Gaussian 09 GINC-KIMIK2109 CBGUSER 000012170 EM64L-G09RevD.01 17-Apr-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 132.0731 0 1 AuxInfo=1/0/N:10,7,6,8,5,9,4,3,1,2/CRV:2.3,3.3,4.3,6.3,7.3,8.1/rA:18OOO1C3CC3C3C3C3CHHHHHHHH/rB:;;s1;s2s4;s4;s6;s1s7;s2s3;s9;s5;s5;s6;s7;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29078.inp" -scrdir="/scratch/" chk=000012170.chk nprocshared=8 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 000012170 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 0 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 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 1 1 2 2 3 4 4 5 5 6 6 7 7 8 9 10 10 10 4 8 5 9 9 5 6 11 12 7 13 8 14 15 10 16 17 18 1.3452 1.3589 1.4311 1.3635 1.2235 1.5004 1.3544 1.0962 1.0961 1.4152 1.0804 1.3755 1.0805 1.0802 1.4987 1.0929 1.0929 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 1 1 5 2 2 2 4 4 11 4 4 7 6 6 8 1 1 7 2 2 3 9 9 9 16 16 17 1 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 8 9 5 6 6 4 11 12 11 12 12 7 13 13 8 14 14 7 15 15 3 10 10 16 17 18 17 18 18 105.4341 115.4488 115.1105 112.719 132.1705 109.0553 109.5047 109.6916 109.9111 109.2959 109.369 105.1626 127.3368 127.5006 106.1245 127.6078 126.2677 110.5598 115.6369 133.8032 126.4098 109.5321 124.058 109.8295 109.832 109.365 110.6509 108.562 108.5675 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 4 4 9 9 9 5 5 1 1 1 6 6 6 1 1 5 5 4 4 13 13 6 6 14 14 2 2 2 3 3 3 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 9 9 9 9 9 9 4 4 8 8 5 5 5 9 9 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 10 5 6 7 15 4 11 12 3 10 2 11 12 2 11 12 7 13 7 13 8 14 8 14 1 15 1 15 16 17 18 16 17 18 -179.9908 -0.0055 0.0118 179.9984 179.997 59.693 -60.3376 0.0031 179.9738 59.8861 179.9397 -60.0241 -120.0957 -0.0421 119.9941 -0.0027 -179.9835 179.9795 -0.0014 0.0096 -179.9872 179.9904 -0.0064 -0.0135 -179.9968 179.9833 0.0001 60.9493 -60.9611 179.9899 -119.0791 119.0104 -0.0385 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 90 108 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 18 18 18 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= 2926 NPrTT= 15112 LenC2= 2756 LenP2D= 9863. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 2.50D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00121 0.00231 0.00743 0.01268 0.02014 0.02187 0.02223 0.02367 0.03286 0.04325 0.05150 0.05948 0.06523 0.07436 0.07539 0.11494 0.13745 0.15487 0.15983 0.16049 0.16101 0.16224 0.16531 0.20729 0.22249 0.23340 0.24666 0.25381 0.26014 0.30608 0.31801 0.33481 0.33986 0.34214 0.34500 0.34520 0.34571 0.35520 0.35962 0.35986 0.36157 0.37967 0.45556 0.47997 0.52568 0.54114 0.55505 0.94811 RFO step: Lambda=-3.32358216D-08. 1 2 0.00077270 0.00000050 0.00000034 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 2.67442 2.65196 2.85082 2.65609 2.36289 2.80244 2.62190 2.08144 2.08723 2.73523 2.05697 2.61715 2.05600 2.05288 2.85983 2.08525 2.08558 2.07738 1.86204 2.03558 2.04163 1.90448 2.33706 1.92298 1.84530 1.87841 1.92387 1.96204 1.92714 1.87492 2.19524 2.21301 1.86249 2.21656 2.20414 1.92084 2.01882 2.34352 2.15820 1.91612 2.20887 1.92312 1.91779 1.91402 1.87329 1.91825 1.91703 3.14112 0.00409 -0.00562 3.13895 -2.16812 2.03652 -0.02327 -0.03864 3.10357 1.40322 -2.84999 -0.69181 -1.74436 0.28561 2.44379 -0.00114 -3.13605 -3.13709 0.01119 -0.00229 3.13919 3.13253 -0.00918 0.00492 -3.14043 -3.13656 0.00128 1.00919 -1.05144 3.12292 -2.13177 2.09079 -0.01804 0.00003 0.00000 -0.00005 0.00005 -0.00002 0.00000 0.00003 0.00001 0.00003 0.00004 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00007 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 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 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00007 0.00002 -0.00001 0.00002 0.00006 0.00003 0.00002 0.00006 0.00000 0.00005 0.00000 0.00000 0.00006 0.00001 0.00000 0.00002 0.00004 0.00017 -0.00003 -0.00001 0.00005 -0.00005 0.00009 -0.00003 -0.00005 0.00008 -0.00004 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00003 0.00001 0.00003 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00021 -0.00001 -0.00011 0.00002 0.00038 0.00041 0.00042 0.00047 0.00023 0.00029 0.00034 0.00031 0.00058 0.00064 0.00060 0.00013 -0.00012 -0.00015 -0.00040 -0.00019 0.00000 0.00006 0.00025 0.00019 0.00002 0.00000 -0.00017 -0.00004 -0.00006 -0.00006 -0.00028 -0.00030 -0.00030 0.00005 0.00003 -0.00018 0.00008 -0.00002 0.00001 0.00000 0.00000 0.00008 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00010 0.00005 -0.00001 -0.00004 0.00017 -0.00015 -0.00015 -0.00005 0.00003 0.00013 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00003 0.00002 0.00001 -0.00007 0.00006 -0.00002 -0.00006 0.00001 -0.00001 0.00007 0.00000 0.00007 0.00008 0.00003 -0.00006 0.00096 0.00101 0.00101 0.00005 0.00007 -0.00046 -0.00057 -0.00041 -0.00047 -0.00057 -0.00042 -0.00015 -0.00017 -0.00014 -0.00016 0.00017 0.00022 0.00019 0.00024 -0.00012 -0.00001 -0.00018 -0.00007 -0.00046 -0.00040 -0.00037 -0.00043 -0.00037 -0.00035 0.00004 0.00002 -0.00025 0.00011 -0.00003 0.00003 0.00006 0.00003 0.00010 0.00009 0.00001 0.00003 0.00001 0.00001 0.00003 0.00000 0.00001 0.00002 0.00003 0.00027 0.00001 -0.00003 0.00002 0.00012 -0.00006 -0.00017 -0.00009 0.00011 0.00009 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00003 0.00003 0.00003 -0.00010 0.00007 0.00001 -0.00003 0.00000 -0.00002 0.00004 -0.00001 0.00028 0.00006 -0.00008 -0.00003 0.00134 0.00142 0.00143 0.00051 0.00031 -0.00017 -0.00022 -0.00011 0.00012 0.00006 0.00018 -0.00002 -0.00029 -0.00029 -0.00056 -0.00003 0.00022 0.00025 0.00049 0.00007 0.00001 -0.00018 -0.00024 -0.00049 -0.00046 -0.00043 -0.00071 -0.00067 -0.00064 2.67446 2.65199 2.85057 2.65620 2.36287 2.80247 2.62196 2.08147 2.08733 2.73532 2.05697 2.61718 2.05601 2.05288 2.85986 2.08525 2.08558 2.07740 1.86207 2.03586 2.04165 1.90445 2.33708 1.92310 1.84524 1.87824 1.92378 1.96214 1.92722 1.87492 2.19526 2.21299 1.86248 2.21658 2.20413 1.92083 2.01879 2.34356 2.15822 1.91602 2.20894 1.92313 1.91776 1.91402 1.87327 1.91830 1.91702 3.14140 0.00416 -0.00570 3.13892 -2.16678 2.03793 -0.02184 -0.03813 3.10387 1.40305 -2.85021 -0.69192 -1.74424 0.28568 2.44397 -0.00117 -3.13635 -3.13738 0.01063 -0.00232 3.13941 3.13278 -0.00868 0.00499 -3.14042 -3.13673 0.00104 1.00869 -1.05190 3.12249 -2.13248 2.09012 -0.01868 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000015 0.003594 0.000773 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.699952e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 3 4 4 5 5 6 6 7 7 8 9 10 10 10 4 8 5 9 9 5 6 11 12 7 13 8 14 15 10 16 17 18 1.4152 1.4034 1.5086 1.4055 1.2504 1.483 1.3875 1.1015 1.1045 1.4474 1.0885 1.3849 1.088 1.0863 1.5134 1.1035 1.1036 1.0993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 5 1 1 5 2 2 2 4 4 11 4 4 7 6 6 8 1 1 7 2 2 3 9 9 9 16 16 17 1 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 8 9 5 6 6 4 11 12 11 12 12 7 13 13 8 14 14 7 15 15 3 10 10 16 17 18 17 18 18 106.687 116.6304 116.9769 109.1187 133.9037 110.1786 105.7279 107.625 110.2296 112.4165 110.4169 107.425 125.7779 126.7959 106.7126 126.9996 126.2878 110.0557 115.67 134.274 123.6556 109.7854 126.5589 110.1866 109.8815 109.6652 107.3317 109.9078 109.8375 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 8 4 4 9 9 9 5 5 1 1 1 6 6 6 1 1 5 5 4 4 13 13 6 6 14 14 2 2 2 3 3 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 9 9 9 9 9 4 4 8 8 5 5 5 9 9 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 5 6 7 15 4 11 12 3 10 2 11 12 2 11 12 7 13 7 13 8 14 8 14 1 15 1 15 16 17 18 16 17 179.9729 0.2345 -0.3222 179.8487 -124.2241 116.6837 -1.3334 -2.2137 177.8213 80.3987 -163.2924 -39.6378 -99.9444 16.3645 140.0191 -0.0654 -179.6825 -179.7418 0.641 -0.1312 179.8622 179.4809 -0.5257 0.2819 -179.9332 -179.7115 0.0734 57.8222 -60.2429 178.9303 -122.1415 119.7934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 132.0731 AuxInfo=1/0/N:10,7,6,8,5,9,4,3,1,2/CRV:2.3,3.3,4.3,6.3,7.3,8.1/rA:18OOO1C3CC3C3C3C3CHHHHHHHH/rB:;;s1;s2s4;s4;s6;s1s7;s2s3;s9;s5;s5;s6;s7;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.846730 0.000000 4.840933 2.310102 0.000000 1.345158 2.387738 4.198119 0.000000 2.402839 1.431096 2.722129 1.500403 0.000000 2.247434 3.532048 5.255782 1.354358 2.610350 0.000000 2.247535 4.423796 6.380670 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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 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 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 1.13229 0.85933 0.95943 0.85739 1.10689 1.14939 1.21395 0.21363 0.27538 0.39789 1.13234 0.85930 0.95319 0.86643 1.01938 1.18614 1.24702 0.14932 0.36472 0.43222 1.13249 0.85920 0.97558 0.84285 1.26074 1.10509 1.03115 0.40628 0.27044 0.34840 1.17429 0.81401 0.77007 0.28879 0.93799 0.78314 0.86439 -0.10897 -0.00206 0.13095 1.17427 0.81419 0.74457 0.63972 0.83276 0.84930 0.96431 0.05999 0.11517 0.19020 1.17427 0.81419 0.74901 0.50786 0.89596 0.92023 0.85778 0.05012 0.22321 0.23022 1.17432 0.81422 0.75444 0.46574 0.93796 0.86804 0.84651 0.17253 0.04481 0.19451 1.17437 0.81414 0.77248 0.43930 0.73696 0.95837 0.88599 0.06278 0.16489 0.18827 1.17458 0.81406 0.81316 0.18462 0.81888 0.88494 0.76669 0.06306 0.07055 0.13243 1.17413 0.81430 0.72886 0.70113 0.92993 0.90179 0.93280 0.19548 0.17545 0.20378 0.51385 0.24110 0.51344 0.24149 0.51384 0.21758 0.51381 0.22544 0.51443 0.22410 0.50784 0.24586 0.50756 0.24353 0.50839 0.24865 -1.9621 0.6987 1.0761 2.3444 -55.7584 -56.3984 -57.9334 6.1909 2.4808 -2.9823 0.9383 0.2984 -1.2367 6.1909 2.4808 -2.9823 -44.3616 0.2676 -4.2589 -11.4681 34.6451 17.8950 0.8568 -2.3204 1.1142 3.5654 -1950.3414 -283.9708 -144.1925 42.3809 12.5293 -19.0504 -16.2451 -0.6110 1.0564 -384.8759 -363.8574 -70.4475 -31.7012 2.7824 -0.7092 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.0731 AuxInfo=1/0/N:10,7,6,8,5,9,4,3,1,2/CRV:2.3,3.3,4.3,6.3,7.3,8.1/rA:18OOO1C3CC3C3C3C3CHHHHHHHH/rB:;;s1;s2s4;s4;s6;s1s7;s2s3;s9;s5;s5;s6;s7;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.161961 0.000000 4.043850 2.342437 0.000000 1.415240 2.453270 3.912716 0.000000 2.471092 1.508588 2.792097 1.482986 0.000000 2.283456 3.505345 5.257038 1.387451 2.641573 0.000000 2.284840 4.525263 6.064653 2.285345 3.757437 1.447421 0.000000 1.403359 4.331357 5.434464 2.261174 3.648518 2.272883 1.384936 0.000000 3.858349 1.405543 1.250389 3.536495 2.480371 4.757739 5.631364 5.159866 0.000000 4.944407 2.388686 2.471435 4.679513 3.796479 5.747289 6.552702 6.107547 1.513355 0.000000 3.381584 2.095202 3.474239 2.131215 1.101453 2.840949 4.180260 4.381280 3.136698 4.350613 0.000000 2.670740 2.122459 2.259330 2.160660 1.104517 3.438292 4.362988 3.986826 2.481555 3.974862 1.811616 0.000000 3.334146 3.866950 5.804396 2.208112 3.057857 1.088500 2.273153 3.327127 5.222596 6.146850 2.859550 3.964701 0.000000 3.334619 5.527225 7.146819 3.338639 4.788462 2.274681 1.087986 2.210277 6.674789 7.527474 5.105038 5.424211 2.754170 0.000000 2.114319 5.141239 5.970422 3.263582 4.554315 3.351802 2.280074 1.086336 5.789232 6.666997 5.371586 4.741593 4.389799 2.788975 0.000000 5.574460 2.641853 3.186248 5.056612 4.088765 5.976610 6.930508 6.688248 2.158798 1.103468 4.386068 4.433281 6.187303 7.857997 7.356210 0.000000 4.728906 2.656015 3.171269 4.627493 4.075234 5.582675 6.205654 5.728184 2.155052 1.103640 4.745364 4.390232 6.053175 7.117220 6.204531 1.777992 0.000000 5.677268 3.335225 2.628333 5.557421 4.616659 6.711423 7.462955 6.888259 2.149047 1.099301 5.198170 4.578206 7.163018 8.461882 7.350062 1.803387 1.802751 0.000000 3.3634887 0.6489582 0.6314857 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= 115 115 115 115 115 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 2926 NPrTT= 15112 LenC2= 2758 LenP2D= 9852. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 2.91D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 115 115 115 115 115 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -496.355609187667 -496.312416288098 0.043192899570 -496.489470870622 -0.177054582524 -496.463882551892 0.025588318730 -496.541321133783 -0.077438581891 -496.562339435660 -0.021018301876 -496.562779454766 -0.000440019106 -496.562898537973 -0.000119083207 -496.562901344140 -0.000002806167 -496.562943469702 -0.000042125562 -496.562943282256 0.000000187446 -496.562943588321 -0.000000306065 -496.562943585588 0.000000002733 -496.562943598845 -0.000000013257 -496.562943599271 -0.000000000426 -496.562943599288 -0.000000000016 -496.562943599291 -0.000000000004 -496.562943599 17 4.951621003302e+02 -2.172177945469e+03 6.753254160562e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24049585. IVT= 60578 IEndB= 60578 NGot= 2818572288 MDV= 2795483420 LenX= 2795483420 LenY= 2795469523 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.71962067e-01 2.74895249e-01 4.23365153e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.007494727 0.024992740 -0.021020724 -0.004971817 0.017789914 0.009788104 0.007471664 -0.039652851 -0.019826363 0.068868426 -0.033625568 0.003412021 -0.031739132 -0.017708990 -0.006069355 -0.006851529 -0.019442524 0.014562961 -0.024365012 0.008066489 0.002151068 -0.037072712 0.022878299 -0.001491938 0.016611829 0.033909540 0.015685436 0.008443609 0.001003703 0.000417196 0.000149520 -0.006176970 -0.000510596 0.004856199 -0.002882619 -0.006120275 0.001407786 -0.003468545 0.002307330 -0.004557293 -0.000037615 0.001438585 -0.003503222 0.003038988 -0.000412892 -0.003083548 0.005213254 0.005522903 -0.003256225 0.007416940 0.000932642 0.004096731 -0.001314185 -0.000766104 0.068868426 0.017263260 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -496.578871428750 -496.578924142735 -0.000052713985 -496.578919358285 0.000004784451 -496.578925247690 -0.000005889405 -496.578925325686 -0.000000077997 -496.578925368576 -0.000000042890 -496.578925373306 -0.000000004730 -496.578925373527 -0.000000000220 -496.578925373524 0.000000000003 -496.578925373526 -0.000000000003 -496.578925374 10 4.943372657603e+02 -2.157856292443e+03 6.688648901861e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24049200. IVT= 60578 IEndB= 60578 NGot= 2818572288 MDV= 2795483420 LenX= 2795483420 LenY= 2795469523 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= 6786 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 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 -18.833468 -18.803562 -18.760982 -10.030577 -9.966762 -9.965805 -9.960641 -9.917897 -9.916825 -9.907612 -1.022266 -1.002539 -0.928240 -0.739838 -0.724488 -0.683483 -0.630934 -0.551095 -0.523940 -0.502100 -0.478989 -0.444841 -0.424961 -0.417086 -0.395984 -0.389984 -0.388909 -0.372937 -0.362408 -0.353669 -0.330305 -0.324572 -0.302849 -0.258752 -0.256152 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-0.01460 -0.00767 0.06118 -0.60231 -0.00032 -0.22724 0.38946 0.07770 0.05866 0.16874 -0.14239 0.00799 -0.47657 -0.72232 -0.69166 -1.14218 0.49519 0.23325 -0.20073 0.38059 -1.17132 1.09770 -1.44165 0.43021 -0.31240 0.04397 -0.03424 0.52617 -0.13246 -0.21068 0.01535 0.06464 -0.04518 -0.05560 0.00617 -0.00529 -0.12737 -0.02273 -0.00186 -0.01524 0.00065 -0.03363 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 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 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 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 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 1.13241 0.85926 0.96063 0.89044 1.09505 1.12781 1.19258 0.25856 0.32354 0.38731 1.13247 0.85923 0.95652 0.89506 1.04805 1.16650 1.18325 0.25031 0.37612 0.38934 1.13254 0.85916 0.97752 0.85483 1.21239 1.11314 1.04938 0.42694 0.39204 0.23043 1.17443 0.81408 0.77277 0.30088 0.93294 0.78432 0.81556 -0.10829 0.05119 0.07153 1.17434 0.81416 0.74057 0.69448 0.80601 0.85860 0.95146 0.05661 0.14081 0.18765 1.17435 0.81423 0.75210 0.52107 0.87829 0.87540 0.87655 0.05345 0.22444 0.22290 1.17437 0.81427 0.75525 0.47718 0.92625 0.84345 0.85760 0.17140 0.10100 0.13132 1.17447 0.81416 0.77459 0.45807 0.72495 0.91011 0.90434 0.06389 0.17786 0.16156 1.17471 0.81406 0.81644 0.21773 0.78965 0.77944 0.84772 0.08753 0.11304 0.06322 1.17417 0.81433 0.72799 0.71127 0.91542 0.90593 0.92358 0.19150 0.18526 0.19400 0.51150 0.25093 0.50062 0.23458 0.51105 0.22804 0.51023 0.23499 0.51009 0.22929 0.50322 0.24936 0.50274 0.24533 0.50526 0.24995 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O C C C C C C C H H H H H H H H -0.227588 -0.256861 -0.248370 0.390585 -0.424688 -0.392786 -0.252088 -0.163999 0.296446 -0.743464 0.237567 0.264797 0.260909 0.254782 0.260620 0.247413 0.251929 0.244796 0.00000 -6.49591770e-01 -4.26694222e-02 8.92962003e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6511 -0.1085 2.2697 2.8088 -50.9655 -52.9277 -62.4365 0.9324 5.5938 -2.0910 4.4777 2.5156 -6.9933 0.9324 5.5938 -2.0910 -23.4711 -6.4977 13.4685 0.7352 20.1012 28.7380 -13.9629 -3.8656 3.0921 9.2659 -1742.9058 -255.2465 -255.7605 -58.5011 53.6992 -62.7377 2.7273 28.3993 7.7265 -340.4508 -373.4918 -77.2292 -19.5434 9.7391 -18.2510 0 -496.5789254 5.452E-9 2.215E-5 3.3290844,1.8702619,-5.1993462,0.6932113,4.1588555,-1.5546035 C01 [X(C7H8O3)] -0.6495918 -0.0426694 0.892962 @ -0.000010323 0.000009484 -0.000019696 -0.000062326 -0.000035405 -0.000040320 -0.000009627 0.000016759 0.000016615 0.000035286 -0.000030206 0.000009335 -0.000006531 0.000032574 0.000063012 0.000006864 -0.000001116 0.000030623 -0.000035196 0.000002940 -0.000014695 0.000002656 0.000022113 -0.000008832 0.000059871 -0.000018467 -0.000038491 0.000000513 -0.000001752 0.000022305 -0.000008031 -0.000007860 0.000009583 0.000030353 0.000002176 -0.000019334 -0.000010604 -0.000004666 -0.000007854 -0.000001198 0.000013519 -0.000000052 0.000006518 0.000004789 -0.000009979 -0.000006762 -0.000001944 0.000006813 0.000000459 0.000000142 0.000000957 0.000008077 -0.000003079 0.000000009 132.0731 AuxInfo=1/0/N:10,7,6,8,5,9,4,3,1,2/CRV:2.3,3.3,4.3,6.3,7.3,8.1/rA:18OOO1C3CC3C3C3C3CHHHHHHHH/rB:;;s1;s2s4;s4;s6;s1s7;s2s3;s9;s5;s5;s6;s7;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2104 CBGUSER 000012170 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C7H8O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 132.0731 0 1 AuxInfo=1/0/N:10,7,6,8,5,9,4,3,1,2/CRV:2.3,3.3,4.3,6.3,7.3,8.1/rA:18OOO1C3CC3C3C3C3CHHHHHHHH/rB:;;s1;s2s4;s4;s6;s1s7;s2s3;s9;s5;s5;s6;s7;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6086.inp" -scrdir="/scratch/" chk=000012170-Freq.chk nprocshared=8 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 000012170 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 0 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 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| 0.000086 0.000032 0.148159 0.040493 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.860032e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 498.0751875733 116 272 116 37 37 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.0731 AuxInfo=1/0/N:10,7,6,8,5,9,4,3,1,2/CRV:2.3,3.3,4.3,6.3,7.3,8.1/rA:18OOO1C3CC3C3C3C3CHHHHHHHH/rB:;;s1;s2s4;s4;s6;s1s7;s2s3;s9;s5;s5;s6;s7;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.161961 0.000000 4.043850 2.342437 0.000000 1.415240 2.453269 3.912716 0.000000 2.471092 1.508588 2.792097 1.482986 0.000000 2.283456 3.505345 5.257039 1.387452 2.641574 0.000000 2.284840 4.525263 6.064654 2.285345 3.757437 1.447421 0.000000 1.403359 4.331357 5.434464 2.261174 3.648518 2.272883 1.384937 0.000000 3.858349 1.405543 1.250389 3.536494 2.480372 4.757740 5.631364 5.159865 0.000000 4.944407 2.388686 2.471435 4.679513 3.796479 5.747289 6.552703 6.107547 1.513355 0.000000 3.381584 2.095202 3.474239 2.131215 1.101453 2.840949 4.180259 4.381280 3.136698 4.350613 0.000000 2.670740 2.122459 2.259330 2.160660 1.104516 3.438293 4.362988 3.986826 2.481555 3.974862 1.811616 0.000000 3.334146 3.866950 5.804397 2.208112 3.057857 1.088500 2.273153 3.327127 5.222597 6.146850 2.859551 3.964701 0.000000 3.334619 5.527226 7.146819 3.338639 4.788462 2.274680 1.087986 2.210277 6.674789 7.527474 5.105038 5.424211 2.754170 0.000000 2.114319 5.141239 5.970422 3.263582 4.554315 3.351801 2.280074 1.086336 5.789232 6.666997 5.371586 4.741593 4.389799 2.788975 0.000000 5.574460 2.641853 3.186248 5.056612 4.088766 5.976610 6.930508 6.688248 2.158798 1.103468 4.386067 4.433281 6.187303 7.857998 7.356210 0.000000 4.728906 2.656015 3.171270 4.627493 4.075234 5.582675 6.205655 5.728184 2.155052 1.103640 4.745364 4.390233 6.053175 7.117220 6.204531 1.777992 0.000000 5.677268 3.335226 2.628333 5.557421 4.616659 6.711423 7.462955 6.888259 2.149047 1.099301 5.198171 4.578206 7.163019 8.461883 7.350062 1.803388 1.802751 0.000000 C7H8O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.0731 AuxInfo=1/0/N:10,7,6,8,5,9,4,3,1,2/CRV:2.3,3.3,4.3,6.3,7.3,8.1/rA:18OOO1C3CC3C3C3C3CHHHHHHHH/rB:;;s1;s2s4;s4;s6;s1s7;s2s3;s9;s5;s5;s6;s7;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; 3.3634884 0.6489582 0.6314857 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= 2926 NPrTT= 15112 LenC2= 2758 LenP2D= 9852. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 2.91D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 115 115 115 115 115 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -496.383052186675 -496.309053573076 0.073998613599 -496.486732121672 -0.177678548595 -496.515939441724 -0.029207320052 -496.574772594662 -0.058833152938 -496.578313524872 -0.003540930210 -496.578802264629 -0.000488739757 -496.578883258064 -0.000080993435 -496.578887897431 -0.000004639366 -496.578937156480 -0.000049259050 -496.578937024360 0.000000132120 -496.578937307455 -0.000000283096 -496.578937333841 -0.000000026385 -496.578937357025 -0.000000023184 -496.578937358203 -0.000000001178 -496.578937358205 -0.000000000002 -496.578937358213 -0.000000000007 -496.578937358 17 4.943372177211e+02 -2.157856026239e+03 6.688646835863e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=24049392. IVT= 60770 IEndB= 60770 NGot= 2818572288 MDV= 2795483228 LenX= 2795483228 LenY= 2795469331 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= 6786 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 2818571988 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=24041164. 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 5.13D-15 1.75D-09 XBig12= 1.60D+02 7.96D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 5.13D-15 1.75D-09 XBig12= 4.35D+01 1.82D+00. 54 vectors produced by pass 2 Test12= 5.13D-15 1.75D-09 XBig12= 2.44D-01 7.13D-02. 54 vectors produced by pass 3 Test12= 5.13D-15 1.75D-09 XBig12= 8.46D-05 1.05D-03. 37 vectors produced by pass 4 Test12= 5.13D-15 1.75D-09 XBig12= 1.47D-08 1.47D-05. 3 vectors produced by pass 5 Test12= 5.13D-15 1.75D-09 XBig12= 1.86D-12 2.38D-07. 1 vectors produced by pass 6 Test12= 5.13D-15 1.75D-09 XBig12= 4.20D-16 2.67D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 257 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 82.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 111.966 2.921 76.330 7.625 1.719 60.053 173.944 14.416 152.358 29.729 16.958 107.142 (Enter /mnt/data/applications/G09/g09/l716.exe) PT305.100S 2017-04-17T01:51:58.000+02:00 -18.83347 -18.80356 -18.76099 -10.03058 -9.96676 -9.96582 -9.96064 -9.91791 -9.91682 -9.90761 -1.02227 -1.00254 -0.92824 -0.73984 -0.72449 -0.68348 -0.63094 -0.55110 -0.52394 -0.50210 -0.47899 -0.44484 -0.42496 -0.41709 -0.39599 -0.38999 -0.38891 -0.37294 -0.36241 -0.35367 -0.33031 -0.32457 -0.30285 -0.25875 -0.25615 -0.23236 -0.21158 -0.05275 -0.04195 0.00893 0.06935 0.07463 0.09429 0.10815 0.11563 0.12287 0.13480 0.13862 0.14051 0.15900 0.16764 0.17058 0.17829 0.20227 0.22535 0.24509 0.25127 0.25967 0.26558 0.27958 0.28566 0.29553 0.30679 0.32906 0.34164 0.34668 0.36262 0.36595 0.37860 0.39686 0.41192 0.42169 0.42779 0.45872 0.47891 0.50218 0.57782 0.58985 0.60058 0.63813 0.66530 0.68932 0.71081 0.73977 0.77584 0.80052 0.83302 0.84320 0.86013 0.88737 0.89766 0.94340 0.95201 1.04926 1.05630 1.08885 1.10853 1.11888 1.13336 1.20659 1.22350 1.27985 1.35541 1.62610 1.67855 1.69434 22.33329 22.36773 22.42479 22.55241 22.60605 22.61881 22.70673 41.48493 41.48846 41.51838 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O C C C C C C C H H H H H H H H -0.227588 -0.256848 -0.248325 0.390381 -0.424473 -0.392727 -0.252041 -0.163967 0.296309 -0.743449 0.237529 0.264720 0.260940 0.254765 0.260630 0.247421 0.251932 0.244791 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O O C C C C C C C -0.227588 -0.256848 -0.248325 0.390381 0.077776 -0.131787 0.002724 0.096662 0.296309 0.000695 0.00000 6.63911627e-01 5.91494967e-01 6.56130429e-01 1.11966055e+02 2.92119955e+00 7.63299065e+01 7.62488587e+00 1.71866119e+00 6.00533570e+01 -2.4150 -0.0006 0.0006 0.0009 5.0044 11.9797 24.5551 29.6322 47.7050 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 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 24.4602 29.6294 47.6691 77.5023 179.6145 232.8544 309.1342 319.1871 444.4273 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