3.11511 -0.01422 -3.13569 -3.11529 0.04643 3.13811 0.03174 -0.04184 3.13498 3.12766 0.02705 -0.03314 -3.13375 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000146 0.000030 0.006989 0.001952 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.373786e-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 1 1 2 2 3 3 4 5 6 7 8 8 8 9 10 10 11 12 13 15 15 15 16 16 16 10 15 11 16 14 25 14 7 7 9 9 12 14 13 11 12 13 17 18 19 20 21 22 23 24 1.4008 1.4873 1.4053 1.4869 1.3945 0.9951 1.2496 1.2911 1.2906 1.4815 1.4195 1.4105 1.5 1.4074 1.4305 1.4122 1.4078 1.0937 1.0929 1.1051 1.1035 1.0995 1.1052 1.1045 1.0996 -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 = -0.0001|-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 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 10 11 14 5 5 6 9 9 12 7 7 8 1 1 11 2 2 10 8 8 10 9 9 11 3 3 4 1 1 1 19 19 20 2 2 2 22 22 23 1 2 3 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 15 16 25 6 9 9 12 14 14 8 13 13 11 12 12 10 13 13 10 17 17 11 18 18 4 8 8 19 20 21 20 21 21 22 23 24 23 24 24 116.2009 115.1304 109.7677 124.4559 117.7491 117.7426 117.9618 124.8546 117.063 121.1252 116.9767 121.6274 122.9398 117.5176 119.5036 122.54 117.9763 119.4745 121.4697 120.0176 118.482 119.9098 120.2959 119.7522 123.2612 111.5675 124.8957 109.4063 111.343 105.0062 109.9529 110.079 110.9469 109.6858 111.2417 105.1355 109.9195 110.057 110.7065 -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|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 10 10 10 16 16 11 11 11 25 25 5 5 6 6 12 12 14 14 9 9 14 14 9 9 12 12 7 7 8 8 1 1 12 12 1 1 11 11 2 2 10 1 1 1 1 1 2 2 2 2 2 3 3 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 10 10 15 15 15 11 11 16 16 16 14 14 9 9 9 9 9 9 9 9 12 12 12 12 14 14 14 14 13 13 13 13 11 11 11 11 12 12 12 12 13 13 13 11 12 19 20 21 10 13 22 23 24 4 8 8 13 8 13 7 13 7 13 10 17 10 17 3 4 3 4 11 18 11 18 2 13 2 13 8 17 8 17 9 18 9 58.3989 -123.8842 66.5782 -55.1639 -175.3044 63.5555 -117.5581 64.7099 -57.1129 -176.9891 -9.0031 176.7656 155.739 -30.1425 -26.7754 147.343 173.323 -0.5201 -10.7973 175.3596 1.3125 179.2676 -174.8911 3.064 -47.2946 138.5869 128.6187 -45.4999 -173.243 4.393 0.8438 178.4799 -0.7921 -179.6624 -178.4656 2.6641 179.8031 1.8175 -2.3984 179.616 179.1759 1.5269 -1.9025 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 218.0993999999999 AuxInfo=1/0/N:15,16,12,13,8,9,10,11,14,7,3,4,5,6,1,2/E:(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.1,14.1/rA:25OOOO1O1O1NC3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;;s5s6;;s7s8;s1;s2s10;s8s10;s9s11;s3s4s8;s1;s2;s12;s13;s15;s15;s15;s16;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.779665 0.000000 5.429591 6.254902 0.000000 5.548217 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81902 -18.80394 -18.80309 -18.80070 -18.79993 -18.77164 -14.22337 -10.05139 -9.99815 -9.99400 -9.98767 -9.96256 -9.96121 -9.95781 -9.94613 -9.94579 -1.15459 -1.04301 -1.01868 -0.99756 -0.98434 -0.95385 -0.84781 -0.77126 -0.74555 -0.69538 -0.67170 -0.64538 -0.60983 -0.59347 -0.54994 -0.51815 -0.50295 -0.49960 -0.49678 -0.48571 -0.45160 -0.44899 -0.43745 -0.42821 -0.42438 -0.42071 -0.41820 -0.41053 -0.39435 -0.38102 -0.36862 -0.34342 -0.32519 -0.32031 -0.28963 -0.27593 -0.26875 -0.26566 -0.25472 -0.25442 -0.24596 -0.24019 -0.23390 -0.13965 -0.07697 -0.05624 -0.04918 0.02345 0.04106 0.06188 0.07021 0.07957 0.09648 0.10281 0.11578 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AuxInfo=1/0/N:15,16,12,13,8,9,10,11,14,7,3,4,5,6,1,2/E:(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.1,14.1/rA:25OOOO1O1O1NC3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;;s5s6;;s7s8;s1;s2s10;s8s10;s9s11;s3s4s8;s1;s2;s12;s13;s15;s15;s15;s16;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.948184 0.000000 5.836446 6.388858 0.000000 5.252047 6.553031 2.327580 0.000000 6.409279 5.035211 3.975024 5.361841 0.000000 6.372325 5.927270 2.790074 3.617283 2.284254 0.000000 5.689859 4.869348 3.012341 4.107671 1.291077 1.290560 0.000000 3.714222 4.258400 2.394262 2.440547 3.639451 2.869304 2.526636 0.000000 4.213333 3.704385 2.993930 3.654494 2.375499 2.374987 1.481532 1.419457 0.000000 1.400773 2.486776 4.693013 4.390177 5.026080 5.015446 4.290643 2.462378 2.813828 0.000000 2.487540 1.405313 5.027501 5.165177 4.195409 4.737359 3.764104 2.853780 2.436881 1.430544 0.000000 2.405041 3.759050 3.512601 2.997299 4.788690 4.235048 3.795050 1.410481 2.425248 1.412160 2.455691 0.000000 3.753410 2.410977 4.316629 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7.007918 6.999563 6.775470 7.417794 6.438927 5.036602 5.052696 2.728958 2.822581 4.019095 4.124244 6.357045 1.103483 2.841387 4.461992 4.662061 1.808636 0.000000 2.065833 3.895220 7.584170 7.118635 8.102035 8.331225 7.540324 5.650369 6.069970 3.328983 4.051186 4.348878 5.411046 6.761033 1.099450 3.907394 4.354812 6.138524 1.806727 1.814918 0.000000 3.800056 2.130622 7.399233 7.066507 5.835263 6.363364 5.556099 5.089404 4.578117 3.525402 2.757254 4.618130 3.468586 6.510691 4.386765 1.105208 5.400552 3.551737 5.288217 3.882317 4.860392 0.000000 2.463997 2.149647 7.415276 6.892608 6.705008 7.047526 6.248691 5.057918 4.964921 2.851754 2.725054 4.131212 3.974681 6.446232 2.888659 1.104542 4.661937 4.421367 3.927594 2.583589 3.143013 1.809231 0.000000 3.948545 2.067314 8.345680 8.212206 6.807122 7.668898 6.689310 6.089611 5.600474 4.067773 3.326166 5.416731 4.314684 7.571227 3.892206 1.099584 6.135073 4.327759 4.826212 3.086419 4.221498 1.806691 1.813276 0.000000 6.652574 7.361867 0.995061 2.423804 4.724262 3.285107 3.783467 3.262024 3.929550 5.573901 5.988208 4.310098 5.282979 1.968083 7.516139 8.319749 4.401517 5.984259 7.109904 7.921603 8.388146 8.299608 8.302622 9.296678 0.000000 0.8296805 0.3600729 0.2728314 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= 174 174 174 174 174 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 6555 NPrTT= 34293 LenC2= 5906 LenP2D= 19987. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 2.97D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 173 173 173 173 173 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -852.897264592847 -852.928977620481 -0.031713027634 -851.498573493369 1.430404127112 -853.059948338940 -1.561374845572 -853.037160724319 0.022787614621 -853.196842745629 -0.159682021309 -853.252377939596 -0.055535193967 -853.292275589289 -0.039897649693 -853.294833791573 -0.002558202284 -853.295129710244 -0.000295918671 -853.295148588403 -0.000018878160 -853.295154324346 -0.000005735943 -853.294983104686 0.000171219660 -853.294980542641 0.000002562046 -853.294983510921 -0.000002968280 -853.294983483000 0.000000027921 -853.294983629803 -0.000000146803 -853.294983647086 -0.000000017284 -853.294983648169 -0.000000001083 -853.294983648198 -0.000000000029 -853.294983648198 -0.000000000001 -853.294983648 21 8.509323156917e+02 -4.259519157496e+03 1.425602758968e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889714. IVT= 115788 IEndB= 115788 NGot= 939524096 MDV= 812501963 LenX= 812501963 LenY= 812469838 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.04240773e+00 9.92808330e-01 -4.47474948e-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 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.016571314 0.004626499 0.029801049 0.018314574 -0.004133669 -0.031164636 0.008291999 0.007261465 -0.027711773 -0.008020043 0.010234022 0.027041133 0.009829439 -0.050267608 -0.007832426 -0.043761908 0.028078382 0.004271758 0.002906281 -0.001751889 -0.001762853 0.006722566 0.004846531 -0.001806834 0.025375242 0.004878883 -0.000200101 -0.008049422 0.011767438 -0.002241872 -0.013618405 -0.011323645 0.003905840 -0.005276526 0.003552250 0.000266187 0.004962875 -0.010705612 0.000047893 -0.019772838 -0.001560777 0.004582028 0.010055945 0.006623228 -0.016468835 0.009833992 -0.005693843 0.016002911 0.000908444 0.003962794 0.000651140 -0.003318776 -0.003821736 -0.000779489 -0.005324151 0.005351453 -0.005658515 0.001397475 -0.005090574 -0.006629175 0.003356759 0.001666496 0.003954651 -0.004991156 -0.005802061 0.005782018 0.001133582 0.005232423 0.006932778 0.003405381 -0.001470302 -0.003941842 -0.010932642 0.003539855 0.002958964 0.050267608 0.013147261 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -853.319624089844 -853.319641300062 -0.000017210218 -853.319640232167 0.000001067896 -853.319641296551 -0.000001064384 -853.319641522207 -0.000000225656 -853.319641581046 -0.000000058839 -853.319641583112 -0.000000002066 -853.319641583332 -0.000000000220 -853.319641583338 -0.000000000006 -853.319641583358 -0.000000000019 -853.319641583 10 8.496620519818e+02 -4.215607444959e+03 1.404567356833e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889714. IVT= 115788 IEndB= 115788 NGot= 939524096 MDV= 812501963 LenX= 812501963 LenY= 812469838 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= 15931 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 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 -18.820896 -18.816261 -18.813626 -18.806524 -18.805230 -18.780314 -14.216347 -10.057013 -10.003463 -10.002182 -9.992135 -9.967804 -9.966318 -9.966292 -9.950562 -9.948525 -1.114998 -1.029621 -0.999976 -0.979314 -0.959915 -0.950364 -0.833176 -0.752813 -0.736885 -0.684694 -0.661759 -0.637788 -0.611780 -0.579974 -0.548500 -0.510039 -0.498649 -0.489102 -0.475480 -0.467302 -0.444496 -0.440817 -0.429115 -0.427189 -0.424107 -0.422981 -0.411425 -0.400365 -0.395332 -0.384368 -0.364329 -0.346237 -0.331521 -0.323299 -0.291319 -0.289860 -0.272933 -0.268817 -0.260123 -0.250667 -0.248257 -0.240732 -0.232240 -0.142113 -0.094637 -0.067627 -0.038119 0.001061 0.027578 0.033329 0.052972 0.059963 0.086336 0.100997 0.110152 0.122621 0.130491 0.136080 0.138394 0.139930 0.146509 0.158975 0.164300 0.171034 0.190105 0.196475 0.200044 0.212916 0.222394 0.230820 0.239482 0.245990 0.258547 0.264438 0.275717 0.282182 0.298226 0.310446 0.319520 0.323920 0.334781 0.349764 0.356761 0.368345 0.377865 0.390132 0.401132 0.407462 0.410841 0.430520 0.437397 0.461874 0.465695 0.490021 0.500960 0.522715 0.538266 0.559117 0.565910 0.580226 0.588693 0.594338 0.601112 0.621566 0.636363 0.656696 0.676884 0.717011 0.723585 0.738824 0.761007 0.776290 0.793416 0.799963 0.816040 0.832585 0.854391 0.869108 0.877738 0.892499 0.908205 0.914778 0.931821 0.946013 0.969843 0.999352 1.010330 1.041945 1.051067 1.055685 1.062737 1.095594 1.114370 1.118425 1.143601 1.153820 1.182527 1.269551 1.329143 1.377815 1.544182 1.564140 1.671007 1.696485 1.730832 1.752637 22.220589 22.457941 22.483815 22.508901 22.527416 22.558640 22.643533 22.667001 22.748701 31.328335 41.436066 41.444253 41.514304 41.523134 41.535528 41.551646 29.115953 29.117193 29.117349 29.116637 29.116866 29.116922 22.046989 15.956668 15.955679 15.955573 15.953612 15.953063 15.958333 15.958533 15.952716 15.953087 2.495593 2.513293 2.437071 2.625687 2.819888 2.852737 1.647816 1.886256 1.727651 1.804910 1.663402 1.888133 1.810655 1.681742 1.970388 1.921318 1.623479 2.084495 1.802340 1.747058 2.192589 1.310632 1.314531 2.015522 1.372903 2.109046 1.459226 1.290746 1.533645 1.552355 1.395438 2.260017 1.802686 1.782565 2.084160 2.319881 1.823586 2.406402 2.335095 2.371968 2.329385 2.244770 2.174795 2.521594 1.976184 1.820816 2.204069 2.101907 2.057939 1.719314 2.648429 1.796675 1.561350 2.307108 1.227757 1.809444 1.677082 2.068044 1.445935 1.356307 2.149566 1.389352 1.519883 2.219814 1.750843 2.589949 1.702067 1.755443 1.810634 1.628892 1.620050 1.451787 2.015053 1.475905 2.078547 2.043950 1.620820 1.990150 2.014629 1.855973 1.694939 2.028371 1.999841 2.093197 1.809413 1.843157 1.984054 1.927484 2.436450 2.033640 2.677935 1.675527 1.992953 2.140952 2.387975 2.086910 2.033996 3.169935 3.151293 2.125109 2.524446 2.280696 2.483011 2.462090 2.529529 2.440794 2.462821 2.453119 2.318662 2.453764 2.548794 2.644581 2.619977 2.597968 2.689420 2.592062 2.906487 2.707632 2.766017 2.824118 2.731857 2.694791 2.758515 2.640152 2.784449 2.934465 2.921855 2.737676 2.864362 2.714375 2.738487 2.736476 2.664346 2.636248 3.038528 2.753188 2.669727 2.855219 3.421949 3.303729 4.957275 4.800868 5.259781 5.369588 5.428719 5.340666 57.408790 57.406658 57.391177 57.392592 57.401439 57.406618 57.397286 57.398646 57.386060 80.067471 105.855261 105.851681 105.842952 105.841725 105.839987 105.838748 8.496620519818D+02 PT3462.800S 2017-06-12T14:21:52.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O O O O N C C C C C C C C C H H H H H H H H H -0.259638 -0.265879 -0.387471 -0.201528 -0.194731 -0.174910 0.029909 0.352711 0.255896 0.223721 0.257253 -0.478614 -0.525366 0.042655 -0.532564 -0.532441 0.279535 0.310190 0.222029 0.241726 0.242072 0.222832 0.238603 0.241307 0.392701 0.00000 -18.78031 -14.21635 -10.05701 -10.00346 -10.00218 -9.99214 -9.96780 -9.96632 -9.96629 -9.95056 -9.94852 -1.11500 -1.02962 -0.99998 -0.97931 -0.95991 -0.95036 -0.83318 -0.75281 -0.73689 -0.68469 -0.66176 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 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 1.13233 0.85941 0.94162 0.91345 1.04565 1.26077 1.12078 0.22786 0.41641 0.36554 1.13233 0.85941 0.94132 0.91658 1.04704 1.27835 1.10051 0.23792 0.42954 0.34958 1.13237 0.85937 0.95480 0.88910 1.05059 1.24090 1.15416 0.26393 0.46898 0.39237 1.13255 0.85913 0.97805 0.86431 1.22864 1.04441 1.09610 0.41868 0.29456 0.30403 1.13277 0.85882 0.99233 0.93095 1.32600 0.95505 1.00203 0.43932 0.25351 0.30450 1.13277 0.85880 0.99272 0.93466 1.03808 1.22564 1.01823 0.27763 0.39756 0.31262 1.15966 0.83050 0.89351 0.64798 0.98444 0.97125 0.95424 0.16907 0.17992 0.19078 1.17430 0.81389 0.75508 0.43389 0.91153 0.89942 0.80878 -0.04640 -0.19410 0.18233 1.17436 0.81385 0.76224 0.40162 0.83138 0.89099 0.85604 -0.08201 -0.15229 0.17980 1.17443 0.81391 0.77007 0.33204 0.83511 0.87889 0.82208 -0.05594 0.01549 0.19150 1.17441 0.81394 0.76659 0.33770 0.82317 0.88461 0.83331 -0.05815 -0.02899 0.19427 1.17436 0.81394 0.75071 0.60302 0.89920 0.94929 0.77405 0.10342 0.21332 0.21694 1.17434 0.81396 0.75176 0.58695 0.89984 0.95651 0.77339 0.13804 0.19384 0.21196 1.17461 0.81387 0.80574 0.24688 0.84686 0.80984 0.78702 0.15344 0.16884 0.08784 1.17437 0.81431 0.74783 0.70342 0.84029 0.98552 0.80059 0.14762 0.19130 0.12413 1.17438 0.81431 0.74755 0.70202 0.86963 0.97973 0.77616 0.16319 0.19116 0.11145 0.50599 0.20078 0.50178 0.19565 0.51190 0.25349 0.50945 0.23035 0.51293 0.24560 0.51192 0.25333 0.51028 0.23559 0.51294 0.24490 0.47052 0.13792 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 O O O O O O N C C C C C C C C C H H H H H H H H H -0.283820 -0.292592 -0.406564 -0.220462 -0.195282 -0.188717 0.018655 0.261274 0.324012 0.222421 0.259138 -0.498246 -0.500588 0.105064 -0.529390 -0.529587 0.293225 0.302568 0.234612 0.260205 0.241468 0.234757 0.254129 0.242160 0.391559 0.00000 2.32363658e+00 5.98154589e-01 -2.93780546e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.9061 1.5204 -0.7467 6.1442 -80.5742 -95.4700 -96.6763 -7.4976 4.5626 -11.9940 10.3326 -4.5632 -5.7695 -7.4976 4.5626 -11.9940 52.0947 -5.4046 5.9951 25.2700 35.4790 -13.7394 11.3110 -8.6012 -3.0913 2.6688 -2754.8967 -1334.6772 -312.8985 -149.6841 65.1027 -19.0627 -133.5158 -15.9945 -85.3206 -733.1330 -607.0337 -288.6125 -134.2626 13.8272 12.7434 0 -853.3196416 5.431E-9 5.261E-5 7.6820691,-3.3926197,-4.2894494,-5.574267,3.3921953,-8.9172606 C01 [X(C9H9N1O6)] 2.3236366 0.5981546 -0.2937805 @ -0.000005392 0.000042411 0.000130915 -0.000119830 -0.000002382 -0.000054857 -0.000069307 -0.000029165 -0.000025399 -0.000032880 -0.000023818 -0.000012394 0.000003636 0.000115658 0.000084644 0.000119709 0.000001587 -0.000077691 -0.000104477 -0.000116306 -0.000037836 -0.000058492 -0.000021948 0.000003168 -0.000061543 -0.000005248 0.000017660 -0.000073965 -0.000042750 -0.000034280 0.000113340 -0.000006635 0.000011617 0.000062055 0.000017426 -0.000020077 -0.000002695 0.000014120 -0.000003365 0.000106305 0.000036717 0.000052816 0.000044396 -0.000007802 -0.000148362 0.000062273 0.000020703 0.000113622 -0.000021747 -0.000002413 0.000000145 0.000010433 0.000002933 -0.000003515 -0.000001008 0.000022998 0.000030174 0.000000242 0.000000196 0.000025764 0.000005644 -0.000005675 0.000007918 -0.000001316 -0.000016993 -0.000026565 -0.000006451 -0.000002371 -0.000017881 0.000000880 0.000008028 -0.000003410 0.000030191 0.000000730 -0.000012812 218.0993999999999 AuxInfo=1/0/N:15,16,12,13,8,9,10,11,14,7,3,4,5,6,1,2/E:(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.1,14.1/rA:25OOOO1O1O1NC3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;;s5s6;;s7s8;s1;s2s10;s8s10;s9s11;s3s4s8;s1;s2;s12;s13;s15;s15;s15;s16;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000078690 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C9H9NO6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 218.0993999999999 0 1 AuxInfo=1/0/N:15,16,12,13,8,9,10,11,14,7,3,4,5,6,1,2/E:(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.1,14.1/rA:25OOOO1O1O1NC3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;;s5s6;;s7s8;s1;s2s10;s8s10;s9s11;s3s4s8;s1;s2;s12;s13;s15;s15;s15;s16;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26095.inp" -scrdir="/scratch/" chk=000078690-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000078690 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 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000158 0.000056 0.042294 0.011714 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.950157e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1108.0583966369 178 420 178 59 59 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 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 0 218.0993999999999 AuxInfo=1/0/N:15,16,12,13,8,9,10,11,14,7,3,4,5,6,1,2/E:(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.1,14.1/rA:25OOOO1O1O1NC3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;;s5s6;;s7s8;s1;s2s10;s8s10;s9s11;s3s4s8;s1;s2;s12;s13;s15;s15;s15;s16;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.948184 0.000000 5.836446 6.388858 0.000000 5.252046 6.553031 2.327580 0.000000 6.409279 5.035211 3.975024 5.361841 0.000000 6.372326 5.927271 2.790074 3.617283 2.284254 0.000000 5.689859 4.869348 3.012341 4.107671 1.291077 1.290561 0.000000 3.714222 4.258400 2.394261 2.440547 3.639451 2.869305 2.526636 0.000000 4.213333 3.704385 2.993931 3.654495 2.375498 2.374988 1.481532 1.419457 0.000000 1.400773 2.486776 4.693013 4.390177 5.026080 5.015446 4.290643 2.462379 2.813827 0.000000 2.487540 1.405313 5.027501 5.165177 4.195409 4.737360 3.764104 2.853781 2.436881 1.430544 0.000000 2.405041 3.759050 3.512601 2.997298 4.788689 4.235048 3.795050 1.410481 2.425248 1.412160 2.455691 0.000000 3.753410 2.410977 4.316630 4.863602 2.793629 3.562635 2.463206 2.467950 1.407385 2.451538 1.407762 2.819252 0.000000 4.881737 5.755183 1.394492 1.249621 4.251841 2.813787 3.051824 1.500011 2.588156 3.801281 4.350134 2.482878 3.870438 0.000000 1.487307 3.081392 6.667748 6.427296 7.052184 7.378412 6.531724 4.748814 5.074980 2.452336 3.095512 3.543511 4.408002 5.928154 0.000000 3.146769 1.486912 7.388805 7.145169 6.097937 6.734662 5.827169 5.080696 4.678077 3.113779 2.441437 4.408238 3.490149 6.545501 3.445462 0.000000 2.596408 4.640604 3.778658 2.775533 5.759361 4.941382 4.692712 2.174680 3.424097 2.159531 3.439262 1.093737 3.912758 2.669244 3.740618 5.140719 0.000000 4.649047 2.625828 5.036700 5.791791 2.490467 3.852683 2.658984 3.455144 2.174165 3.443571 2.168685 3.911841 1.092890 4.758507 5.145927 3.690150 5.005426 0.000000 2.127329 3.717057 6.296887 6.269135 7.050334 7.378738 6.537856 4.694029 5.118120 2.782108 3.506214 3.568731 4.631008 5.723121 1.105090 4.374983 3.667118 5.409043 0.000000 2.150442 2.370041 7.007918 6.999562 6.775470 7.417795 6.438927 5.036602 5.052696 2.728958 2.822581 4.019095 4.124244 6.357044 1.103483 2.841387 4.461992 4.662061 1.808636 0.000000 2.065833 3.895220 7.584171 7.118636 8.102036 8.331225 7.540324 5.650369 6.069970 3.328984 4.051186 4.348878 5.411046 6.761034 1.099450 3.907394 4.354813 6.138524 1.806727 1.814918 0.000000 3.800057 2.130622 7.399233 7.066507 5.835263 6.363365 5.556099 5.089405 4.578118 3.525402 2.757254 4.618130 3.468586 6.510691 4.386765 1.105208 5.400554 3.551737 5.288217 3.882317 4.860392 0.000000 2.463997 2.149647 7.415277 6.892608 6.705009 7.047527 6.248691 5.057919 4.964922 2.851754 2.725055 4.131213 3.974681 6.446233 2.888659 1.104542 4.661938 4.421367 3.927595 2.583589 3.143013 1.809231 0.000000 3.948546 2.067314 8.345680 8.212206 6.807122 7.668899 6.689310 6.089611 5.600474 4.067773 3.326166 5.416732 4.314684 7.571227 3.892206 1.099584 6.135073 4.327759 4.826212 3.086419 4.221497 1.806691 1.813276 0.000000 6.652574 7.361867 0.995061 2.423804 4.724263 3.285108 3.783467 3.262024 3.929551 5.573901 5.988208 4.310097 5.282980 1.968083 7.516139 8.319749 4.401516 5.984259 7.109903 7.921603 8.388146 8.299608 8.302622 9.296678 0.000000 C9H9NO6 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 0 218.0993999999999 AuxInfo=1/0/N:15,16,12,13,8,9,10,11,14,7,3,4,5,6,1,2/E:(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.1,14.1/rA:25OOOO1O1O1NC3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;;s5s6;;s7s8;s1;s2s10;s8s10;s9s11;s3s4s8;s1;s2;s12;s13;s15;s15;s15;s16;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.8296805 0.3600729 0.2728314 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= 6555 NPrTT= 34293 LenC2= 5906 LenP2D= 19987. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 2.97D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 173 173 173 173 173 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -852.915910370880 -852.932643297412 -0.016732926532 -850.825367038537 2.107276258876 -852.945616441427 -2.120249402890 -852.752048734483 0.193567706943 -853.297392245328 -0.545343510845 -853.310708041387 -0.013315796058 -853.318602928071 -0.007894886685 -853.319475514673 -0.000872586602 -853.319628637680 -0.000153123007 -853.319660831007 -0.000032193328 -853.319666957548 -0.000006126541 -853.319673145611 -0.000006188063 -853.319680669976 -0.000007524365 -853.319685184629 -0.000004514653 -853.319636624152 0.000048560477 -853.319636778729 -0.000000154577 -853.319636294835 0.000000483894 -853.319636901924 -0.000000607089 -853.319636969091 -0.000000067167 -853.319636971018 -0.000000001927 -853.319636971224 -0.000000000206 -853.319636971291 -0.000000000066 -853.319636971312 -0.000000000021 -853.319636971 24 8.496619762815e+02 -4.215607284136e+03 1.404567274246e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890006. IVT= 116080 IEndB= 116080 NGot= 402653184 MDV= 275630759 LenX= 275630759 LenY= 275598634 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= 15931 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129781510. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 9.00D-15 1.28D-09 XBig12= 5.13D+02 1.09D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 9.00D-15 1.28D-09 XBig12= 3.02D+02 4.37D+00. 75 vectors produced by pass 2 Test12= 9.00D-15 1.28D-09 XBig12= 9.94D-01 1.09D-01. 75 vectors produced by pass 3 Test12= 9.00D-15 1.28D-09 XBig12= 9.09D-04 2.61D-03. 63 vectors produced by pass 4 Test12= 9.00D-15 1.28D-09 XBig12= 1.89D-07 3.39D-05. 13 vectors produced by pass 5 Test12= 9.00D-15 1.28D-09 XBig12= 2.30D-11 6.37D-07. 3 vectors produced by pass 6 Test12= 9.00D-15 1.28D-09 XBig12= 3.78D-15 8.12D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 379 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 192.667 3.063 139.984 2.707 -9.591 76.726 368.565 3.469 325.492 24.445 -73.284 158.418 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1198S 2017-06-12T14:26:57.000+02:00 -18.82089 -18.81626 -18.81363 -18.80652 -18.80523 -18.78031 -14.21635 -10.05701 -10.00347 -10.00219 -9.99214 -9.96780 -9.96632 -9.96630 -9.95057 -9.94853 -1.11500 -1.02962 -0.99998 -0.97932 -0.95991 -0.95036 -0.83318 -0.75282 -0.73689 -0.68469 -0.66176 -0.63779 -0.61178 -0.57998 -0.54850 -0.51004 -0.49865 -0.48910 -0.47548 -0.46730 -0.44450 -0.44082 -0.42912 -0.42719 -0.42411 -0.42298 -0.41143 -0.40036 -0.39533 -0.38437 -0.36433 -0.34624 -0.33152 -0.32330 -0.29132 -0.28986 -0.27293 -0.26882 -0.26012 -0.25066 -0.24826 -0.24073 -0.23224 -0.14211 -0.09463 -0.06763 -0.03812 0.00106 0.02758 0.03333 0.05297 0.05996 0.08633 0.10099 0.11015 0.12262 0.13049 0.13608 0.13839 0.13993 0.14651 0.15899 0.16430 0.17104 0.19011 0.19648 0.20005 0.21292 0.22240 0.23080 0.23950 0.24601 0.25852 0.26450 0.27571 0.28218 0.29824 0.31045 0.31949 0.32392 0.33477 0.34975 0.35674 0.36833 0.37782 0.39012 0.40106 0.40749 0.41082 0.43052 0.43739 0.46186 0.46570 0.49001 0.50096 0.52272 0.53827 0.55911 0.56591 0.58024 0.58869 0.59437 0.60110 0.62155 0.63638 0.65669 0.67686 0.71700 0.72358 0.73882 0.76100 0.77629 0.79341 0.79995 0.81604 0.83257 0.85439 0.86912 0.87773 0.89250 0.90820 0.91477 0.93182 0.94599 0.96985 0.99935 1.01034 1.04192 1.05103 1.05569 1.06275 1.09561 1.11437 1.11844 1.14368 1.15381 1.18252 1.26957 1.32913 1.37782 1.54419 1.56415 1.67101 1.69649 1.73081 1.75264 22.22059 22.45794 22.48381 22.50889 22.52741 22.55864 22.64353 22.66700 22.74870 31.32832 41.43607 41.44425 41.51430 41.52314 41.53553 41.55165 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 O O O O O O N C C C C C C C C C H H H H H H H H H -0.283825 -0.292602 -0.406587 -0.220482 -0.195257 -0.188719 0.018631 0.261314 0.324018 0.222304 0.259187 -0.498213 -0.500680 0.105098 -0.529315 -0.529569 0.293236 0.302641 0.234595 0.260189 0.241444 0.234763 0.254123 0.242147 0.391558 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 O O O O O O N C C C C C C C C C -0.283825 -0.292602 -0.015029 -0.220482 -0.195257 -0.188719 0.018631 0.261314 0.324018 0.222304 0.259187 -0.204976 -0.198039 0.105098 0.206912 0.201465 0.00000 -2.31524206e+00 -5.61101172e-01 -4.10198853e-01 1.92666591e+02 3.06332626e+00 1.39984119e+02 2.70737939e+00 -9.59095705e+00 7.67258750e+01 -8.9689 -0.0004 0.0005 0.0007 1.7002 4.6585 29.3665 56.2825 61.4648 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 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 29.3656 56.2778 61.4439 93.4157 117.0262 127.6113 141.8323 154.7895 164.7310 176.2879 186.5785 220.3069 256.0848 308.4148 314.4744 345.1135 384.3608 402.5834 415.0016 492.2675 543.1170 569.7762 592.7780 630.0189 637.8414 686.9067 712.0566 720.2602 743.8597 757.7997 772.2536 889.5238 909.5921 923.2105 946.3409 995.1087 1057.9078 1112.9847 1114.9008 1124.3948 1137.4769 1153.6144 1165.9889 1213.1707 1232.6886 1247.5997 1306.1895 1364.0274 1373.8566 1389.9506 1428.3441 1443.4242 1458.1786 1460.9871 1474.2503 1482.5038 1487.8678 1554.3714 1607.5131 1648.4236 2984.0430 2987.7733 3082.2590 3087.7907 3135.1017 3137.9273 3173.4853 3186.0498 3527.0347 13.1742 5.2722 3.5382 11.7500 3.4061 2.9294 1.2378 1.1857 3.1662 4.8117 7.4295 4.6331 6.9201 9.0873 7.3166 5.3075 6.5172 8.0136 5.8676 3.8255 1.8964 5.2172 3.8578 4.2720 4.8370 6.1002 7.2282 6.8625 5.3930 4.4866 7.1778 8.6364 1.5975 1.4431 7.1982 8.3647 2.8173 1.2574 1.2424 2.1254 1.5978 1.3983 2.2940 5.1903 1.4199 3.3809 3.7994 5.0264 9.4775 6.9776 1.2155 1.3310 1.0569 1.0735 1.0666 3.1314 1.0589 9.6966 7.3217 9.8316 1.0303 1.0306 1.1050 1.1045 1.1031 1.1036 1.0925 1.0925 1.0643 0.0067 0.0098 0.0079 0.0604 0.0275 0.0281 0.0147 0.0167 0.0506 0.0881 0.1524 0.1325 0.2674 0.5093 0.4263 0.3724 0.5673 0.7652 0.5954 0.5462 0.3296 0.9979 0.7987 0.9990 1.1595 1.6959 2.1593 2.0976 1.7582 1.5180 2.5221 4.0262 0.7787 0.7247 3.7981 4.8802 1.8577 0.9177 0.9099 1.5832 1.2181 1.0964 1.8375 4.5007 1.2712 3.1005 3.8192 5.5100 10.5397 7.9425 1.4611 1.6338 1.3240 1.3501 1.3659 4.0549 1.3812 13.8032 11.1473 15.7403 5.4055 5.4205 6.1854 6.2046 6.3880 6.4027 6.4828 6.5342 7.8004 1.1477 0.7503 1.4250 1.7265 2.2424 11.2104 0.2885 0.6505 1.1497 1.5558 3.0818 8.0989 17.3979 4.5731 2.0252 4.1801 1.3109 2.4369 5.9613 5.6965 41.2292 58.5181 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