Gaussian 09 GINC-KIMIK2031 CBGUSER 000169660 EM64L-G09RevD.01 7-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 195.8395 0 1 AuxInfo=1/0/N:8,7,1,2,3,4,6,5/E:(3,4,5)/CRV:1.3,8.1/rA:9ClClClClO1NCC3H/rB:;;;;s4;s1s2s3;s5s6s7;s6;/rC:;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26378.inp" -scrdir="/scratch/" chk=000169660.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000169660 1 2 3 4 5 6 7 8 9 35 35 35 35 16 14 12 12 1 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 1.0078250 3 3 3 3 0 2 0 0 1 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 1 2 3 4 5 6 6 7 7 7 7 6 8 8 9 8 1.7779 1.7779 1.7819 1.719 1.2308 1.3866 1.0153 1.5224 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 4 4 8 1 1 1 2 2 3 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 2 3 8 3 8 8 6 7 7 120.6371 117.9064 121.4565 110.9676 109.1951 108.8889 109.1962 108.8283 109.7506 123.7777 122.976 113.2462 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 9 9 1 1 2 2 3 3 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 5 7 5 7 5 6 5 6 5 6 0.1554 -179.9662 -179.9283 -0.0499 -120.1208 59.9997 118.7976 -61.0819 -0.6439 179.4766 estimate D2E/DX2|estimate D2E/DX2|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 40 100 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 9 9 9 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= 2211 NPrTT= 10037 LenC2= 1920 LenP2D= 6026. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 5.60D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00026 0.01457 0.02117 0.03492 0.09124 0.11810 0.13342 0.16008 0.18449 0.21944 0.22714 0.23790 0.25454 0.26961 0.28469 0.31500 0.31999 0.45021 0.47852 0.55619 0.90280 RFO step: Lambda=-5.65192887D-09. 1 2 3 0.00215027 0.00000216 0.00000000 0.00000151 0.00000012 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 3.59494 3.49047 3.49644 3.38139 2.36325 2.59511 1.93544 2.96549 2.08671 2.01625 2.18016 1.88290 1.88326 1.99060 1.92276 1.89459 1.88959 2.20923 2.09425 1.97968 -0.00334 -3.13682 -3.13167 0.01804 3.09808 -0.05103 0.99851 -2.15061 -1.08862 2.04544 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00003 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00030 0.00017 0.00004 -0.00003 -0.00003 0.00001 0.00016 0.00002 -0.00003 0.00000 0.00005 -0.00002 -0.00005 0.00000 0.00017 -0.00015 0.00004 0.00010 -0.00015 0.00002 0.00066 0.00056 0.00120 -0.00264 -0.00323 -0.00279 -0.00338 -0.00280 -0.00340 0.00000 -0.00005 0.00002 0.00002 0.00000 -0.00001 0.00000 0.00002 0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00004 0.00005 0.00000 0.00002 0.00003 -0.00004 0.00001 0.00001 -0.00007 0.00023 0.00016 -0.00019 -0.00012 -0.00014 -0.00008 -0.00021 -0.00015 0.00001 -0.00035 0.00018 0.00006 -0.00003 -0.00004 0.00000 0.00018 0.00005 -0.00004 -0.00002 0.00003 -0.00003 -0.00008 0.00005 0.00017 -0.00014 0.00007 0.00006 -0.00014 0.00002 0.00060 0.00079 0.00136 -0.00282 -0.00335 -0.00293 -0.00346 -0.00301 -0.00354 3.59495 3.49012 3.49663 3.38145 2.36322 2.59507 1.93545 2.96566 2.08675 2.01621 2.18014 1.88293 1.88323 1.99051 1.92281 1.89475 1.88945 2.20930 2.09431 1.97954 -0.00332 -3.13622 -3.13088 0.01940 3.09526 -0.05439 0.99558 -2.15407 -1.09163 2.04190 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000010 0.005141 0.002150 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.135242e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 1 2 3 4 5 6 6 7 7 7 7 6 8 8 9 8 1.9024 1.8471 1.8502 1.7894 1.2506 1.3733 1.0242 1.5693 -DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 8 1 1 1 2 2 3 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 2 3 8 3 8 8 6 7 7 119.5596 115.5224 124.914 107.8822 107.9027 114.0528 110.166 108.5519 108.2653 126.5796 119.9914 113.4274 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 9 9 1 1 2 2 3 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 7 5 7 5 6 5 6 5 -0.1915 -179.7266 -179.4313 1.0336 177.507 -2.924 57.2102 -123.2208 -62.3736 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 195.8395 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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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S 0.74387 1.22397 0.97468 1.01113 1.09337 0.90239 1.80315 1.79636 1.78819 0.22695 0.22745 0.22830 0.93233 0.84655 0.74091 0.93139 0.77166 0.57748 0.74387 1.22397 0.97469 1.01112 1.09347 0.90228 1.80313 1.79678 1.78778 0.22696 0.22740 0.22834 0.93200 0.85210 0.73557 0.93061 0.78052 0.56865 0.74387 1.22396 0.97498 1.01049 1.09865 0.89653 1.79361 1.79018 1.80348 0.22772 0.22810 0.22670 0.81169 0.76649 0.93908 0.72233 0.61380 0.91552 0.74390 1.22394 0.97486 1.01117 1.11711 0.88239 1.77563 1.80423 1.80575 0.22972 0.22677 0.22731 0.57956 0.94817 0.96064 0.35838 0.91838 0.97708 1.13254 0.85913 0.98254 0.83971 1.30381 1.06477 1.01055 0.41580 0.20506 0.35181 1.15922 0.83115 0.81923 0.81892 0.83764 0.99960 1.23916 0.19044 0.25340 0.50180 1.17455 0.81366 0.70507 1.02863 0.90354 0.82058 0.80156 0.23680 0.23841 0.17009 1.17445 0.81425 0.79014 0.08784 0.86502 0.86785 0.78032 -0.08082 0.02179 0.14473 0.48383 0.14988 -0.6038 3.3307 -0.0015 3.3850 -70.9958 -74.0288 -72.6135 -4.0348 0.0015 -0.0093 1.5502 -1.4828 -0.0674 -4.0348 0.0015 -0.0093 -48.6641 -15.2664 -0.0685 -9.0110 -10.8309 0.0457 -9.1885 -7.6353 0.0720 -0.0328 -1373.0075 -476.5340 -374.5958 5.1908 0.0515 -5.9571 0.0844 -0.2365 -0.1275 -314.8063 -310.9926 -137.5066 -0.1840 0.1916 11.0245 0 0 0 0 0 0 0 0 0 195.8395 AuxInfo=1/0/N:8,7,1,2,3,4,6,5/E:(3,4,5)/CRV:1.3,8.1/rA:9ClClClClO1NCC3H/rB:;;;;s4;s1s2s3;s5s6s7;s6;/rC:;;;;;;;;; 0.000000 3.031263 0.000000 3.034195 3.031732 0.000000 4.679321 5.297862 5.245917 0.000000 4.095119 3.150413 3.192497 3.051662 0.000000 2.930706 3.791793 3.736632 1.789357 2.344513 0.000000 1.902358 1.847077 1.850237 4.155979 2.447149 2.462134 0.000000 2.918058 2.778259 2.775969 2.740832 1.250580 1.373272 1.569267 0.000000 2.387559 4.043081 3.969722 2.414542 3.273564 1.024192 2.652233 2.131866 0.000000 1.3552739 0.6016791 0.5669327 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= 111 111 111 111 111 MxSgAt= 9 MxSgA2= 9. 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 9 9 9 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 9 9 9 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 9 9 9 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 9 9 9 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 9 9 9 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 9 9 9 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 9 9 9 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 9 9 9 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 9 9 9 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 9 9 9 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 9 9 9 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 9 9 9 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 9 9 9 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 9 9 9 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 9 9 9 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 9 9 9 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 9 9 9 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 9 9 9 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 9 9 9 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 9 9 9 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 9 9 9 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 9 9 9 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 9 9 9 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 9 9 9 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 9 9 9 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= 2211 NPrTT= 10037 LenC2= 1914 LenP2D= 5938. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 6.73D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 110 110 110 110 110 MxSgAt= 9 MxSgA2= 9. 1 Closed 1 0 1 -2046.18690919234 -2045.15731943479 1.029589757553 -2045.90236542832 -0.745045993531 -2046.36157524389 -0.459209815575 -2046.35914922714 0.002426016757 -2046.37152482389 -0.012375596752 -2046.37299716497 -0.001472341083 -2046.37315056224 -0.000153397270 -2046.37315241134 -0.000001849102 -2046.37315379172 -0.000001380372 -2046.37343785772 -0.000284066004 -2046.37343816194 -0.000000304218 -2046.37343811622 0.000000045715 -2046.37343816615 -0.000000049923 -2046.37343817395 -0.000000007803 -2046.37343817421 -0.000000000261 -2046.37343817424 -0.000000000027 -2046.37343817425 -0.000000000015 -2046.37343817 18 2.041047391042e+03 -6.296518494890e+03 1.488876007534e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22482146. IVT= 58924 IEndB= 58924 NGot= 939524096 MDV= 917977883 LenX= 917977883 LenY= 917964446 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.37563193e-01 1.31039144e+00 -5.84938179e-04 1 2 3 4 5 6 7 8 9 17 17 17 17 8 7 6 6 1 0.006705753 0.025829536 0.033305647 0.006754525 0.024989813 -0.033710008 0.018347642 -0.022779886 0.000308875 -0.028489753 -0.005084458 -0.000030257 -0.006708740 -0.029701431 0.000074084 0.034547797 0.003101471 -0.000000064 -0.004737066 -0.014188296 0.000117312 -0.022700629 0.010022399 -0.000123860 -0.003719528 0.007810852 0.000058272 0.034547797 0.017602398 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2046.38762264475 -2046.38776884914 -0.000146204389 -2046.38776933647 -0.000000487339 -2046.38776941900 -0.000000082521 -2046.38776981897 -0.000000399975 -2046.38793430113 -0.000164482163 -2046.38793449182 -0.000000190690 -2046.38793448132 0.000000010502 -2046.38793449049 -0.000000009165 -2046.38793449513 -0.000000004639 -2046.38793449526 -0.000000000137 -2046.38793449527 -0.000000000005 -2046.38793449528 -0.000000000008 -2046.38793450 13 2.040388467133e+03 -6.247208830473e+03 1.464667296614e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22482146. IVT= 58924 IEndB= 58924 NGot= 939524096 MDV= 917977883 LenX= 917977883 LenY= 917964446 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.768372 -100.750440 -100.745531 -100.745452 -18.788702 -14.112041 -10.106810 -10.066636 -9.244880 -9.229088 -9.224061 -9.223987 -7.075060 -7.055252 -7.055028 -7.054854 -7.051072 -7.051029 -7.041436 -7.040521 -7.035626 -7.035559 -7.035345 -7.035230 -1.009364 -0.915736 -0.876455 -0.790157 -0.786890 -0.771830 -0.648715 -0.588140 -0.516611 -0.474611 -0.463447 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2.362944 2.355338 3.083057 3.147291 3.011304 2.460176 1.799140 2.119137 2.155512 1.876533 2.150049 1.814288 2.463517 2.154312 2.307477 2.383929 2.357338 2.497521 2.532746 2.553923 2.638416 2.402573 2.438688 3.140839 3.008304 2.497971 2.699740 2.578704 1.631786 2.500450 1.445896 1.435474 1.581947 2.877020 1.557576 2.044128 2.290378 2.327508 3.090067 2.660597 2.943064 3.124954 2.821937 3.319714 2.894778 3.018685 3.232862 2.936419 3.103214 3.013411 3.069004 2.948740 3.195291 3.204119 3.190110 2.914950 2.965050 3.108845 3.257759 3.142166 3.805624 3.309232 3.619287 3.922384 5.128256 16.506980 16.523605 16.518081 16.522277 16.548443 16.526566 16.541569 16.513963 16.561899 16.529571 16.542048 16.551140 34.709979 34.753330 34.775296 34.795044 57.411337 57.378438 80.071606 105.845628 561.567662 561.700504 561.774428 561.837373 2.040388467133D+03 PT836.900S Thu Sep 7 16:01:20 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 Cl Cl Cl Cl O N C C H 0.179869 0.180761 0.212817 0.235008 -0.165721 -0.650573 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1.27804 1.03753 1.04473 0.41106 0.25994 0.31211 1.15934 0.83106 0.82816 0.82138 0.81780 1.07521 1.13822 0.22214 0.33353 0.39905 1.17495 0.81358 0.72578 0.99231 0.86351 0.74488 0.75562 0.19955 0.19240 0.18589 1.17451 0.81431 0.79247 0.11916 0.85045 0.83443 0.80634 -0.06526 0.06048 0.09905 0.47245 0.15924 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 Cl Cl Cl Cl O N C C H 0.062296 0.153684 0.149950 0.196422 -0.170355 -0.625906 -0.648476 0.514076 0.368309 0.00000 -3.25386344e-01 9.89095269e-01 7.50470564e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8270 2.5140 1.9075 3.2624 -70.8402 -74.1081 -73.3184 -3.5777 -2.6665 -1.3076 1.9154 -1.3526 -0.5628 -3.5777 -2.6665 -1.3076 -54.3462 -26.1495 8.8825 -10.9857 -11.5735 4.9009 -8.7204 -5.3644 12.1244 -2.1436 -1441.2858 -486.3558 -443.9705 -19.5422 39.8111 -29.4038 -22.5822 33.0948 -29.1045 -334.5259 -325.9525 -154.4203 -12.2773 14.5066 -8.9770 0 -2046.3879345 3.14E-9 1.776E-5 1.4240254,-1.0056,-0.4184254,-2.6599251,-1.9824438,-0.9721421 C01 [X(C2H1Cl4N1O1)] -0.3253863 0.9890953 0.7504706 @ -0.000006242 -0.000011578 0.000018074 0.000005808 -0.000008109 0.000038210 -0.000015769 -0.000007878 0.000015515 -0.000011421 0.000017551 -0.000027461 0.000001973 0.000011394 -0.000008261 0.000022216 -0.000003209 -0.000012751 0.000044157 0.000002021 -0.000003129 -0.000039722 -0.000006351 -0.000013568 -0.000001000 0.000006157 -0.000006629 195.8395 AuxInfo=1/0/N:8,7,1,2,3,4,6,5/E:(3,4,5)/CRV:1.3,8.1/rA:9ClClClClO1NCC3H/rB:;;;;s4;s1s2s3;s5s6s7;s6;/rC:;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000169660 EM64L-G09RevD.01 7-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 21 C1[X(C2HCl4NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 195.8395 0 1 AuxInfo=1/0/N:8,7,1,2,3,4,6,5/E:(3,4,5)/CRV:1.3,8.1/rA:9ClClClClO1NCC3H/rB:;;;;s4;s1s2s3;s5s6s7;s6;/rC:;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27415.inp" -scrdir="/scratch/" chk=000169660-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000169660 1 2 3 4 5 6 7 8 9 35 35 35 35 16 14 12 12 1 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 1.0078250 3 3 3 3 0 2 0 0 1 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| 0.000169 0.000063 0.120266 0.055897 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.379220e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 695.7651856135 114 244 114 48 48 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 9 9 9 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 195.8395 AuxInfo=1/0/N:8,7,1,2,3,4,6,5/E:(3,4,5)/CRV:1.3,8.1/rA:9ClClClClO1NCC3H/rB:;;;;s4;s1s2s3;s5s6s7;s6;/rC:;;;;;;;;; 0.000000 3.031262 0.000000 3.034194 3.031732 0.000000 4.679322 5.297861 5.245917 0.000000 4.095120 3.150413 3.192497 3.051661 0.000000 2.930706 3.791792 3.736632 1.789357 2.344512 0.000000 1.902358 1.847076 1.850237 4.155979 2.447149 2.462134 0.000000 2.918058 2.778259 2.775969 2.740832 1.250580 1.373272 1.569268 0.000000 2.387559 4.043080 3.969722 2.414542 3.273564 1.024193 2.652233 2.131866 0.000000 C2HCl4NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 195.8395 AuxInfo=1/0/N:8,7,1,2,3,4,6,5/E:(3,4,5)/CRV:1.3,8.1/rA:9ClClClClO1NCC3H/rB:;;;;s4;s1s2s3;s5s6s7;s6;/rC:;;;;;;;;; 1.3552743 0.6016792 0.5669327 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= 2211 NPrTT= 10037 LenC2= 1914 LenP2D= 5938. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 6.73D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 110 110 110 110 110 MxSgAt= 9 MxSgA2= 9. 1 Closed 1 0 1 -2046.18872706804 -2044.68421423421 1.504512833828 -2045.55092362855 -0.866709394335 -2046.36312720167 -0.812203573122 -2046.37680860884 -0.013681407171 -2046.38607895353 -0.009270344687 -2046.38753651744 -0.001457563912 -2046.38786263357 -0.000326116133 -2046.38787242749 -0.000009793915 -2046.38787715991 -0.000004732424 -2046.38784005459 0.000037105315 -2046.38784006956 -0.000000014968 -2046.38783980629 0.000000263268 -2046.38784027765 -0.000000471354 -2046.38784033590 -0.000000058248 -2046.38784033678 -0.000000000880 -2046.38784033689 -0.000000000116 -2046.38784033690 -0.000000000006 -2046.38784033690 0.000000000002 -2046.38784034 19 2.040388653108e+03 -6.247209345797e+03 1.464667666738e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=22482326. IVT= 59104 IEndB= 59104 NGot= 939524096 MDV= 917977703 LenX= 917977703 LenY= 917964266 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= 6555 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= 9. Will process 10 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111 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= 939523888 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=22424735. 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 1.06D-14 3.33D-09 XBig12= 1.65D+02 4.13D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 1.06D-14 3.33D-09 XBig12= 9.78D+01 1.93D+00. 27 vectors produced by pass 2 Test12= 1.06D-14 3.33D-09 XBig12= 7.44D-01 1.83D-01. 27 vectors produced by pass 3 Test12= 1.06D-14 3.33D-09 XBig12= 2.46D-03 7.46D-03. 27 vectors produced by pass 4 Test12= 1.06D-14 3.33D-09 XBig12= 1.66D-06 2.11D-04. 13 vectors produced by pass 5 Test12= 1.06D-14 3.33D-09 XBig12= 4.02D-10 3.60D-06. 3 vectors produced by pass 6 Test12= 1.06D-14 3.33D-09 XBig12= 1.38D-13 1.04D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 151 with 30 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 73.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 92.558 -3.278 71.930 -0.239 0.037 56.243 149.677 -10.206 169.015 -0.708 0.229 105.393 (Enter /mnt/data/applications/G09/g09/l716.exe) PT158.500S Thu Sep 7 16:02:10 2017 -100.76837 -100.75043 -100.74553 -100.74544 -18.78870 -14.11204 -10.10681 -10.06664 -9.24488 -9.22908 -9.22406 -9.22398 -7.07506 -7.05525 -7.05502 -7.05485 -7.05107 -7.05102 -7.04143 -7.04051 -7.03563 -7.03555 -7.03535 -7.03522 -1.00936 -0.91573 -0.87645 -0.79015 -0.78689 -0.77183 -0.64871 -0.58814 -0.51661 -0.47461 -0.46345 -0.43680 -0.40677 -0.39989 -0.34159 -0.33286 -0.32402 -0.32262 -0.31176 -0.30125 -0.29678 -0.28764 -0.25869 -0.25849 -0.13513 -0.11310 -0.10409 -0.07344 -0.00874 0.04760 0.10271 0.17641 0.23825 0.26191 0.29702 0.32238 0.33515 0.34412 0.39149 0.45208 0.45546 0.46333 0.52976 0.55112 0.56989 0.57863 0.58078 0.61342 0.63694 0.65076 0.67400 0.68572 0.69297 0.71260 0.72458 0.73031 0.76859 0.80693 0.84294 0.89768 0.91508 0.92398 0.93805 1.08003 1.21895 1.62649 5.80641 5.81357 5.82182 5.83056 5.83670 5.85215 5.85760 5.86265 5.87359 5.87594 5.87961 5.88867 8.47522 8.58226 8.65716 8.70533 22.30984 22.45501 31.36073 41.49543 217.33489 217.45467 217.53442 217.58764 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 Cl Cl Cl Cl O N C C H 0.062258 0.153642 0.149981 0.196452 -0.170322 -0.625895 -0.648395 0.513976 0.368303 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 Cl Cl Cl Cl O N C C 0.062258 0.153642 0.149981 0.196452 -0.170322 -0.257591 -0.648395 0.513976 0.00000 -3.64101482e-01 1.23068952e+00 -7.78225886e-04 9.25579335e+01 -3.27808409e+00 7.19301677e+01 -2.38757532e-01 3.68797667e-02 5.62433810e+01 -15.1172 -12.1225 -7.0222 -0.0042 -0.0019 -0.0013 8.2016 116.6939 142.3900 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 3.7940 116.6855 142.3898 200.4353 204.8417 231.3022 263.2651 270.1893 338.1497 368.2845 501.1906 627.7648 646.3198 687.9303 754.4371 805.1359 934.3763 1148.5727 1372.2248 1657.2039 3526.1283 17.1931 10.2691 22.5240 19.6405 18.6817 23.8932 22.7678 24.3052 17.6663 28.7441 1.1508 9.6740 14.2430 11.1819 10.4750 8.3971 11.8606 2.4748 1.6465 12.3634 1.0805 0.0001 0.0824 0.2691 0.4649 0.4619 0.7532 0.9297 1.0454 1.1902 2.2970 0.1703 2.2462 3.5055 3.1178 3.5128 3.2072 6.1010 1.9236 1.8267 20.0050 7.9152 2.5123 1.6485 1.4434 0.9765 0.0280 3.9645 2.0174 2.7009 7.3676 6.5978 167.8397 78.7535 118.6836 114.9821 103.7243 26.2613 3.9510 3.2336 66.3786 183.9496 96.1562 17 17 17 17 8 7 6 6 1 0.00 0.01 0.16 -0.23 0.07 -0.10 0.24 -0.08 -0.08 0.00 0.00 -0.30 0.00 0.00 0.65 0.00 0.00 -0.21 0.00 0.00 0.09 0.00 0.00 0.24 -0.01 0.00 -0.46 0.02 0.01 0.01 0.17 0.09 -0.03 -0.19 -0.09 -0.03 0.00 -0.01 0.21 0.01 0.00 0.29 0.00 0.00 -0.52 0.00 0.00 -0.09 0.00 0.00 -0.12 0.00 0.00 -0.71 0.46 0.10 0.01 -0.24 -0.06 -0.05 -0.20 -0.02 0.05 0.04 -0.44 0.00 -0.01 0.32 -0.02 -0.10 0.22 0.02 0.00 0.18 0.00 0.00 0.32 0.00 -0.33 0.27 0.03 -0.02 0.01 0.34 -0.15 -0.29 0.05 0.23 0.26 -0.02 -0.03 -0.01 0.11 -0.04 0.02 -0.34 -0.03 0.02 -0.57 0.00 0.00 0.00 -0.02 0.02 -0.24 -0.04 0.02 -0.38 -0.13 0.06 -0.05 0.27 -0.10 0.25 0.24 -0.20 -0.22 -0.11 -0.15 -0.01 -0.33 0.33 0.04 -0.17 0.28 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