Gaussian 09 GINC-KIMIK2159 CBGUSER 000151152 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 128.0398 0 1 AuxInfo=1/0/N:8,6,7,9,3,1,2,4,5/CRV:4.3,9.1/rA:17OOOOO1CCCC3HHHHHHHH/rB:;;;;s1;s2s6;s3s6;s4s5s7;s6;s7;s8;s8;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24747.inp" -scrdir="/scratch/" chk=000151152.chk nprocshared=12 mem=21GB #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 000151152 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 16 16 16 16 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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 1 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 6 14 7 15 8 16 9 17 9 7 8 10 9 11 12 13 1.4273 0.9724 1.4264 0.9727 1.4181 0.9723 1.357 0.981 1.2243 1.5343 1.5251 1.0971 1.5167 1.095 1.0958 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 8 9 1 1 1 7 7 8 2 2 2 6 6 9 3 3 3 6 6 12 4 4 5 1 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 14 15 16 17 7 8 10 8 10 10 6 9 11 9 11 11 6 12 13 12 13 13 5 7 7 107.6699 107.4526 107.5177 111.9036 110.0189 107.9874 107.0861 115.007 107.7976 108.6616 107.5903 106.7973 108.1144 113.4021 111.7003 108.9832 111.2953 108.6147 108.4995 110.7903 111.07 106.4039 122.8992 112.3989 124.6985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 15 15 15 16 16 16 17 17 1 1 1 8 8 8 10 10 10 1 1 1 7 7 7 10 10 10 2 2 6 6 11 11 1 1 1 2 2 2 3 3 3 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 6 6 6 7 7 7 8 8 8 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 7 8 10 6 9 11 6 12 13 5 7 2 9 11 2 9 11 2 9 11 3 12 13 3 12 13 3 12 13 4 5 4 5 4 5 175.3677 -58.3811 58.475 172.1402 -65.7911 51.3547 -58.1296 64.0976 179.3705 -0.2701 -179.6273 61.6118 -56.263 -179.8849 -60.5704 -178.4452 57.9328 178.0595 60.1847 -63.4373 178.5354 57.5749 -60.4591 -58.1936 -179.1541 62.8119 62.7054 -58.2551 -176.2891 175.077 -4.2666 -66.5888 114.0677 58.5068 -120.8367 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 86 102 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 17 17 17 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= 2485 NPrTT= 12774 LenC2= 2393 LenP2D= 8750. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 3.77D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00139 0.00421 0.00520 0.00818 0.01100 0.01283 0.02269 0.03803 0.04573 0.04968 0.05156 0.05310 0.05799 0.05982 0.07290 0.07733 0.11986 0.13962 0.14506 0.15968 0.16090 0.16142 0.16623 0.17435 0.19718 0.20143 0.21418 0.23468 0.25756 0.27547 0.30103 0.31362 0.33827 0.34071 0.34224 0.34471 0.38408 0.41277 0.43365 0.45913 0.51302 0.52910 0.53020 0.53460 0.89675 RFO step: Lambda=-3.30680041D-07. 1 2 3 0.00181641 0.00000163 0.00000000 0.00000168 0.00000099 0.00000099 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 2.78282 1.86915 2.73497 1.87670 2.77414 1.87250 2.65012 1.88079 2.35342 2.92970 2.91589 2.10073 2.89552 2.08498 2.10378 2.08060 1.92701 1.87906 1.91163 1.91078 1.82083 1.95035 1.93426 1.93450 1.90455 1.91718 1.94812 1.93516 1.85828 1.92394 1.88422 1.91207 1.93716 1.94280 1.84026 1.91839 1.91668 1.90693 2.14808 1.93142 2.20364 -3.02818 -0.93706 1.20748 -1.20432 0.94802 3.02666 -1.18051 0.96231 3.02816 -0.00118 3.13076 1.00721 -1.15148 3.04373 -1.09455 3.02994 0.94196 3.07513 0.91644 -1.17154 3.06205 0.90518 -1.19323 -1.19822 2.92810 0.82969 0.90781 -1.24906 2.93572 2.95933 -0.19230 -1.15766 1.97390 0.91336 -2.23827 0.00012 0.00007 -0.00001 -0.00005 -0.00004 0.00007 -0.00005 0.00007 -0.00002 0.00002 0.00004 -0.00005 0.00006 -0.00004 -0.00005 -0.00002 -0.00007 -0.00008 -0.00004 0.00005 0.00001 -0.00003 0.00000 0.00001 -0.00003 0.00004 -0.00001 0.00002 -0.00002 -0.00003 0.00001 0.00003 -0.00006 0.00002 0.00001 0.00000 -0.00001 0.00004 -0.00008 -0.00006 0.00014 -0.00005 -0.00004 -0.00002 0.00001 -0.00001 0.00002 0.00003 0.00001 0.00007 -0.00001 -0.00001 0.00002 0.00002 -0.00001 0.00004 0.00004 0.00002 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00003 -0.00001 -0.00004 0.00007 -0.00007 0.00000 -0.00019 -0.00001 0.00016 -0.00025 0.00009 0.00002 0.00027 0.00011 0.00009 0.00002 0.00006 -0.00015 -0.00005 0.00020 -0.00013 0.00002 0.00014 0.00009 -0.00016 0.00002 -0.00028 -0.00007 -0.00021 0.00037 0.00006 0.00012 -0.00005 0.00013 -0.00021 0.00006 0.00017 -0.00012 -0.00016 0.00025 -0.00008 -0.00006 -0.00002 0.00012 -0.00159 -0.00135 -0.00138 -0.00016 -0.00002 -0.00022 0.00006 0.00047 0.00098 0.00100 0.00061 0.00099 0.00100 0.00061 0.00101 0.00102 0.00063 0.00063 0.00045 0.00045 0.00054 0.00036 0.00036 0.00042 0.00024 0.00024 -0.00019 0.00024 -0.00032 0.00010 0.00005 0.00047 0.00040 0.00012 0.00019 -0.00014 -0.00006 0.00013 0.00013 0.00010 -0.00015 0.00000 0.00007 -0.00015 0.00014 -0.00014 -0.00020 -0.00008 -0.00038 -0.00019 -0.00013 0.00004 0.00000 -0.00022 -0.00014 0.00016 -0.00005 0.00024 -0.00012 0.00008 -0.00006 -0.00004 0.00027 -0.00012 -0.00016 -0.00001 -0.00005 -0.00011 -0.00022 0.00057 -0.00017 -0.00042 0.00060 -0.00270 -0.00263 -0.00258 0.00053 0.00045 0.00031 0.00328 0.00302 0.00366 -0.00051 -0.00021 0.00110 0.00111 0.00112 0.00128 0.00129 0.00130 0.00092 0.00092 0.00094 -0.00027 -0.00007 -0.00056 -0.00031 -0.00011 -0.00060 -0.00011 0.00009 -0.00040 0.00142 0.00173 0.00130 0.00161 0.00152 0.00183 0.00037 0.00010 0.00015 -0.00007 -0.00012 0.00013 -0.00006 0.00009 0.00001 -0.00026 0.00016 -0.00013 0.00041 -0.00003 -0.00010 -0.00006 -0.00032 -0.00034 -0.00019 0.00024 -0.00013 -0.00020 0.00000 0.00025 -0.00020 0.00026 -0.00039 0.00001 -0.00028 0.00033 0.00033 -0.00001 -0.00021 0.00012 -0.00026 -0.00005 -0.00005 0.00045 -0.00034 -0.00018 0.00052 -0.00276 -0.00265 -0.00246 -0.00106 -0.00090 -0.00107 0.00313 0.00300 0.00345 -0.00045 0.00026 0.00208 0.00211 0.00172 0.00227 0.00229 0.00191 0.00192 0.00195 0.00156 0.00036 0.00038 -0.00011 0.00023 0.00025 -0.00024 0.00031 0.00033 -0.00016 0.00123 0.00197 0.00097 0.00171 0.00157 0.00231 2.78319 1.86926 2.73512 1.87663 2.77402 1.87264 2.65006 1.88089 2.35343 2.92944 2.91604 2.10060 2.89594 2.08495 2.10368 2.08054 1.92669 1.87873 1.91144 1.91102 1.82070 1.95015 1.93426 1.93475 1.90435 1.91744 1.94773 1.93517 1.85800 1.92427 1.88455 1.91206 1.93695 1.94292 1.84000 1.91834 1.91663 1.90738 2.14775 1.93124 2.20416 -3.03095 -0.93972 1.20503 -1.20537 0.94711 3.02559 -1.17739 0.96532 3.03160 -0.00163 3.13102 1.00930 -1.14937 3.04546 -1.09228 3.03224 0.94388 3.07705 0.91839 -1.16997 3.06241 0.90556 -1.19334 -1.19799 2.92835 0.82945 0.90812 -1.24873 2.93555 2.96056 -0.19033 -1.15669 1.97561 0.91493 -2.23596 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000137 0.000041 0.005654 0.001817 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.674243e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 6 14 7 15 8 16 9 17 9 7 8 10 9 11 12 13 1.4726 0.9891 1.4473 0.9931 1.468 0.9909 1.4024 0.9953 1.2454 1.5503 1.543 1.1117 1.5322 1.1033 1.1133 1.101 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 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 6 7 8 9 1 1 1 7 7 8 2 2 2 6 6 9 3 3 3 6 6 12 4 4 5 1 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 14 15 16 17 7 8 10 8 10 10 6 9 11 9 11 11 6 12 13 12 13 13 5 7 7 110.4096 107.6623 109.5284 109.4796 104.3257 111.7469 110.8249 110.8389 109.1226 109.8463 111.6193 110.8763 106.4717 110.2336 107.9581 109.5535 110.9911 111.3144 105.439 109.9155 109.8177 109.2593 123.0762 110.662 126.2593 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001 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 14 14 14 15 15 15 16 16 16 17 17 1 1 1 8 8 8 10 10 10 1 1 1 7 7 7 10 10 10 2 2 6 6 11 1 1 1 2 2 2 3 3 3 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 6 6 6 7 7 7 8 8 8 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 7 8 10 6 9 11 6 12 13 5 7 2 9 11 2 9 11 2 9 11 3 12 13 3 12 13 3 12 13 4 5 4 5 4 -173.5021 -53.6898 69.1836 -69.0023 54.3174 173.415 -67.6383 55.1365 173.5006 -0.0675 179.3793 57.709 -65.9748 174.3929 -62.7134 173.6029 53.9706 176.1919 52.5081 -67.1242 175.4426 51.8629 -68.3671 -68.6527 167.7677 47.5377 52.0139 -71.5658 168.2042 169.5571 -11.0177 -66.3292 113.096 52.3317 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 128.0398 AuxInfo=1/0/N:8,6,7,9,3,1,2,4,5/CRV:4.3,9.1/rA:17OOOOO1CCCC3HHHHHHHH/rB:;;;;s1;s2s6;s3s6;s4s5s7;s6;s7;s8;s8;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.816977 0.000000 3.650933 3.510583 0.000000 3.537043 3.582619 4.737053 0.000000 3.471588 2.651668 5.421815 2.268266 0.000000 1.427277 2.389878 2.430579 3.023104 3.481561 0.000000 2.427052 1.426395 2.995271 2.389590 2.431702 1.534317 0.000000 2.389003 2.953769 1.418095 4.436866 4.810284 1.525074 2.580369 0.000000 2.924838 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-0.01505 0.03637 -0.06918 0.05267 -0.00981 -0.00302 -0.00188 -0.00909 -0.00328 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 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 H 1S 2S 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 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 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 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 H 1S|2S|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 1.13230 0.85949 0.94376 0.91154 1.21983 1.23592 1.00615 0.43914 0.44138 0.22605 1.13230 0.85948 0.94450 0.91450 1.27531 1.04225 1.14334 0.46173 0.30369 0.33806 1.13229 0.85954 0.94592 0.89296 1.32242 0.99352 1.14880 0.52501 0.19195 0.40023 1.13227 0.85946 0.94967 0.86481 1.12119 1.11570 1.24489 0.32469 0.31480 0.48136 1.13251 0.85917 0.97872 0.83574 1.17229 1.18624 1.03157 0.29611 0.33620 0.36636 1.17439 0.81404 0.75010 0.53690 0.88989 0.88390 0.80216 0.05344 0.13775 0.07948 1.17433 0.81403 0.74716 0.55797 0.88761 0.77686 0.93529 0.05888 0.00563 0.16478 1.17434 0.81417 0.74647 0.60493 0.88039 0.91785 0.82415 0.09739 0.20336 0.11728 1.17459 0.81389 0.81332 0.19634 0.93150 0.79726 0.73574 0.12543 0.10241 0.17033 0.52247 0.26879 0.51410 0.24333 0.52255 0.29346 0.51265 0.20992 0.49923 0.15633 0.49722 0.14621 0.50048 0.16696 0.47604 0.13745 -0.6216 -4.3306 -0.9016 4.4669 -53.5709 -53.3524 -46.7550 -3.9994 8.8813 3.5197 -2.3448 -2.1263 4.4711 -3.9994 8.8813 3.5197 29.9657 -7.1766 -4.2161 -0.8705 -24.7644 -23.5861 5.8771 5.3068 4.7737 5.2398 -1032.6652 -265.6484 -207.7701 -75.5789 24.8123 11.8559 3.3206 32.7276 7.2278 -161.3440 -209.1430 -81.3108 11.8795 -9.1427 1.0285 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.0398 AuxInfo=1/0/N:8,6,7,9,3,1,2,4,5/CRV:4.3,9.1/rA:17OOOOO1CCCC3HHHHHHHH/rB:;;;;s1;s2s6;s3s6;s4s5s7;s6;s7;s8;s8;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.790585 0.000000 3.784519 3.725976 0.000000 3.610457 3.675113 4.529856 0.000000 3.399327 2.815126 5.507091 2.328936 0.000000 1.472607 2.480228 2.481703 2.979175 3.484033 0.000000 2.387864 1.447282 3.065722 2.414720 2.481114 1.550331 0.000000 2.496652 3.006800 1.468012 4.332773 4.847325 1.543021 2.546851 0.000000 2.899763 2.454157 4.393029 1.402382 1.245374 2.528720 1.532245 3.896132 0.000000 2.137364 3.424170 2.681820 2.592923 3.786308 1.111657 2.183683 2.186638 2.703179 0.000000 3.347037 2.053649 2.660944 2.622573 3.215804 2.162320 1.103323 2.711355 2.167190 2.535994 0.000000 2.699722 3.934189 2.140681 5.060851 5.608834 2.188738 3.504094 1.113272 4.708738 2.604825 3.778105 0.000000 2.821371 2.582699 2.056166 4.878803 4.946722 2.178316 2.689973 1.101004 4.162922 3.089930 2.882008 1.805595 0.000000 0.989114 3.669422 4.000549 4.361278 4.334715 2.040299 3.275345 2.654887 3.823870 2.480044 4.134543 2.430389 3.086836 0.000000 2.472878 0.993106 4.413844 3.912700 2.587005 2.716018 1.988230 3.430860 2.574862 3.677928 2.872918 4.172715 3.026609 3.348949 0.000000 4.048399 4.430677 0.990886 4.466750 5.804769 2.730506 3.511552 2.027166 4.618869 2.518486 3.110840 2.386971 2.888911 4.156926 5.060000 0.000000 4.263244 4.410653 5.519160 0.995274 2.416239 3.861351 3.286568 5.279061 1.971835 3.442628 3.553336 5.956074 5.811854 4.992327 4.517229 5.416639 0.000000 2.3725531 1.0341730 0.9594881 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= 105 105 105 105 105 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 2485 NPrTT= 12774 LenC2= 2396 LenP2D= 8749. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 4.01D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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= 105 105 105 105 105 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -532.428327442312 -532.506075992971 -0.077748550659 -532.593260626667 -0.087184633696 -531.833570335054 0.759690291614 -532.597437330508 -0.763866995454 -532.684346516436 -0.086909185929 -532.685005571301 -0.000659054864 -532.685162150355 -0.000156579055 -532.685174869897 -0.000012719541 -532.685142744035 0.000032125861 -532.685142572497 0.000000171539 -532.685142867806 -0.000000295310 -532.685142876466 -0.000000008660 -532.685142894836 -0.000000018370 -532.685142895074 -0.000000000238 -532.685142895067 0.000000000007 -532.685142895077 -0.000000000009 -532.685142895 17 5.311071950663e+02 -2.244059588344e+03 6.849484202496e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17080661. IVT= 54200 IEndB= 54200 NGot= 2818572288 MDV= 2802435133 LenX= 2802435133 LenY= 2802423456 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.44570152e-01 -1.70380194e+00 -3.54700653e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 8 8 8 6 6 6 6 1 1 1 1 1 1 1 1 0.023375282 0.019696496 -0.007136247 -0.017894868 0.018551010 -0.001098767 -0.010707840 -0.002508053 0.029328947 -0.010454578 -0.031469496 -0.003403181 0.027098262 0.023061759 0.002319906 -0.003630148 -0.011395733 0.000873214 -0.003390064 0.009483971 -0.002906128 0.001825062 0.014161923 -0.001593701 -0.013633049 -0.001269660 -0.004787160 0.000931062 -0.015295679 0.004752951 -0.006009747 -0.015448286 0.000159788 -0.001994605 -0.000718158 -0.015124458 0.003310310 0.002595974 0.005268486 -0.007610730 0.000012271 -0.014284867 0.008967807 0.008962047 0.011024764 -0.000956062 -0.017899773 -0.000048602 0.010773906 -0.000520613 -0.003344946 0.031469496 0.012118107 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -532.709506130752 -532.709559431922 -0.000053301170 -532.709548761671 0.000010670251 -532.709561438313 -0.000012676642 -532.709561840817 -0.000000402504 -532.709561876450 -0.000000035633 -532.709561878286 -0.000000001836 -532.709561878361 -0.000000000075 -532.709561878374 -0.000000000013 -532.709561878374 0.000000000000 -532.709561878 10 5.304500149716e+02 -2.230554623147e+03 6.785764604517e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17080010. IVT= 54200 IEndB= 54200 NGot= 2818572288 MDV= 2802435133 LenX= 2802435133 LenY= 2802423456 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= 5671 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 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 -18.821478 -18.786567 -18.778186 -18.777678 -18.766684 -10.044858 -9.976228 -9.975694 -9.959300 -1.027266 -0.962957 -0.949981 -0.942203 -0.932851 -0.721761 -0.659891 -0.585415 -0.556140 -0.496682 -0.478904 -0.472137 -0.433649 -0.424242 -0.412661 -0.394287 -0.374815 -0.360344 -0.349987 -0.324229 -0.296137 -0.286895 -0.286069 -0.255236 -0.246027 -0.236696 -0.228318 -0.059308 0.002434 0.021448 0.028018 0.068925 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1.772316 1.948752 2.247737 1.709490 1.600021 1.645619 1.807824 1.588843 2.465920 1.517879 1.491667 2.178172 1.577305 2.228630 2.160975 2.338681 1.833831 1.778433 1.962361 1.889839 2.891022 2.808508 2.635045 2.498670 2.449520 2.516849 2.505088 2.520598 2.708830 2.754140 2.778946 2.668251 2.938977 2.988416 3.048676 3.242239 2.788914 2.814365 2.964734 2.735528 2.780661 2.528133 2.790752 2.826952 2.756629 2.875564 2.939513 2.942737 4.854277 4.797121 4.921419 5.025976 4.891564 57.410615 57.407393 57.394580 57.374788 105.854598 105.853201 105.850514 105.847806 105.843705 5.304500149716D+02 PT796.700S Sat Sep 2 18:08:37 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O O O C C C C H H H H H H H H -0.415551 -0.415164 -0.412646 -0.408837 -0.194907 -0.122049 -0.122526 -0.380333 0.139197 0.208739 0.242564 0.183991 0.277439 0.344434 0.356571 0.332566 0.386513 0.00000 -10.04486 -9.97623 -9.97569 -9.95930 -1.02727 -0.96296 -0.94998 -0.94220 -0.93285 -0.72176 -0.65989 -0.58542 -0.55614 -0.49668 -0.47890 -0.47214 -0.43365 -0.42424 -0.41266 -0.39429 -0.37481 -0.36034 -0.34999 -0.32423 -0.29614 -0.28690 -0.28607 -0.25524 -0.24603 -0.23670 -0.22832 -0.05931 0.00243 0.02145 0.02802 0.06892 0.09891 0.10926 0.11895 0.12858 0.13248 0.14549 0.17022 0.18378 0.19493 0.21433 0.23567 0.26058 0.27270 0.30628 0.32572 0.34589 0.36047 0.36700 0.38241 0.40851 0.43287 0.45747 0.47099 0.48609 0.57048 0.60760 0.61032 0.63703 0.65159 0.66138 0.69951 0.74048 0.74085 0.77278 0.79003 0.81537 0.83355 0.84253 0.87313 0.90175 0.91271 0.92074 0.96178 1.00834 1.04269 1.06989 1.09439 1.12227 1.13571 1.21569 1.30181 1.56847 1.60948 1.64504 1.69163 1.71376 22.35172 22.49057 22.57029 22.60600 41.43409 41.45161 41.47948 41.50443 41.52125 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 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 -18.82148 -18.78657 -18.77819 -18.77768 -18.76668 -10.04486 -9.97623 -9.97569 -9.95930 -1.02727 -0.96296 -0.94998 -0.94220 -0.93285 -0.72176 -0.65989 -0.58542 -0.55614 -0.49668 -0.47890 -0.47214 -0.43365 -0.42424 -0.41266 -0.39429 -0.37481 -0.36034 -0.34999 -0.32423 -0.29614 -0.28690 -0.28607 -0.25524 -0.24603 -0.23670 -0.22832 -0.05931 0.00243 0.02145 0.02802 0.06892 0.09891 0.10926 0.11895 0.12858 0.13248 0.14549 0.17022 0.18378 0.19493 0.21433 0.23567 0.26058 0.27270 0.30628 0.32572 0.34589 0.36047 0.36700 0.38241 0.40851 0.43287 0.45747 0.47099 0.48609 0.57048 0.60760 0.61032 0.63703 0.65159 0.66138 0.69951 0.74048 0.74085 0.77278 0.79003 0.81537 0.83355 0.84253 0.87313 0.90175 0.91271 0.92074 0.96178 1.00834 1.04269 1.06989 1.09439 1.12227 1.13571 1.21569 1.30181 1.56847 1.60948 1.64504 1.69163 1.71376 22.35172 22.49057 22.57029 22.60600 41.43409 41.45161 41.47948 41.50443 41.52125 -0.00002 0.58058 0.00009 0.00005 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00542 -0.09534 0.04219 0.04296 0.05777 0.03398 0.01670 -0.00941 0.01013 -0.01629 0.01033 -0.00322 -0.00121 -0.00673 -0.00364 0.01175 0.01515 0.00822 0.01758 -0.03839 -0.01616 -0.00366 -0.00831 -0.00334 -0.00010 0.00005 0.00454 -0.00413 -0.04915 0.01322 0.01221 -0.00572 0.01125 -0.01907 0.01736 -0.00720 0.01150 0.00447 0.00472 0.00438 -0.01354 0.00813 -0.00154 0.01323 -0.00411 0.00736 -0.01601 0.00666 0.00515 0.00245 0.00153 0.00845 -0.00465 0.00931 -0.00994 0.00099 0.00653 0.01243 0.00096 -0.00090 -0.00181 0.01042 -0.00450 -0.00290 0.00509 -0.01994 -0.00880 -0.01243 -0.00323 0.00376 -0.04563 0.00182 0.00193 -0.00189 0.00987 0.00852 0.01712 -0.00662 0.00672 -0.02316 0.02637 -0.01673 -0.03018 0.05314 -0.01403 0.08015 -0.07374 0.06168 -0.00237 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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 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 H 1S 2S 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 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 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 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 H 1S|2S|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 1.13234 0.85950 0.94249 0.91950 1.19656 1.19108 1.05143 0.45037 0.43539 0.28717 1.13234 0.85947 0.94667 0.91280 1.30934 0.95791 1.17550 0.50214 0.22301 0.40606 1.13238 0.85947 0.94943 0.90855 1.32266 0.97378 1.13316 0.53117 0.20481 0.40935 1.13237 0.85939 0.95310 0.88793 1.12103 1.07805 1.24644 0.34524 0.30953 0.49431 1.13256 0.85913 0.98058 0.84775 1.14462 1.19132 1.03503 0.28575 0.36350 0.36988 1.17450 0.81407 0.75004 0.54853 0.88587 0.84817 0.80035 0.04180 0.15617 0.08854 1.17438 0.81403 0.74446 0.56174 0.87421 0.77911 0.92219 0.04223 0.05468 0.15938 1.17442 0.81419 0.74409 0.62567 0.87165 0.83555 0.87790 0.10575 0.14735 0.17212 1.17470 0.81388 0.81273 0.23996 0.91639 0.78062 0.72015 0.11719 0.08765 0.17495 0.51284 0.26177 0.50655 0.21482 0.51362 0.29911 0.50978 0.22640 0.48621 0.16411 0.47638 0.15702 0.48971 0.17214 0.47162 0.14321 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O O O C C C C H H H H H H H H -0.465837 -0.425246 -0.424780 -0.427386 -0.210125 -0.108038 -0.126407 -0.368690 0.161804 0.225390 0.278631 0.187262 0.263815 0.349688 0.366591 0.338150 0.385177 0.00000 -6.11881052e-01 -1.09887271e+00 -1.53592583e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5552 -2.7931 -3.9039 5.0459 -53.9484 -48.9185 -53.5877 -5.0772 7.1424 -0.4757 -1.7969 3.2331 -1.4361 -5.0772 7.1424 -0.4757 15.6598 6.7484 -28.9624 1.3218 -21.8266 -26.4021 0.0462 1.6933 -9.1816 0.1150 -1019.6796 -281.5079 -223.1443 -79.9239 26.4298 10.0967 9.3960 19.1303 -14.3124 -157.2888 -208.5663 -102.3204 19.0557 -5.1170 -16.7021 0 -532.7095619 3.388E-9 6.8E-5 -1.3359688,2.4037032,-1.0677344,-3.7747821,5.310211,-0.3536876 C01 [X(C4H8O5)] -0.6118811 -1.0988727 -1.5359258 @ 0.000074024 0.000161167 0.000004320 -0.000021712 0.000037708 0.000023027 -0.000027873 0.000099173 0.000025202 -0.000035184 0.000091872 0.000039503 0.000042329 -0.000081900 -0.000007895 -0.000048221 -0.000212041 0.000028981 -0.000003267 -0.000127091 0.000031748 -0.000150766 0.000136976 -0.000071196 0.000016494 0.000107864 -0.000031301 0.000013755 0.000038397 0.000035766 -0.000007197 0.000057364 -0.000015846 0.000033616 -0.000037988 0.000034260 0.000059171 -0.000037956 0.000035643 -0.000032753 -0.000068179 -0.000071773 -0.000024548 -0.000064890 0.000003943 0.000058874 -0.000064829 -0.000037666 0.000053258 -0.000035646 -0.000026716 128.0398 AuxInfo=1/0/N:8,6,7,9,3,1,2,4,5/CRV:4.3,9.1/rA:17OOOOO1CCCC3HHHHHHHH/rB:;;;;s1;s2s6;s3s6;s4s5s7;s6;s7;s8;s8;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2151 CBGUSER 000151152 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C4H8O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 128.0398 0 1 AuxInfo=1/0/N:8,6,7,9,3,1,2,4,5/CRV:4.3,9.1/rA:17OOOOO1CCCC3HHHHHHHH/rB:;;;;s1;s2s6;s3s6;s4s5s7;s6;s7;s8;s8;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12147.inp" -scrdir="/scratch/" chk=000151152-Freq.chk nprocshared=12 mem=21GB #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 000151152 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 16 16 16 16 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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| 0.000205 0.000081 0.023651 0.008493 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.374675e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 488.8185768049 106 248 106 36 36 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.0398 AuxInfo=1/0/N:8,6,7,9,3,1,2,4,5/CRV:4.3,9.1/rA:17OOOOO1CCCC3HHHHHHHH/rB:;;;;s1;s2s6;s3s6;s4s5s7;s6;s7;s8;s8;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.790585 0.000000 3.784519 3.725977 0.000000 3.610458 3.675114 4.529857 0.000000 3.399327 2.815126 5.507091 2.328936 0.000000 1.472607 2.480228 2.481703 2.979176 3.484032 0.000000 2.387864 1.447282 3.065723 2.414720 2.481113 1.550331 0.000000 2.496652 3.006800 1.468012 4.332773 4.847324 1.543021 2.546851 0.000000 2.899763 2.454157 4.393029 1.402383 1.245374 2.528719 1.532245 3.896131 0.000000 2.137365 3.424170 2.681820 2.592923 3.786308 1.111657 2.183683 2.186638 2.703179 0.000000 3.347037 2.053649 2.660944 2.622573 3.215804 2.162320 1.103323 2.711355 2.167190 2.535994 0.000000 2.699722 3.934188 2.140681 5.060851 5.608833 2.188737 3.504094 1.113271 4.708737 2.604825 3.778105 0.000000 2.821371 2.582699 2.056165 4.878803 4.946721 2.178316 2.689973 1.101004 4.162921 3.089929 2.882007 1.805594 0.000000 0.989113 3.669422 4.000549 4.361279 4.334714 2.040298 3.275344 2.654886 3.823869 2.480044 4.134542 2.430388 3.086836 0.000000 2.472879 0.993106 4.413845 3.912701 2.587004 2.716019 1.988230 3.430861 2.574862 3.677929 2.872918 4.172715 3.026610 3.348950 0.000000 4.048401 4.430678 0.990886 4.466751 5.804770 2.730507 3.511553 2.027167 4.618869 2.518486 3.110840 2.386971 2.888911 4.156926 5.060001 0.000000 4.263245 4.410653 5.519161 0.995273 2.416239 3.861351 3.286568 5.279061 1.971835 3.442628 3.553336 5.956073 5.811853 4.992327 4.517230 5.416640 0.000000 C4H8O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.0398 AuxInfo=1/0/N:8,6,7,9,3,1,2,4,5/CRV:4.3,9.1/rA:17OOOOO1CCCC3HHHHHHHH/rB:;;;;s1;s2s6;s3s6;s4s5s7;s6;s7;s8;s8;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;; 2.3725524 1.0341731 0.9594881 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= 2485 NPrTT= 12774 LenC2= 2396 LenP2D= 8749. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 4.01D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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= 105 105 105 105 105 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -532.470974729818 -532.541063109196 -0.070088379378 -532.611851829334 -0.070788720138 -531.931865320109 0.679986509225 -532.637074637376 -0.705209317267 -532.707829712803 -0.070755075427 -532.709268948645 -0.001439235842 -532.709578904810 -0.000309956165 -532.709591651949 -0.000012747139 -532.709592314786 -0.000000662837 -532.709560017044 0.000032297741 -532.709560056144 -0.000000039099 -532.709560043437 0.000000012707 -532.709560091029 -0.000000047592 -532.709560093901 -0.000000002872 -532.709560093980 -0.000000000079 -532.709560093989 -0.000000000009 -532.709560094 17 5.304500520828e+02 -2.230554599454e+03 6.785764104722e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=17080186. IVT= 54376 IEndB= 54376 NGot= 2818572288 MDV= 2802434957 LenX= 2802434957 LenY= 2802423280 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= 5671 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 2818572008 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=17073015. 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 4.67D-15 1.85D-09 XBig12= 7.04D+01 3.44D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 4.67D-15 1.85D-09 XBig12= 3.14D+01 1.56D+00. 51 vectors produced by pass 2 Test12= 4.67D-15 1.85D-09 XBig12= 4.70D-02 3.18D-02. 51 vectors produced by pass 3 Test12= 4.67D-15 1.85D-09 XBig12= 3.67D-05 7.24D-04. 32 vectors produced by pass 4 Test12= 4.67D-15 1.85D-09 XBig12= 2.42D-09 4.79D-06. 3 vectors produced by pass 5 Test12= 4.67D-15 1.85D-09 XBig12= 2.21D-13 5.26D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 239 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 60.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 67.804 -2.575 62.590 0.321 1.248 50.270 100.605 -18.347 115.654 1.974 3.996 80.747 (Enter /mnt/data/applications/G09/g09/l716.exe) PT287.400S Sat Sep 2 18:09:06 2017 -18.82147 -18.78658 -18.77819 -18.77768 -18.76669 -10.04486 -9.97622 -9.97569 -9.95930 -1.02726 -0.96296 -0.94998 -0.94220 -0.93286 -0.72176 -0.65989 -0.58541 -0.55614 -0.49668 -0.47890 -0.47214 -0.43365 -0.42424 -0.41266 -0.39429 -0.37481 -0.36034 -0.34999 -0.32423 -0.29614 -0.28689 -0.28607 -0.25524 -0.24603 -0.23670 -0.22832 -0.05931 0.00243 0.02146 0.02802 0.06892 0.09891 0.10926 0.11895 0.12857 0.13248 0.14549 0.17022 0.18378 0.19491 0.21433 0.23567 0.26057 0.27271 0.30629 0.32572 0.34590 0.36046 0.36703 0.38240 0.40851 0.43288 0.45749 0.47099 0.48610 0.57048 0.60759 0.61031 0.63705 0.65159 0.66138 0.69950 0.74049 0.74086 0.77278 0.79001 0.81537 0.83355 0.84253 0.87313 0.90174 0.91271 0.92074 0.96177 1.00832 1.04269 1.06989 1.09438 1.12227 1.13570 1.21569 1.30181 1.56847 1.60947 1.64503 1.69164 1.71378 22.35172 22.49057 22.57029 22.60601 41.43409 41.45161 41.47947 41.50443 41.52125 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O O O C C C C H H H H H H H H -0.465871 -0.425237 -0.424792 -0.427374 -0.210096 -0.107991 -0.126361 -0.368586 0.161709 0.225335 0.278634 0.187230 0.263801 0.349702 0.366585 0.338147 0.385165 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O O O O C C C C -0.116169 -0.058652 -0.086645 -0.042210 -0.210096 0.117344 0.152273 0.082445 0.161709 0.00000 -6.62308598e-01 8.50584742e-01 1.66702564e+00 6.78035218e+01 -2.57461987e+00 6.25901202e+01 3.20507187e-01 1.24760185e+00 5.02697472e+01 -9.6028 -1.4196 0.0012 0.0012 0.0013 6.4878 50.0312 68.8746 114.7615 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 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 50.0240 68.8723 114.7518 156.7047 191.1321 222.0186 231.9928 251.2244 320.7194 376.3548 388.9608 417.5070 469.3820 547.5732 594.1718 639.3124 701.9166 816.5279 904.3373 957.8167 977.1019 998.6128 1036.2138 1057.7986 1071.6353 1156.3044 1167.0231 1234.6124 1279.9621 1299.9487 1305.6706 1342.2670 1364.3197 1374.1250 1390.7762 1459.3512 1677.5013 2942.1920 2969.5841 3070.1759 3105.1742 3518.1419 3544.2628 3557.8586 3583.7010 6.0551 8.8985 4.5991 3.6682 3.3598 1.1221 2.5227 4.0112 1.1577 1.9733 3.3089 4.8175 5.1234 1.9831 3.6613 1.9679 3.7873 3.9508 3.7709 2.4336 3.3556 4.3377 2.7766 2.4230 2.0861 1.2599 1.1775 1.3466 1.2777 1.8050 1.3776 1.2457 1.5750 1.2440 1.2459 1.0748 9.4291 1.0705 1.0838 1.0846 1.0938 1.0642 1.0649 1.0664 1.0666 0.0089 0.0249 0.0357 0.0531 0.0723 0.0326 0.0800 0.1492 0.0702 0.1647 0.2949 0.4948 0.6651 0.3503 0.7616 0.4739 1.0994 1.5520 1.8170 1.3154 1.8875 2.5486 1.7566 1.5974 1.4115 0.9925 0.9448 1.2093 1.2333 1.7971 1.3837 1.3223 1.7273 1.3840 1.4198 1.3487 15.6331 5.4599 5.6313 6.0237 6.2138 7.7607 7.8817 7.9531 8.0705 2.8656 2.3280 1.4191 8.7371 17.8333 118.0741 38.7520 8.3195 97.3947 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