Gaussian 09 GINC-KIMIK2123 CBGUSER 000023683 EM64L-G09RevD.01 27-Apr-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 128.08440000000002 0 1 AuxInfo=1/0/N:9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3/rA:26OOCCC3C3CCCCHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4s5;s1;s2;s7;s8;s3;s3;s4;s4;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14374.inp" -scrdir="/scratch/" chk=000023683.chk nprocshared=8 mem=31GB #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 000023683 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 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 1 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 (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 3 4 4 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 3 7 4 8 5 11 12 6 13 14 6 15 16 9 17 18 10 19 20 21 22 23 24 25 26 1.4207 1.4214 1.4208 1.4214 1.4936 1.0964 1.0962 1.4937 1.0964 1.0962 1.341 1.0873 1.0872 1.5138 1.0957 1.0958 1.5139 1.0957 1.0957 1.0936 1.0951 1.095 1.0935 1.095 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 1 1 1 5 5 11 2 2 2 6 6 13 3 3 6 4 4 5 1 1 1 9 9 17 2 2 2 10 10 19 7 7 7 21 21 22 8 8 8 24 24 25 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 7 8 5 11 12 11 12 12 6 13 14 13 14 14 6 15 15 5 16 16 9 17 18 17 18 18 10 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 111.5621 111.5537 108.7513 109.6495 109.6354 111.3076 108.9501 108.5286 108.7435 109.6504 109.637 111.3148 108.9483 108.5284 123.7382 116.769 119.4917 123.7362 116.7713 119.4914 109.0115 109.7607 109.7815 109.6851 109.64 108.9506 109.0025 109.7634 109.7878 109.6854 109.6332 108.9571 110.9511 110.622 110.6244 108.8205 108.8222 106.8861 110.9477 110.6194 110.6176 108.8258 108.8227 106.8938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 3 3 3 8 8 8 4 4 4 1 1 11 11 12 12 2 2 13 13 14 14 3 3 15 15 1 1 1 17 17 17 18 18 18 2 2 2 19 19 19 20 20 20 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 3 3 3 7 7 7 4 4 4 8 8 8 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 11 12 9 17 18 6 13 14 10 19 20 6 15 6 15 6 15 5 16 5 16 5 16 4 16 4 16 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 -179.9919 -58.0753 60.9799 179.9991 -59.8448 59.8856 -180.0 -58.0788 60.9776 179.9981 -59.8493 59.8947 120.1502 -60.2326 -0.7522 178.8649 -120.3931 59.2241 120.1436 -60.2319 -0.7595 178.865 -120.4033 59.2212 179.5249 -0.0899 -0.0824 -179.6973 -179.9964 -59.1207 59.1241 59.8008 -179.3235 -61.0786 -59.7957 61.0801 179.3249 179.9991 -59.1226 59.1258 59.7984 -179.3233 -61.0749 -59.8021 61.0763 179.3246 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 125 156 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4278 NPrTT= 21168 LenC2= 3840 LenP2D= 12824. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 2.96D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00199 0.00459 0.00583 0.00592 0.00850 0.01404 0.01409 0.01417 0.01708 0.01834 0.03005 0.05447 0.05451 0.05749 0.05751 0.05785 0.05787 0.05878 0.05980 0.06606 0.06761 0.07426 0.07453 0.10951 0.11201 0.11333 0.11368 0.13578 0.13617 0.13844 0.13886 0.15808 0.15884 0.15998 0.16000 0.16000 0.16000 0.16000 0.16233 0.21870 0.21947 0.22000 0.22007 0.22123 0.22298 0.24260 0.25000 0.30967 0.31106 0.32865 0.33051 0.34082 0.34110 0.34116 0.34147 0.34152 0.34157 0.34164 0.34228 0.34233 0.34238 0.34347 0.34403 0.34530 0.35136 0.35162 0.37840 0.40860 0.42251 0.42342 0.42681 0.57924 RFO step: Lambda=-4.44198242D-08. 1 2 3 0.00264158 0.00000523 0.00000000 0.00000388 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 2.78141 2.77823 2.78141 2.77823 2.84465 2.10254 2.11037 2.84465 2.10254 2.11037 2.56236 2.07766 2.07766 2.88815 2.10587 2.10443 2.88814 2.10587 2.10443 2.08899 2.08535 2.08564 2.08899 2.08535 2.08564 1.95713 1.95713 1.88420 1.93333 1.90087 1.93595 1.92853 1.88101 1.88420 1.93333 1.90088 1.93595 1.92853 1.88101 2.17083 2.00775 2.10446 2.17083 2.00775 2.10446 1.87538 1.91597 1.91823 1.93773 1.93586 1.88096 1.87538 1.91597 1.91822 1.93773 1.93586 1.88096 1.92940 1.92641 1.92718 1.89605 1.89533 1.88850 1.92940 1.92641 1.92718 1.89605 1.89533 1.88850 3.05387 -1.10652 0.95932 -3.13485 -1.02575 1.04020 3.05389 -1.10649 0.95935 -3.13485 -1.02575 1.04019 2.34290 -0.81678 0.22171 -2.93797 -1.86325 1.26025 2.34295 -0.81674 0.22176 -2.93792 -1.86320 1.26030 3.07017 -0.05238 -0.05238 3.10826 3.14158 -1.04346 1.04383 1.04625 -3.13879 -1.05150 -1.04462 1.05352 3.14082 3.14159 -1.04346 1.04384 1.04625 -3.13879 -1.05149 -1.04462 1.05353 3.14082 0.00005 0.00004 0.00005 0.00004 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00017 0.00021 0.00017 0.00021 -0.00001 0.00000 -0.00004 -0.00001 0.00000 -0.00004 -0.00003 -0.00002 -0.00002 -0.00001 0.00000 -0.00003 -0.00001 0.00000 -0.00003 0.00003 -0.00004 -0.00004 0.00003 -0.00004 -0.00004 -0.00015 -0.00015 -0.00010 -0.00007 -0.00016 0.00010 0.00028 -0.00005 -0.00010 -0.00007 -0.00016 0.00010 0.00028 -0.00005 -0.00004 0.00005 -0.00001 -0.00004 0.00005 -0.00001 -0.00005 -0.00007 -0.00016 0.00012 0.00017 -0.00001 -0.00005 -0.00007 -0.00016 0.00012 0.00017 -0.00001 0.00007 -0.00011 -0.00008 0.00000 -0.00001 0.00014 0.00007 -0.00011 -0.00008 0.00000 -0.00001 0.00013 0.00245 0.00247 0.00227 0.00038 0.00046 0.00030 0.00245 0.00247 0.00227 0.00038 0.00046 0.00030 0.00053 0.00058 0.00063 0.00067 0.00044 0.00048 0.00051 0.00056 0.00061 0.00065 0.00042 0.00046 0.00000 -0.00005 -0.00005 -0.00010 0.00017 0.00014 0.00019 0.00022 0.00019 0.00023 0.00004 0.00001 0.00005 0.00017 0.00014 0.00018 0.00022 0.00018 0.00023 0.00004 0.00001 0.00005 0.00004 -0.00002 0.00004 -0.00002 -0.00007 -0.00001 -0.00002 -0.00007 -0.00001 -0.00002 0.00003 0.00001 0.00001 -0.00003 -0.00003 -0.00002 -0.00003 -0.00003 -0.00002 -0.00004 0.00004 0.00003 -0.00004 0.00004 0.00003 -0.00005 -0.00005 -0.00001 0.00007 0.00008 -0.00009 -0.00014 0.00009 -0.00001 0.00007 0.00008 -0.00009 -0.00014 0.00010 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00001 -0.00003 0.00008 0.00001 -0.00009 -0.00008 0.00011 -0.00003 0.00008 0.00001 -0.00009 -0.00008 0.00011 -0.00003 0.00008 0.00007 -0.00001 0.00000 -0.00011 -0.00003 0.00008 0.00007 -0.00001 0.00000 -0.00010 0.00076 0.00068 0.00089 0.00003 -0.00006 0.00013 0.00075 0.00067 0.00088 0.00003 -0.00006 0.00013 -0.00013 -0.00015 -0.00015 -0.00018 -0.00012 -0.00015 -0.00014 -0.00016 -0.00016 -0.00018 -0.00013 -0.00015 0.00019 0.00021 0.00021 0.00023 0.00000 0.00002 -0.00002 -0.00002 -0.00001 -0.00004 -0.00005 -0.00003 -0.00007 0.00000 0.00002 -0.00002 -0.00002 0.00000 -0.00004 -0.00005 -0.00003 -0.00007 0.00021 0.00019 0.00021 0.00019 -0.00008 -0.00001 -0.00006 -0.00008 -0.00001 -0.00006 0.00000 -0.00001 -0.00001 -0.00004 -0.00003 -0.00005 -0.00004 -0.00003 -0.00005 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00020 -0.00020 -0.00011 -0.00001 -0.00008 0.00001 0.00014 0.00005 -0.00011 -0.00001 -0.00008 0.00001 0.00014 0.00005 -0.00002 0.00003 -0.00001 -0.00002 0.00003 -0.00001 -0.00008 0.00001 -0.00015 0.00003 0.00009 0.00010 -0.00008 0.00001 -0.00015 0.00003 0.00009 0.00010 0.00004 -0.00004 -0.00001 -0.00001 -0.00001 0.00003 0.00004 -0.00004 -0.00001 -0.00001 -0.00001 0.00003 0.00321 0.00315 0.00316 0.00041 0.00040 0.00044 0.00320 0.00314 0.00315 0.00041 0.00040 0.00044 0.00040 0.00042 0.00047 0.00050 0.00031 0.00034 0.00037 0.00040 0.00044 0.00047 0.00028 0.00031 0.00019 0.00016 0.00016 0.00014 0.00017 0.00016 0.00016 0.00020 0.00018 0.00019 -0.00001 -0.00002 -0.00002 0.00017 0.00016 0.00016 0.00019 0.00018 0.00019 -0.00001 -0.00002 -0.00002 2.78161 2.77842 2.78161 2.77842 2.84458 2.10253 2.11031 2.84458 2.10253 2.11031 2.56236 2.07765 2.07765 2.88810 2.10584 2.10439 2.88810 2.10584 2.10439 2.08898 2.08534 2.08563 2.08898 2.08534 2.08563 1.95693 1.95693 1.88409 1.93333 1.90079 1.93596 1.92867 1.88106 1.88409 1.93333 1.90079 1.93596 1.92867 1.88106 2.17082 2.00777 2.10445 2.17082 2.00777 2.10445 1.87530 1.91598 1.91807 1.93776 1.93596 1.88106 1.87530 1.91598 1.91807 1.93776 1.93596 1.88106 1.92944 1.92637 1.92717 1.89604 1.89533 1.88853 1.92944 1.92637 1.92717 1.89604 1.89533 1.88853 3.05707 -1.10337 0.96248 -3.13443 -1.02535 1.04063 3.05709 -1.10335 0.96250 -3.13444 -1.02535 1.04063 2.34330 -0.81636 0.22219 -2.93747 -1.86294 1.26059 2.34332 -0.81634 0.22221 -2.93746 -1.86292 1.26061 3.07036 -0.05222 -0.05222 3.10839 -3.14143 -1.04330 1.04400 1.04645 -3.13861 -1.05131 -1.04463 1.05350 3.14080 -3.14143 -1.04330 1.04400 1.04645 -3.13861 -1.05131 -1.04463 1.05350 3.14080 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000012 0.008219 0.002643 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.364025e-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 3 4 4 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 3 7 4 8 5 11 12 6 13 14 6 15 16 9 17 18 10 19 20 21 22 23 24 25 26 1.4719 1.4702 1.4719 1.4702 1.5053 1.1126 1.1168 1.5053 1.1126 1.1168 1.3559 1.0995 1.0995 1.5283 1.1144 1.1136 1.5283 1.1144 1.1136 1.1054 1.1035 1.1037 1.1054 1.1035 1.1037 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 1 1 1 5 5 11 2 2 2 6 6 13 3 3 6 4 4 5 1 1 1 9 9 17 2 2 2 10 10 19 7 7 7 21 21 22 8 8 8 24 24 25 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 7 8 5 11 12 11 12 12 6 13 14 13 14 14 6 15 15 5 16 16 9 17 18 17 18 18 10 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 112.1353 112.1353 107.9569 110.7719 108.9121 110.9215 110.4968 107.7741 107.9568 110.7719 108.9122 110.9216 110.4969 107.7741 124.3795 115.0356 120.5768 124.3796 115.0355 120.5768 107.4516 109.7772 109.9062 111.0239 110.9167 107.7711 107.4516 109.7772 109.9062 111.0239 110.9167 107.7711 110.5466 110.375 110.4194 108.6358 108.5946 108.2028 110.5466 110.3749 110.4194 108.6358 108.5947 108.2028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 3 3 3 8 8 8 4 4 4 1 1 11 11 12 12 2 2 13 13 14 14 3 3 15 15 1 1 1 17 17 17 18 18 18 2 2 2 19 19 19 20 20 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 3 3 3 7 7 7 4 4 4 8 8 8 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 5 11 12 9 17 18 6 13 14 10 19 20 6 15 6 15 6 15 5 16 5 16 5 16 4 16 4 16 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 174.9736 -63.3988 54.9653 -179.6134 -58.771 59.599 174.975 -63.3973 54.9667 -179.6137 -58.7713 59.5987 134.2382 -46.7983 12.7032 -168.3333 -106.7564 72.2071 134.2411 -46.7957 12.7062 -168.3306 -106.7534 72.2098 175.908 -3.0009 -3.0012 178.0899 -180.0006 -59.7859 59.8073 59.9458 -179.8395 -60.2464 -59.8523 60.3624 179.9556 -180.0004 -59.7858 59.8074 59.9459 -179.8394 -60.2462 -59.8521 60.3626 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 128.08440000000002 AuxInfo=1/0/N:9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3/rA:26OOCCC3C3CCCCHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4s5;s1;s2;s7;s8;s3;s3;s4;s4;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.264180 0.000000 1.420745 4.704232 0.000000 4.704329 1.420830 3.895151 0.000000 2.369320 3.438634 1.493607 2.500895 0.000000 3.438634 2.369382 2.500801 1.493738 1.341004 0.000000 1.421416 6.566412 2.350169 6.025896 3.655054 4.665023 0.000000 6.566410 1.421371 6.025758 2.350083 4.664996 3.655039 7.909002 0.000000 2.390338 7.372995 3.676090 7.007740 4.755143 5.768178 1.513751 8.655545 0.000000 7.372951 2.390309 7.007589 3.676134 5.768155 4.755169 8.655462 1.513923 9.248938 0.000000 2.065972 4.802051 1.096408 4.131573 2.150139 2.638507 2.591251 6.188834 3.986669 7.070772 0.000000 2.065621 5.500434 1.096177 4.492472 2.120341 3.196735 2.613851 6.750755 4.000521 7.853995 1.779765 0.000000 4.802265 2.066056 4.131667 1.096408 2.638732 2.150345 6.189102 2.591189 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-0.05847 -0.01021 -0.49646 0.44111 -0.49284 0.35960 -0.12367 0.12907 0.26717 -0.53359 -0.34602 -0.09566 -0.73180 1.08605 -0.06353 -0.55700 0.25161 0.53989 -0.96947 -0.73286 0.73963 -0.44542 0.02176 0.09336 0.07250 0.05709 -0.00182 0.07934 -0.08581 0.26365 0.47606 0.30727 -0.24401 -0.07516 0.05274 0.04161 0.15015 -0.13386 0.07042 -0.17471 -0.09650 -0.03101 0.36751 0.19275 0.79666 -0.18668 0.51867 0.31319 0.17880 -0.08073 0.17791 -0.30560 0.11593 -0.51362 -0.68553 -0.16311 0.50467 0.11273 0.19518 0.60883 -0.52199 0.53771 -0.59090 -0.50251 0.27685 0.97718 -1.55146 -1.02287 -0.10693 -0.90688 0.13807 0.27449 -0.01875 -0.06192 0.06969 0.12358 -0.22553 0.10786 0.10954 0.08277 -0.02010 -0.03538 0.06051 -0.06015 0.02781 0.04000 -0.09558 -0.09026 -0.00628 -0.00332 -0.00030 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13231 0.85943 0.94178 0.89689 1.03044 1.13949 1.27867 0.19880 0.32482 0.43771 1.13231 0.85943 0.94179 0.89691 1.03043 1.13941 1.27871 0.19880 0.32481 0.43772 1.17432 0.81416 0.74912 0.60942 0.88878 0.81078 0.93664 0.08566 0.09118 0.17423 1.17432 0.81416 0.74911 0.60950 0.88875 0.81073 0.93664 0.08570 0.09115 0.17425 1.17444 0.81404 0.76249 0.45378 0.91240 0.75166 0.93425 0.02082 0.24342 0.12117 1.17444 0.81404 0.76250 0.45382 0.91237 0.75166 0.93427 0.02087 0.24343 0.12117 1.17434 0.81424 0.74951 0.56091 0.75372 0.93914 0.92593 0.03076 0.10633 0.14941 1.17434 0.81424 0.74951 0.56094 0.75371 0.93910 0.92598 0.03076 0.10636 0.14942 1.17419 0.81432 0.72820 0.66789 0.91719 0.88976 0.92728 0.19558 0.15631 0.21882 1.17419 0.81432 0.72820 0.66792 0.91722 0.88973 0.92724 0.19558 0.15630 0.21885 0.52178 0.27969 0.52042 0.29123 0.52178 0.27966 0.52043 0.29121 0.51956 0.23972 0.51960 0.23965 0.52305 0.29297 0.52296 0.29397 0.52304 0.29298 0.52300 0.29389 0.51313 0.28409 0.51225 0.25610 0.51255 0.25957 0.51316 0.28404 0.51228 0.25604 0.51251 0.25964 -0.0002 -1.9965 0.0001 1.9965 -49.0210 -62.6529 -60.9179 -0.0020 -5.0183 0.0000 8.5096 -5.1223 -3.3873 -0.0020 -5.0183 0.0000 -0.0138 -1.5655 0.0001 -0.0014 -3.6520 -0.0029 0.0021 -3.5567 -0.0016 -2.6014 -3643.2311 -470.5445 -136.2472 -0.0440 -35.9026 -0.0103 -0.0008 9.8683 0.0035 -728.6329 -687.0480 -102.9600 -0.0069 5.2353 -0.0032 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 0 128.08440000000002 AuxInfo=1/0/N:9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3/rA:26OOCCC3C3CCCCHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4s5;s1;s2;s7;s8;s3;s3;s4;s4;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.628922 0.000000 1.471858 4.843957 0.000000 4.843949 1.471857 3.937643 0.000000 2.408014 3.580992 1.505326 2.531746 0.000000 3.580977 2.408012 2.531744 1.505326 1.355943 0.000000 1.470175 6.977057 2.440996 6.216557 3.740327 4.859396 0.000000 6.977050 1.470174 6.216561 2.440995 4.859403 3.740327 8.365912 0.000000 2.417632 7.883299 3.758441 7.209191 4.817967 5.974466 1.528341 9.219410 0.000000 7.883297 2.417632 7.209199 3.758440 5.974480 4.817966 9.219418 1.528340 10.002171 0.000000 2.136782 4.849194 1.112618 4.184417 2.167964 2.680129 2.743423 6.289947 4.126793 7.120999 0.000000 2.116370 5.581809 1.116758 4.494662 2.165742 3.179302 2.649580 6.885307 4.052741 7.989426 1.801019 0.000000 4.849193 2.136782 4.184424 1.112618 2.680136 2.167965 6.289947 2.743411 7.120994 4.126784 4.672844 4.715708 0.000000 5.581792 2.116371 4.494648 1.116759 3.179285 2.165743 6.885293 2.649592 7.989409 4.052750 4.715690 4.831285 1.801018 0.000000 2.630721 3.946502 2.208066 2.781598 1.099450 2.136372 4.018756 5.032870 4.865399 6.248489 3.115618 2.650852 2.469991 3.431005 0.000000 3.946475 2.630699 2.781596 2.208064 2.136372 1.099450 5.032857 4.018748 6.248463 4.865381 2.469979 3.431034 3.115614 2.650869 3.115473 0.000000 2.124137 7.490341 2.691608 6.561824 4.036916 5.213888 1.114379 8.851023 2.190821 9.822395 3.111153 2.412741 6.625875 7.087717 4.251209 5.417434 0.000000 2.125191 7.056418 2.699855 6.444037 4.098303 4.998585 1.113618 8.500017 2.188887 9.233224 2.527687 2.998899 6.690816 7.098256 4.622156 4.927707 1.799867 0.000000 7.490338 2.124136 6.561830 2.691609 5.213893 4.036925 8.851027 1.114379 9.822390 2.190821 6.625880 7.087735 3.111138 2.412756 5.417432 4.251226 9.224467 8.977105 0.000000 7.056399 2.125191 6.444031 2.699852 4.998583 4.098294 8.500003 1.113618 9.233200 2.188887 6.690806 7.098262 2.527671 2.998915 4.927712 4.622139 8.977086 8.766805 1.799867 0.000000 3.390951 8.896531 4.600715 8.223780 5.791695 6.932549 2.178019 10.258996 1.105449 11.019644 4.848930 4.753193 8.180297 8.966861 5.890638 7.121237 2.537590 2.534974 10.841613 10.308568 0.000000 2.667516 7.633323 4.051552 7.147836 4.946750 5.972306 2.174389 8.954161 1.103519 9.597476 4.295454 4.601630 7.065051 8.030924 5.032067 6.209880 3.106630 2.534676 9.655221 8.969842 1.794269 0.000000 2.668429 8.036370 4.048414 7.256435 4.899047 6.155259 2.175070 9.288733 1.103676 10.164643 4.662509 4.247700 7.006858 8.024723 4.698621 6.605388 2.536694 3.105541 9.887150 9.176952 1.793933 1.787952 0.000000 8.896525 3.390951 8.223787 4.600714 6.932560 5.791694 10.258999 2.178019 11.019637 1.105449 8.180301 8.966878 4.848916 4.753205 7.121256 5.890627 10.841613 10.308589 2.537591 2.534973 12.052598 10.614995 11.132790 0.000000 7.633317 2.667515 7.147839 4.051548 5.972320 4.946739 8.954163 2.174389 9.597472 1.103519 7.065048 8.030936 4.295448 4.601635 6.209917 5.032027 9.655220 8.969859 3.106630 2.534677 10.614996 9.091332 9.766378 1.794269 0.000000 8.036380 2.668430 7.256454 4.048416 6.155282 4.899055 9.288756 2.175071 10.164660 1.103676 7.006874 8.024750 4.662504 4.247706 6.605420 4.698614 9.887170 9.176992 2.536693 3.105541 11.132814 9.766398 10.434999 1.793933 1.787952 0.000000 4.0665393 0.3050635 0.2939671 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= 128 128 128 128 128 MxSgAt= 26 MxSgA2= 26. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4278 NPrTT= 21168 LenC2= 3773 LenP2D= 12563. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 3.18D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 128 128 128 128 128 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -463.988799212456 -464.061688536722 -0.072889324266 -464.206101307423 -0.144412770701 -464.213337079876 -0.007235772452 -464.216896641732 -0.003559561856 -464.216926013163 -0.000029371431 -464.216928660491 -0.000002647328 -464.216919111671 0.000009548820 -464.216919207645 -0.000000095974 -464.216919206517 0.000000001128 -464.216919220365 -0.000000013847 -464.216919222840 -0.000000002476 -464.216919222839 0.000000000001 -464.216919223 13 4.626462540306e+02 -2.113288664743e+03 6.714947570443e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39780005. IVT= 72722 IEndB= 72722 NGot= 4160749568 MDV= 4122145816 LenX= 4122145816 LenY= 4122127951 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.69014360e-05 -7.85494163e-01 2.32813506e-05 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 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008746298 0.021785130 -0.018589894 -0.008793290 0.021719245 0.018557159 0.013839349 -0.010449856 -0.000093869 -0.013905789 -0.010409176 0.000156280 -0.004331402 -0.001093699 -0.001107171 0.004397719 -0.001091617 0.000989970 -0.016184361 0.007340040 0.001446041 0.016255772 0.007443236 -0.001345072 0.001913228 0.004737944 -0.003625977 -0.001952821 0.004604136 0.003684970 0.002689170 -0.003188370 0.011139099 -0.007915309 -0.011729247 -0.001508557 -0.002698893 -0.003183812 -0.011131918 0.007924370 -0.011730730 0.001517580 -0.001735117 0.001803014 -0.008069209 0.001738760 0.001801560 0.008137029 -0.007317748 -0.010894837 -0.000681313 -0.001300163 -0.002486124 0.012476418 0.007316664 -0.010885173 0.000680245 0.001295275 -0.002496703 -0.012543399 -0.006700633 0.000456133 0.002533045 0.002668639 0.004654301 0.003027477 -0.001273581 -0.000936294 -0.006085795 0.006750264 0.000464814 -0.002549098 -0.002693446 0.004692653 -0.003036242 0.001267045 -0.000926569 0.006022201 0.021785130 0.007939552 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -464.227232378107 -464.227250380895 -0.000018002788 -464.227250435008 -0.000000054113 -464.227250463428 -0.000000028419 -464.227250480826 -0.000000017398 -464.227250481174 -0.000000000348 -464.227250481186 -0.000000000012 -464.227250481184 0.000000000002 -464.227250481 8 4.618622249665e+02 -2.087916721825e+03 6.593798827328e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39780005. IVT= 72722 IEndB= 72722 NGot= 4160749568 MDV= 4122145816 LenX= 4122145816 LenY= 4122127951 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= 8778 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 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 -18.752627 -18.752627 -9.941442 -9.941437 -9.937684 -9.937684 -9.902093 -9.901572 -9.881351 -9.881351 -0.921699 -0.921329 -0.725915 -0.689567 -0.670215 -0.628065 -0.567155 -0.540343 -0.537238 -0.496578 -0.434918 -0.432179 -0.424023 -0.420981 -0.400883 -0.392995 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-0.05684 -0.05740 0.03397 0.04609 -0.09336 -0.08709 -0.00595 -0.00080 0.00121 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13243 0.85934 0.94722 0.92040 0.97912 1.19026 1.23021 0.19267 0.38566 0.43553 1.13243 0.85934 0.94722 0.92040 0.97913 1.19024 1.23023 0.19268 0.38565 0.43554 1.17441 0.81418 0.74681 0.63100 0.84928 0.83773 0.90602 0.07150 0.12287 0.16133 1.17441 0.81418 0.74681 0.63100 0.84929 0.83772 0.90604 0.07150 0.12286 0.16134 1.17446 0.81410 0.76075 0.47066 0.90682 0.75141 0.92448 0.01650 0.24541 0.12335 1.17446 0.81410 0.76075 0.47066 0.90682 0.75140 0.92448 0.01650 0.24540 0.12336 1.17444 0.81426 0.74751 0.58748 0.73220 0.93287 0.90958 0.02746 0.13311 0.14535 1.17444 0.81426 0.74751 0.58748 0.73220 0.93286 0.90958 0.02746 0.13310 0.14536 1.17423 0.81435 0.72716 0.67830 0.90380 0.89710 0.91428 0.18520 0.17889 0.20439 1.17423 0.81435 0.72716 0.67830 0.90380 0.89709 0.91429 0.18520 0.17888 0.20440 0.51393 0.28333 0.51091 0.30159 0.51393 0.28333 0.51091 0.30159 0.51279 0.24690 0.51279 0.24690 0.51492 0.30082 0.51526 0.30033 0.51492 0.30082 0.51526 0.30033 0.50846 0.29131 0.50865 0.26026 0.50888 0.26380 0.50846 0.29131 0.50865 0.26026 0.50888 0.26380 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 O O C C C C C C C C H H H H H H H H H H H H H H H H -0.272844 -0.272844 -0.315151 -0.315150 -0.187937 -0.187938 -0.204243 -0.204244 -0.677701 -0.677701 0.202743 0.187499 0.202743 0.187500 0.240307 0.240308 0.184265 0.184416 0.184266 0.184416 0.200230 0.231098 0.227317 0.200231 0.231098 0.227318 0.00000 1.01283858e-05 -7.89243650e-01 3.53655219e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -2.0061 0.0001 2.0061 -48.4661 -63.2328 -60.8529 -0.0002 -6.3492 0.0001 9.0511 -5.7155 -3.3356 -0.0002 -6.3492 0.0001 -0.0001 -8.2197 -0.0019 -0.0003 -6.6377 -0.0006 -0.0001 -4.2729 -0.0011 -1.5430 -4069.1488 -343.2838 -155.8487 -0.0174 -64.3250 -0.0176 0.0044 -0.6964 0.0066 -796.3904 -776.6751 -90.1072 0.0005 -1.7536 -0.0056 0 -464.2272505 6.138E-9 2.414E-5 6.7293035,-4.2493488,-2.4799547,-0.0001317,-4.7204985,0.0000818 C01 [X(C8H16O2)] 0.0000101 -0.7892436 0.0000354 @ 0.000005700 0.000036139 -0.000061459 -0.000005678 0.000036407 0.000061450 0.000038684 -0.000066020 0.000047263 -0.000038742 -0.000066115 -0.000047454 -0.000021106 0.000007911 0.000011118 0.000021121 0.000007639 -0.000011032 -0.000055325 -0.000014117 0.000053275 0.000055371 -0.000014223 -0.000053369 0.000000613 -0.000018056 0.000010943 -0.000000598 -0.000017950 -0.000011018 -0.000008305 0.000002718 -0.000015417 0.000009566 0.000022132 -0.000012414 0.000008256 0.000002669 0.000015440 -0.000009508 0.000022173 0.000012476 0.000003457 -0.000003041 0.000004790 -0.000003516 -0.000003159 -0.000004788 0.000009300 0.000017713 -0.000008718 0.000008809 0.000006727 -0.000022121 -0.000009302 0.000017698 0.000008720 -0.000008806 0.000006740 0.000022210 0.000006473 0.000003285 -0.000006092 -0.000000883 0.000000181 -0.000004817 0.000000942 0.000004581 0.000000470 -0.000006488 0.000003273 0.000006124 0.000000898 0.000000148 0.000004821 -0.000000934 0.000004549 -0.000000400 128.08440000000002 AuxInfo=1/0/N:9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3/rA:26OOCCC3C3CCCCHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4s5;s1;s2;s7;s8;s3;s3;s4;s4;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000023683 EM64L-G09RevD.01 27-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C8H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 128.08440000000002 0 1 AuxInfo=1/0/N:9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3/rA:26OOCCC3C3CCCCHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4s5;s1;s2;s7;s8;s3;s3;s4;s4;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8336.inp" -scrdir="/scratch/" chk=000023683-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000023683 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 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 1 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 (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| 0.000066 0.000024 0.009505 0.003698 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.291653e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 502.4473530476 132 304 132 40 40 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.08440000000002 AuxInfo=1/0/N:9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3/rA:26OOCCC3C3CCCCHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4s5;s1;s2;s7;s8;s3;s3;s4;s4;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.628922 0.000000 1.471858 4.843957 0.000000 4.843948 1.471856 3.937642 0.000000 2.408013 3.580992 1.505326 2.531745 0.000000 3.580976 2.408012 2.531744 1.505326 1.355943 0.000000 1.470175 6.977058 2.440997 6.216557 3.740327 4.859395 0.000000 6.977050 1.470174 6.216561 2.440996 4.859403 3.740327 8.365912 0.000000 2.417632 7.883299 3.758442 7.209191 4.817967 5.974465 1.528341 9.219411 0.000000 7.883297 2.417632 7.209200 3.758441 5.974481 4.817966 9.219419 1.528341 10.002172 0.000000 2.136783 4.849194 1.112618 4.184416 2.167964 2.680128 2.743424 6.289947 4.126794 7.120999 0.000000 2.116370 5.581809 1.116758 4.494661 2.165742 3.179302 2.649580 6.885308 4.052741 7.989427 1.801018 0.000000 4.849193 2.136781 4.184424 1.112618 2.680136 2.167965 6.289948 2.743411 7.120995 4.126784 4.672843 4.715709 0.000000 5.581792 2.116370 4.494648 1.116759 3.179285 2.165743 6.885293 2.649592 7.989409 4.052751 4.715689 4.831286 1.801018 0.000000 2.630721 3.946502 2.208066 2.781598 1.099450 2.136372 4.018757 5.032870 4.865399 6.248490 3.115618 2.650853 2.469992 3.431006 0.000000 3.946474 2.630699 2.781596 2.208064 2.136372 1.099451 5.032857 4.018749 6.248463 4.865381 2.469978 3.431034 3.115614 2.650870 3.115474 0.000000 2.124137 7.490341 2.691608 6.561823 4.036915 5.213887 1.114379 8.851023 2.190822 9.822395 3.111153 2.412740 6.625875 7.087717 4.251209 5.417434 0.000000 2.125192 7.056418 2.699855 6.444037 4.098304 4.998585 1.113618 8.500018 2.188887 9.233225 2.527687 2.998899 6.690817 7.098257 4.622156 4.927707 1.799867 0.000000 7.490337 2.124136 6.561830 2.691610 5.213893 4.036925 8.851027 1.114378 9.822391 2.190822 6.625880 7.087736 3.111138 2.412756 5.417433 4.251226 9.224467 8.977105 0.000000 7.056399 2.125191 6.444031 2.699852 4.998584 4.098295 8.500003 1.113618 9.233201 2.188888 6.690806 7.098263 2.527671 2.998915 4.927713 4.622139 8.977086 8.766806 1.799867 0.000000 3.390951 8.896531 4.600715 8.223780 5.791694 6.932548 2.178019 10.258996 1.105448 11.019644 4.848930 4.753192 8.180297 8.966861 5.890638 7.121236 2.537590 2.534974 10.841613 10.308569 0.000000 2.667516 7.633323 4.051552 7.147835 4.946750 5.972305 2.174389 8.954161 1.103519 9.597477 4.295454 4.601629 7.065051 8.030924 5.032066 6.209879 3.106630 2.534677 9.655221 8.969843 1.794269 0.000000 2.668429 8.036370 4.048414 7.256435 4.899047 6.155258 2.175070 9.288733 1.103675 10.164644 4.662510 4.247700 7.006858 8.024723 4.698621 6.605388 2.536694 3.105541 9.887150 9.176953 1.793933 1.787951 0.000000 8.896524 3.390951 8.223786 4.600714 6.932560 5.791694 10.258999 2.178019 11.019638 1.105448 8.180301 8.966878 4.848916 4.753205 7.121256 5.890627 10.841612 10.308590 2.537591 2.534972 12.052597 10.614995 11.132789 0.000000 7.633316 2.667515 7.147839 4.051548 5.972320 4.946738 8.954163 2.174388 9.597472 1.103519 7.065048 8.030935 4.295447 4.601635 6.209916 5.032026 9.655219 8.969860 3.106629 2.534677 10.614995 9.091332 9.766377 1.794269 0.000000 8.036380 2.668430 7.256454 4.048416 6.155282 4.899055 9.288756 2.175070 10.164660 1.103675 7.006874 8.024750 4.662504 4.247706 6.605420 4.698614 9.887169 9.176992 2.536693 3.105541 11.132814 9.766398 10.434999 1.793933 1.787951 0.000000 C8H16O2 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 0 128.08440000000002 AuxInfo=1/0/N:9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3/rA:26OOCCC3C3CCCCHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4s5;s1;s2;s7;s8;s3;s3;s4;s4;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 4.0665393 0.3050635 0.2939671 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= 4278 NPrTT= 21168 LenC2= 3773 LenP2D= 12563. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 3.18D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 128 128 128 128 128 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -464.015229151627 -464.079724175182 -0.064495023554 -464.213979111248 -0.134254936067 -464.222120217502 -0.008141106254 -464.227156226760 -0.005036009257 -464.227189982677 -0.000033755918 -464.227193059006 -0.000003076329 -464.227250039643 -0.000056980637 -464.227250109631 -0.000000069987 -464.227250135786 -0.000000026156 -464.227250141785 -0.000000005998 -464.227250142521 -0.000000000736 -464.227250142541 -0.000000000021 -464.227250142531 0.000000000010 -464.227250143 14 4.618622282409e+02 -2.087916703123e+03 6.593798716919e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39780229. IVT= 72946 IEndB= 72946 NGot= 4160749568 MDV= 4122145592 LenX= 4122145592 LenY= 4122127727 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749172 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39714905. 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 4.54D-15 1.23D-09 XBig12= 1.45D+02 7.72D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 4.54D-15 1.23D-09 XBig12= 3.30D+01 2.05D+00. 78 vectors produced by pass 2 Test12= 4.54D-15 1.23D-09 XBig12= 6.86D-02 3.82D-02. 78 vectors produced by pass 3 Test12= 4.54D-15 1.23D-09 XBig12= 1.02D-05 4.04D-04. 29 vectors produced by pass 4 Test12= 4.54D-15 1.23D-09 XBig12= 8.71D-10 2.79D-06. 3 vectors produced by pass 5 Test12= 4.54D-15 1.23D-09 XBig12= 1.86D-14 1.43D-08. InvSVY: IOpt=1 It= 1 EMax= 1.15D-14 Solved reduced A of dimension 344 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 100.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 143.146 0.000 77.509 3.345 0.000 79.877 190.258 0.000 116.462 12.338 0.000 132.667 (Enter /mnt/data/applications/G09/g09/l716.exe) PT437.600S 2017-04-27T20:16:46.000+02:00 -18.75263 -18.75263 -9.94144 -9.94144 -9.93768 -9.93768 -9.90209 -9.90157 -9.88135 -9.88135 -0.92170 -0.92133 -0.72592 -0.68957 -0.67022 -0.62807 -0.56715 -0.54034 -0.53724 -0.49658 -0.43492 -0.43218 -0.42402 -0.42098 -0.40088 -0.39299 -0.36992 -0.35964 -0.33725 -0.33229 -0.33045 -0.32373 -0.30502 -0.30477 -0.29937 -0.26064 -0.25928 -0.22501 -0.19721 -0.19539 -0.02809 0.06998 0.07133 0.09572 0.09624 0.10218 0.11007 0.11509 0.12200 0.13229 0.15479 0.16552 0.16601 0.17213 0.17295 0.17594 0.18047 0.18189 0.19094 0.19566 0.19975 0.20172 0.20334 0.20699 0.25607 0.26692 0.26730 0.28283 0.28424 0.28543 0.29705 0.30067 0.30078 0.32003 0.32308 0.34047 0.34449 0.34940 0.36001 0.38176 0.39576 0.41361 0.42827 0.45545 0.47703 0.47763 0.48741 0.50977 0.60677 0.61165 0.66369 0.78977 0.81967 0.83725 0.85409 0.86283 0.87300 0.87656 0.90754 0.93069 0.94529 0.96459 0.97071 0.97575 0.99159 1.01773 1.04170 1.08242 1.08433 1.08596 1.09671 1.11544 1.14282 1.17561 1.17628 1.23099 1.24419 1.28328 1.31557 1.37901 1.73533 1.74679 22.39528 22.49938 22.50908 22.55770 22.58822 22.62779 22.63550 22.72565 41.53049 41.53636 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 O O C C C C C C C C H H H H H H H H H H H H H H H H -0.272845 -0.272846 -0.315148 -0.315146 -0.187937 -0.187938 -0.204242 -0.204242 -0.677702 -0.677701 0.202742 0.187498 0.202742 0.187499 0.240306 0.240307 0.184265 0.184415 0.184265 0.184415 0.200230 0.231098 0.227318 0.200231 0.231098 0.227318 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O C C C C C C C C -0.272845 -0.272846 0.075092 0.075095 0.052369 0.052370 0.164438 0.164438 -0.019056 -0.019055 0.00000 -3.04390970e-06 -7.89242920e-01 1.02039846e-05 1.43145572e+02 -1.06742594e-04 7.75093932e+01 3.34498711e+00 -1.45041318e-04 7.98766003e+01 -3.2059 0.0008 0.0009 0.0010 3.9079 11.4137 25.7722 53.0940 54.1616 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.7716 53.0905 54.1586 78.3739 88.4600 123.6112 133.8135 138.4545 233.4783 241.6173 246.3219 260.8290 270.4271 419.0054 445.0817 453.5186 538.5786 776.3530 816.7782 817.0288 832.5695 857.3178 946.3158 972.4733 985.7846 991.0241 995.7867 1059.7783 1066.4705 1098.6646 1108.3200 1128.7112 1132.1389 1135.7110 1147.9635 1178.1782 1204.5010 1250.5335 1250.6593 1269.0084 1281.3988 1325.5204 1337.1913 1385.0657 1389.0064 1399.0146 1405.1043 1459.0216 1459.0345 1466.1189 1467.0512 1480.0773 1480.0984 1492.5037 1492.6785 1700.9626 2889.9842 2890.1983 2911.5606 2912.0751 2955.4284 2955.7440 2957.1258 2957.3494 2993.7661 2993.8594 3091.2577 3091.2904 3101.7253 3101.7405 3103.5124 3111.2760 3.2910 2.1135 1.7867 2.9520 4.3003 2.5373 2.6708 2.5385 1.9851 1.1728 1.4366 2.6656 4.0824 3.4837 3.1907 2.7296 2.6497 1.8193 1.0884 1.0905 2.9019 2.1893 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