Gaussian 09 GINC-KIMIK2100 CBGUSER 000121520 EM64L-G09RevD.01 28-Aug-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 196.56410319999992 0 1 AuxInfo=1/0/N:11,9,10,8,1,3,7,4,5,6,2/E:(9,10)/CRV:3.3,8.1,9.1,10.1/rA:16ClSFO1O1O1NCCC3CHHHHH/rB:;;;;;s5s6;s1s3s7;s2;s2s4s8;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2244.inp" -scrdir="/scratch/" chk=000121520.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 000121520 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 32 19 16 16 16 14 12 12 12 12 1 1 1 1 1 34.9688527 31.9720718 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 1 0 0 0 2 0 0 0 0 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 (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 1 2 2 3 4 5 6 7 8 9 9 9 11 11 11 8 9 10 8 10 7 7 8 10 11 12 13 14 15 16 1.7595 1.8059 1.7688 1.3579 1.2263 1.2394 1.2384 1.5061 1.5054 1.517 1.0947 1.0947 1.0953 1.0953 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 5 5 6 1 1 1 3 3 7 2 2 2 11 11 12 2 2 4 9 9 9 14 14 15 2 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 10 6 8 8 3 7 10 7 10 10 11 12 13 12 13 13 4 8 8 14 15 16 15 16 16 100.589 124.9202 117.8167 117.26 110.3436 105.1406 111.5865 104.4663 114.5148 110.1419 110.5637 109.426 109.477 109.6367 109.43 108.2696 121.9326 114.2713 123.7588 111.5602 111.5612 109.8885 108.5589 107.5547 107.552 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 9 9 5 5 5 6 6 6 1 1 3 3 7 7 2 2 2 12 12 12 13 13 13 2 2 2 2 2 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 13 4 8 1 3 10 1 3 10 2 4 2 4 2 4 14 15 16 14 15 16 14 15 16 178.7621 -60.3811 58.129 -2.1457 -179.9992 -90.3402 153.4442 30.0049 89.0586 -27.157 -150.5963 -155.8133 26.3778 -29.5606 152.6305 87.8078 -90.0011 -60.7856 60.8223 -179.983 178.483 -59.9091 59.2856 59.8754 -178.5167 -59.322 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 76 100 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 16 16 16 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= 3570 NPrTT= 17635 LenC2= 3207 LenP2D= 10472. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 2.96D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00041 0.00292 0.00527 0.00566 0.01870 0.04085 0.04488 0.05182 0.05484 0.05836 0.06044 0.07935 0.08792 0.10411 0.13650 0.14842 0.15916 0.15997 0.16060 0.19077 0.20211 0.21651 0.22100 0.23979 0.24685 0.25210 0.25417 0.25985 0.26526 0.28644 0.29591 0.30689 0.33366 0.34204 0.34221 0.34245 0.34276 0.35979 0.51807 0.80965 0.86275 0.87576 RFO step: Lambda=-5.63280102D-08. 1 2 0.00086758 0.00000035 0.00000032 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 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 3.47491 3.60643 3.45593 2.65718 2.35085 2.41272 2.40187 3.03967 2.93355 2.89520 2.08133 2.08171 2.08578 2.08602 2.08860 1.69664 2.23487 2.00969 2.03856 1.91834 1.86210 1.96225 1.85047 1.94929 1.91601 1.90301 1.85743 1.85866 1.97011 1.97010 1.89788 2.18696 1.95498 2.14115 1.95142 1.95191 1.90220 1.89296 1.88150 1.88128 3.12818 -1.02507 0.99753 0.07614 -3.05117 -1.45376 2.78507 0.67694 1.67722 -0.36714 -2.47526 -2.77298 0.38246 -0.60699 2.54845 1.44033 -1.68741 -1.06701 1.05970 3.13795 -3.12733 -1.00061 1.07764 0.99483 3.12155 -1.08339 0.00006 0.00003 0.00005 -0.00002 -0.00006 0.00000 0.00001 -0.00011 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00043 -0.00001 0.00026 0.00009 -0.00022 -0.00001 0.00004 -0.00056 0.00004 0.00010 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00003 0.00001 -0.00018 0.00007 -0.00017 0.00008 0.00005 0.00017 -0.00005 0.00001 0.00005 -0.00007 -0.00006 0.00013 0.00006 -0.00021 0.00015 -0.00003 -0.00007 0.00005 0.00002 0.00001 0.00003 0.00012 0.00001 0.00019 -0.00016 -0.00002 -0.00049 -0.00035 -0.00055 -0.00026 -0.00013 -0.00033 0.00116 0.00130 0.00083 0.00097 0.00106 0.00120 0.00022 0.00018 0.00020 0.00029 0.00024 0.00027 0.00021 0.00017 0.00019 0.00003 0.00011 0.00010 -0.00009 0.00003 0.00002 0.00001 -0.00021 0.00000 -0.00009 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00011 -0.00005 -0.00002 0.00007 0.00004 -0.00004 -0.00011 0.00017 -0.00004 0.00001 -0.00005 -0.00002 -0.00005 0.00005 0.00004 0.00002 -0.00005 0.00004 0.00000 0.00002 0.00004 -0.00007 0.00000 0.00000 0.00000 0.00010 0.00011 0.00010 0.00025 0.00017 0.00081 0.00070 0.00065 0.00063 0.00053 0.00048 0.00001 -0.00006 -0.00005 -0.00013 0.00013 0.00006 0.00004 0.00008 0.00007 0.00007 0.00012 0.00010 -0.00003 0.00002 0.00000 0.00047 0.00011 0.00037 0.00000 -0.00018 0.00000 0.00004 -0.00078 0.00004 0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 -0.00012 -0.00009 0.00001 0.00008 -0.00014 0.00003 -0.00028 0.00025 0.00001 0.00018 -0.00009 -0.00001 0.00000 -0.00003 -0.00002 0.00015 0.00002 -0.00017 0.00015 -0.00001 -0.00003 -0.00002 0.00003 0.00001 0.00004 0.00022 0.00012 0.00029 0.00009 0.00016 0.00032 0.00035 0.00010 0.00037 0.00040 0.00015 0.00117 0.00124 0.00077 0.00084 0.00119 0.00126 0.00026 0.00026 0.00027 0.00036 0.00036 0.00037 0.00018 0.00019 0.00020 3.47538 3.60654 3.45630 2.65718 2.35067 2.41272 2.40191 3.03889 2.93359 2.89521 2.08131 2.08169 2.08577 2.08601 2.08858 1.69653 2.23479 2.00970 2.03863 1.91819 1.86213 1.96197 1.85072 1.94930 1.91619 1.90292 1.85742 1.85866 1.97008 1.97008 1.89803 2.18697 1.95481 2.14130 1.95141 1.95188 1.90218 1.89299 1.88150 1.88132 3.12840 -1.02495 0.99782 0.07623 -3.05101 -1.45344 2.78542 0.67704 1.67759 -0.36673 -2.47511 -2.77181 0.38370 -0.60622 2.54929 1.44153 -1.68615 -1.06675 1.05996 3.13823 -3.12697 -1.00025 1.07801 0.99502 3.12173 -1.08319 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000114 0.000020 0.002640 0.000868 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.140030e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 2 3 4 5 6 7 8 9 9 9 11 11 11 8 9 10 8 10 7 7 8 10 11 12 13 14 15 16 1.8388 1.9084 1.8288 1.4061 1.244 1.2768 1.271 1.6085 1.5524 1.5321 1.1014 1.1016 1.1037 1.1039 1.1052 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 9 5 5 6 1 1 1 3 3 7 2 2 2 11 11 12 2 2 4 9 9 9 14 14 15 2 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 10 6 8 8 3 7 10 7 10 10 11 12 13 12 13 13 4 8 8 14 15 16 15 16 16 97.2106 128.0489 115.147 116.8008 109.9127 106.6904 112.4287 106.0242 111.6861 109.7791 109.0346 106.4229 106.4934 112.8788 112.8783 108.7404 125.3035 112.0122 122.6791 111.8081 111.8362 108.9879 108.4587 107.8019 107.7896 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 9 9 5 5 5 6 6 6 1 1 3 3 7 7 2 2 2 12 12 12 13 13 2 2 2 2 2 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 10 10 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 13 4 8 1 3 10 1 3 10 2 4 2 4 2 4 14 15 16 14 15 16 14 15 179.2315 -58.7324 57.1542 4.3624 -174.8192 -83.2944 159.5727 38.786 96.0974 -21.0355 -141.8221 -158.88 21.9135 -34.7781 146.0154 82.525 -96.6815 -61.1353 60.7164 179.7916 -179.1826 -57.3308 61.7443 56.9997 178.8514 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 196.56410319999992 AuxInfo=1/0/N:11,9,10,8,1,3,7,4,5,6,2/E:(9,10)/CRV:3.3,8.1,9.1,10.1/rA:16ClSFO1O1O1NCCC3CHHHHH/rB:;;;;;s5s6;s1s3s7;s2;s2s4s8;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;; 0.000000 4.287564 0.000000 2.569247 2.911692 0.000000 2.959706 2.631926 3.516697 0.000000 3.252748 3.720376 3.373921 3.080944 0.000000 3.232741 4.285032 2.487072 4.415288 2.196968 0.000000 2.597802 3.463208 2.265911 3.218456 1.239354 1.238366 0.000000 1.759478 2.753918 1.357943 2.412795 2.355125 2.347474 1.506150 0.000000 5.394250 1.805893 4.592550 2.846151 4.749457 5.853106 4.855727 4.159586 0.000000 2.703867 1.768832 2.409692 1.226270 2.700137 3.554883 2.469044 1.505387 2.750275 0.000000 6.787202 2.736225 5.610359 4.358799 5.945939 6.891132 6.026695 5.420522 1.516971 4.132064 0.000000 5.304446 2.403047 4.815422 2.764611 5.268050 6.344396 5.300623 4.356567 1.094707 2.922291 2.148422 0.000000 5.501438 2.403756 5.027605 2.707196 4.406054 5.871343 4.789636 4.340609 1.094734 2.902254 2.145812 1.774317 0.000000 7.149969 2.955866 5.779778 4.825600 5.842757 6.753567 5.986300 5.630529 2.173049 4.468111 1.095330 3.071271 2.502594 0.000000 7.001809 2.956203 5.597643 4.860315 6.520996 7.171582 6.405538 5.645091 2.173055 4.483227 1.095323 2.505926 3.069412 1.778534 0.000000 7.534953 3.711058 6.588012 4.894065 6.699433 7.834947 6.899075 6.287166 2.151967 4.901633 1.095176 2.476879 2.474005 1.767141 1.767104 0.000000 1.5084554 0.5035830 0.4698535 -18.81009 -14.25100 -10.12576 -10.05009 -9.95234 -9.91554 -9.23628 -7.74054 -7.06296 -7.04771 -7.04697 -5.76298 -5.75679 -5.75156 -1.21726 -1.18217 -1.03217 -1.02404 -0.87387 -0.79710 -0.76063 -0.70884 -0.64857 -0.58083 -0.56130 -0.54334 -0.53328 -0.49484 -0.47590 -0.47218 -0.44818 -0.43326 -0.41015 -0.40693 -0.39113 -0.38070 -0.37230 -0.34370 -0.32977 -0.32939 -0.32117 -0.30736 -0.29390 -0.27576 -0.26000 -0.25840 -0.15755 -0.11972 -0.04359 -0.01588 0.01745 0.05782 0.06818 0.09065 0.09416 0.14847 0.15070 0.15585 0.15845 0.17186 0.17658 0.19396 0.23425 0.24383 0.24912 0.25690 0.26681 0.26838 0.28776 0.31404 0.32007 0.35528 0.42019 0.43441 0.45457 0.46932 0.48089 0.49942 0.51152 0.53787 0.55558 0.57471 0.59186 0.60974 0.63671 0.64268 0.66129 0.67770 0.68738 0.70793 0.72872 0.76467 0.77820 0.79854 0.83091 0.87884 0.91989 0.93133 0.97363 0.99336 1.03318 1.05001 1.05462 1.06512 1.08182 1.09648 1.21801 1.26681 1.54411 1.66925 1.71367 1.91638 5.08437 5.10324 5.23671 5.84127 5.85663 5.87541 7.34890 8.70782 22.31931 22.49208 22.49966 22.61080 31.20164 41.42179 41.49884 41.52581 52.94338 191.60376 217.59769 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 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-0.00073 0.00000 0.00175 0.00114 -0.00018 -0.00028 -0.00273 -0.00162 -0.00065 0.00431 -0.01438 -0.02643 -0.01699 0.00214 -0.00023 -0.00932 0.00299 0.00805 0.00267 0.04757 -0.02504 -0.01584 0.00058 0.10445 -0.12602 0.00321 -0.00491 -0.08440 0.04414 0.00839 -0.00334 0.00351 -0.04530 0.00563 0.00255 -0.00041 -0.13829 -0.19988 -0.32777 -0.32470 0.16905 -0.34873 -0.03928 -0.11697 2.19018 0.24659 0.11302 0.01727 -0.41418 0.16548 -0.04426 0.02753 -0.17792 0.30030 0.56983 0.50992 -0.13793 -0.15826 0.51010 -0.00014 -0.22205 -0.04360 -0.17338 0.58034 0.21281 -0.20562 -0.32870 0.15466 0.32995 0.16797 0.14734 -0.09544 -0.09192 0.45843 0.16532 -0.35475 0.31367 0.47188 -0.36720 -0.11845 -0.56710 -0.03069 0.03068 -1.26377 -0.33095 0.60553 0.01550 -0.01717 -0.02694 0.67827 0.95587 -1.78908 0.21365 -1.23497 -0.40182 -0.30118 0.01618 -0.05350 0.00304 -0.06558 0.00919 -0.09764 0.25679 0.00583 0.00002 0.01103 -0.09574 -0.06016 -0.03845 -0.08033 0.06330 -0.12119 0.01198 0.00311 -0.00621 0.00020 0.00418 -0.01874 -0.01233 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74387 1.22397 0.97489 1.01017 1.10339 0.89357 1.79587 1.78861 1.80318 0.22728 0.22803 0.22652 0.84304 0.74866 0.93707 0.75296 0.58471 0.92822 0.74106 1.22733 0.97771 1.00784 1.08888 0.83013 1.79100 1.80177 1.80398 0.21132 0.20986 0.20951 0.61384 0.74841 0.77683 0.29512 0.63923 0.70760 1.13100 0.86123 1.03202 0.90187 1.42221 1.36266 1.14255 0.46901 0.43299 0.30590 1.13255 0.85909 0.98263 0.85329 1.29636 1.05474 1.02067 0.37365 0.25539 0.26533 1.13271 0.85881 0.99238 0.91624 1.17678 1.21258 0.92398 0.36484 0.38394 0.17929 1.13272 0.85880 0.99451 0.91606 0.97756 1.05175 1.27788 0.25376 0.28897 0.36911 1.15958 0.83060 0.91281 0.49049 0.98756 0.99104 0.98428 0.19602 0.19460 0.10894 1.17453 0.81361 0.75776 0.71316 0.92729 0.82008 0.73052 0.08611 0.07300 0.09973 1.17423 0.81424 0.72582 0.74563 0.81948 0.93850 0.93755 0.05663 0.18177 0.21958 1.17445 0.81397 0.78670 0.41663 0.89388 0.83526 0.81882 0.02212 0.14925 0.14851 1.17418 0.81438 0.72298 0.68100 0.87720 0.91870 0.93764 0.14097 0.18454 0.20815 0.51027 0.19854 0.50950 0.19469 0.51173 0.25156 0.51196 0.25313 0.51107 0.24984 -4.1151 0.5945 0.8830 4.2506 -67.1828 -80.3293 -82.6286 5.2401 0.7420 2.2634 9.5308 -3.6157 -5.9151 5.2401 0.7420 2.2634 -35.5185 -22.8439 -14.6555 6.2448 5.4219 -11.0532 2.2531 -6.9394 -0.9535 -2.8447 -2040.7542 -534.2814 -346.0034 -64.7828 12.8996 -83.0257 2.4645 12.9397 -8.5550 -459.9741 -427.4392 -152.3065 -1.0470 2.6027 -30.0572 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.56410319999992 AuxInfo=1/0/N:11,9,10,8,1,3,7,4,5,6,2/E:(9,10)/CRV:3.3,8.1,9.1,10.1/rA:16ClSFO1O1O1NCCC3CHHHHH/rB:;;;;;s5s6;s1s3s7;s2;s2s4s8;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;; 0.000000 4.447523 0.000000 2.668293 2.923345 0.000000 3.040144 2.742560 3.549657 0.000000 3.337786 3.836103 3.540816 3.245656 0.000000 3.486634 4.225973 2.618226 4.581610 2.290399 0.000000 2.769055 3.498320 2.411058 3.379372 1.276756 1.271015 0.000000 1.838844 2.807575 1.406117 2.458217 2.441894 2.458957 1.608522 0.000000 5.590752 1.908441 4.687814 2.924219 4.824509 5.849292 4.913390 4.255242 0.000000 2.823016 1.828801 2.449531 1.244016 2.828540 3.654294 2.585952 1.552368 2.804069 0.000000 6.994661 2.810085 5.707465 4.451199 6.023127 6.838640 6.066368 5.521380 1.532074 4.195424 0.000000 5.457380 2.458403 4.856764 2.734157 5.304015 6.345739 5.341451 4.403628 1.101391 2.901314 2.207348 0.000000 5.594857 2.459548 5.044164 2.761434 4.366158 5.768967 4.736162 4.339154 1.101593 2.886997 2.207498 1.790581 0.000000 7.336207 3.016083 5.866934 4.945769 5.907344 6.642137 5.988298 5.716093 2.195889 4.538347 1.103745 3.126937 2.562425 0.000000 7.230653 3.012627 5.703638 4.930815 6.629679 7.146256 6.475759 5.763310 2.196336 4.546404 1.103872 2.564789 3.127444 1.791179 0.000000 7.745568 3.799810 6.691718 4.983669 6.758910 7.789950 6.938016 6.390379 2.161179 4.964663 1.105237 2.549450 2.551661 1.784857 1.784819 0.000000 1.3571580 0.4873740 0.4484318 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= 131 131 131 131 131 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 3570 NPrTT= 17635 LenC2= 3193 LenP2D= 10331. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 3.95D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 131 131 131 131 131 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -1392.46165152373 -1392.43944953143 0.022201992293 -1392.65157283646 -0.212123305027 -1389.56935027150 3.082222564958 -1392.54107093756 -2.971720666054 -1392.83294124009 -0.291870302536 -1392.60809646158 0.224844778510 -1392.86892987342 -0.260833411834 -1392.91277269113 -0.043842817715 -1392.91340860319 -0.000635912059 -1392.91367656329 -0.000267960100 -1392.91369186264 -0.000015299350 -1392.91369477512 -0.000002912476 -1392.91377974394 -0.000084968822 -1392.91377946231 0.000000281628 -1392.91377985788 -0.000000395572 -1392.91377989812 -0.000000040240 -1392.91377999768 -0.000000099559 -1392.91378000622 -0.000000008536 -1392.91378000768 -0.000000001457 -1392.91378000769 -0.000000000011 -1392.91378000773 -0.000000000043 -1392.91378001 22 1.389475329905e+03 -5.023598762295e+03 1.377649403377e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44760168. IVT= 75974 IEndB= 75974 NGot= 2818572288 MDV= 2775097729 LenX= 2775097729 LenY= 2775078792 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.61901742e+00 2.33903970e-01 3.47410320e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 9 8 8 8 7 6 6 6 6 1 1 1 1 1 0.022195682 0.037599642 0.000345046 0.008954339 -0.030825359 0.031162559 -0.007590197 -0.010766574 0.041518451 -0.000311685 0.030393878 -0.022709019 -0.020716667 0.004255709 -0.054132507 0.036846591 -0.028452471 0.028972423 0.002402673 -0.010571935 -0.004626583 -0.005668798 0.005051609 -0.007537700 -0.020744782 0.012799158 -0.017415789 -0.014381903 -0.007659554 0.002517141 -0.002753016 -0.006117218 0.004757624 0.003263681 0.005901302 0.000026350 0.004196567 0.002306163 -0.004804448 -0.000135745 -0.005933545 -0.000672723 -0.001648097 -0.000954452 0.005838294 -0.003908643 0.002973648 -0.003239120 0.054132507 0.017864642 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1392.93531016474 -1392.93549687374 -0.000186709000 -1392.93549641220 0.000000461544 -1392.93549155748 0.000004854714 -1392.93549853713 -0.000006979646 -1392.93551649672 -0.000017959587 -1392.93551648582 0.000000010900 -1392.93551620741 0.000000278407 -1392.93551655062 -0.000000343209 -1392.93551662339 -0.000000072771 -1392.93551662989 -0.000000006496 -1392.93551662994 -0.000000000050 -1392.93551662996 -0.000000000025 -1392.93551662996 0.000000000006 -1392.93551663 14 1.388406018136e+03 -4.969893191132e+03 1.351700239240e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44760168. IVT= 75974 IEndB= 75974 NGot= 2818572288 MDV= 2775097729 LenX= 2775097729 LenY= 2775078792 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= 9316 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.752914 -88.139036 -24.339318 -18.850099 -18.846429 -18.817491 -14.249010 -10.127358 -10.057751 -9.961063 -9.920653 -9.231445 -7.740195 -7.058475 -7.043082 -7.042489 -5.762694 -5.757480 -5.751305 -1.182036 -1.152512 -1.018986 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-0.09861 -0.05204 -0.03477 -0.03024 -0.09356 -0.12236 0.01019 0.00487 -0.00658 -0.00187 0.00454 -0.01943 -0.01068 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74388 1.22395 0.97512 1.01048 1.10446 0.90153 1.79491 1.78836 1.80304 0.22769 0.22838 0.22688 0.82655 0.74090 0.93142 0.76640 0.63485 0.94261 0.74111 1.22725 0.97879 1.00736 1.09386 0.85482 1.79063 1.80068 1.80264 0.21185 0.21040 0.21018 0.60184 0.72875 0.75269 0.35888 0.65315 0.71923 1.13105 0.86121 1.03389 0.91224 1.41846 1.36775 1.11575 0.47895 0.45010 0.32320 1.13260 0.85904 0.98629 0.86209 1.29344 1.04299 1.01476 0.38464 0.25013 0.28279 1.13281 0.85874 0.99943 0.92567 1.12559 1.24823 0.90045 0.36634 0.40788 0.18494 1.13282 0.85873 1.00144 0.92538 0.98305 1.03276 1.25471 0.28563 0.27959 0.37290 1.15977 0.83055 0.91366 0.56103 0.96128 0.96484 0.95793 0.22638 0.17575 0.09990 1.17486 0.81353 0.75844 0.76044 0.88516 0.77664 0.68956 0.07550 0.09443 0.08717 1.17438 0.81423 0.72760 0.75917 0.78890 0.92794 0.90899 0.08104 0.17858 0.20873 1.17461 0.81401 0.78660 0.44910 0.86684 0.82261 0.78954 0.00842 0.13828 0.15437 1.17421 0.81441 0.72246 0.69272 0.87248 0.91196 0.93249 0.14220 0.18248 0.20805 0.50779 0.20291 0.50745 0.20176 0.50800 0.25565 0.50798 0.25704 0.50669 0.25650 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl S F O O O N C C C C H H H H H 0.128598 0.255887 -0.092596 -0.108779 -0.150085 -0.127020 0.148907 -0.115747 -0.569563 -0.004376 -0.653461 0.289301 0.290790 0.236354 0.234982 0.236808 0.00000 -1.61792169e+00 1.31679491e-01 2.45587377e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.1123 0.3347 0.6242 4.1729 -65.9422 -81.3095 -82.7064 5.2957 0.6933 2.0848 10.7105 -4.6568 -6.0537 5.2957 0.6933 2.0848 -38.0072 -26.9669 -17.2576 4.0271 1.2392 -11.3244 0.1137 -8.4236 -1.7922 -2.1398 -2067.6351 -607.2445 -367.4155 -76.0262 19.9468 -90.0735 2.8883 22.0697 -9.7655 -479.0454 -440.2380 -166.5185 -2.2627 3.9118 -34.7190 0 -1392.9355166 3.897E-9 4.336E-5 7.9629706,-3.4622051,-4.5007655,3.9372252,0.5154345,1.54997 C01 [X(C4H5Cl1F1N1O3S1)] -1.6179217 0.1316795 0.2455874 @ 0.000023098 0.000055260 -0.000014356 -0.000005104 -0.000051538 0.000051617 -0.000004770 0.000034188 -0.000007628 0.000004567 -0.000056519 0.000024641 0.000005714 -0.000010207 0.000004519 0.000005436 -0.000005511 0.000007778 -0.000046454 0.000098544 0.000075013 0.000010506 -0.000179403 -0.000045236 -0.000038316 0.000024372 -0.000038907 0.000024981 0.000117582 -0.000072012 0.000009381 -0.000002191 0.000007605 0.000002104 -0.000004804 -0.000000990 0.000003449 -0.000017036 0.000001050 0.000001534 -0.000003581 0.000009251 -0.000000168 0.000007092 0.000000371 0.000004041 -0.000006247 -0.000002716 196.56410319999992 AuxInfo=1/0/N:11,9,10,8,1,3,7,4,5,6,2/E:(9,10)/CRV:3.3,8.1,9.1,10.1/rA:16ClSFO1O1O1NCCC3CHHHHH/rB:;;;;;s5s6;s1s3s7;s2;s2s4s8;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2100 CBGUSER 000121520 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C4H5ClFNO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 196.56410319999992 0 1 AuxInfo=1/0/N:11,9,10,8,1,3,7,4,5,6,2/E:(9,10)/CRV:3.3,8.1,9.1,10.1/rA:16ClSFO1O1O1NCCC3CHHHHH/rB:;;;;;s5s6;s1s3s7;s2;s2s4s8;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3515.inp" -scrdir="/scratch/" chk=000121520-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 000121520 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 32 19 16 16 16 14 12 12 12 12 1 1 1 1 1 34.9688527 31.9720718 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 1 0 0 0 2 0 0 0 0 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 (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| 0.000246 0.000057 0.070493 0.015447 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.097438e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 836.8514469775 136 308 136 51 51 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.56410319999992 AuxInfo=1/0/N:11,9,10,8,1,3,7,4,5,6,2/E:(9,10)/CRV:3.3,8.1,9.1,10.1/rA:16ClSFO1O1O1NCCC3CHHHHH/rB:;;;;;s5s6;s1s3s7;s2;s2s4s8;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;; 0.000000 4.447523 0.000000 2.668292 2.923344 0.000000 3.040144 2.742559 3.549657 0.000000 3.337787 3.836102 3.540817 3.245655 0.000000 3.486633 4.225972 2.618227 4.581610 2.290399 0.000000 2.769054 3.498319 2.411058 3.379372 1.276757 1.271015 0.000000 1.838843 2.807574 1.406118 2.458216 2.441895 2.458958 1.608522 0.000000 5.590752 1.908441 4.687814 2.924219 4.824508 5.849291 4.913389 4.255241 0.000000 2.823016 1.828801 2.449531 1.244016 2.828540 3.654294 2.585951 1.552368 2.804069 0.000000 6.994661 2.810085 5.707465 4.451199 6.023127 6.838640 6.066367 5.521380 1.532074 4.195423 0.000000 5.457380 2.458404 4.856763 2.734156 5.304015 6.345739 5.341450 4.403628 1.101391 2.901313 2.207348 0.000000 5.594857 2.459548 5.044164 2.761434 4.366158 5.768967 4.736162 4.339154 1.101593 2.886997 2.207497 1.790581 0.000000 7.336207 3.016083 5.866934 4.945768 5.907343 6.642137 5.988298 5.716093 2.195889 4.538347 1.103744 3.126937 2.562425 0.000000 7.230653 3.012628 5.703638 4.930815 6.629679 7.146256 6.475759 5.763310 2.196337 4.546404 1.103872 2.564790 3.127444 1.791179 0.000000 7.745568 3.799811 6.691718 4.983670 6.758909 7.789951 6.938016 6.390379 2.161180 4.964663 1.105237 2.549451 2.551661 1.784856 1.784820 0.000000 C4H5ClFNO3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.56410319999992 AuxInfo=1/0/N:11,9,10,8,1,3,7,4,5,6,2/E:(9,10)/CRV:3.3,8.1,9.1,10.1/rA:16ClSFO1O1O1NCCC3CHHHHH/rB:;;;;;s5s6;s1s3s7;s2;s2s4s8;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;; 1.3571580 0.4873740 0.4484319 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= 3570 NPrTT= 17635 LenC2= 3193 LenP2D= 10331. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 3.95D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 131 131 131 132 132 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -1392.46398654503 -1392.40329286115 0.060693683874 -1392.66284295449 -0.259550093339 -1389.19394731355 3.468895640945 -1392.50731848606 -3.313371172512 -1392.85748590556 -0.350167419501 -1392.79689035295 0.060595552615 -1392.87016087434 -0.073270521395 -1392.93498472695 -0.064823852611 -1392.93518782594 -0.000203098986 -1392.93536863594 -0.000180810004 -1392.93539751317 -0.000028877231 -1392.93540026712 -0.000002753951 -1392.93552245483 -0.000122187705 -1392.93552075852 0.000001696306 -1392.93552267053 -0.000001912003 -1392.93552244312 0.000000227405 -1392.93552269752 -0.000000254394 -1392.93552273697 -0.000000039457 -1392.93552273915 -0.000000002182 -1392.93552273923 -0.000000000072 -1392.93552273923 0.000000000000 -1392.93552273923 -0.000000000003 -1392.93552274 23 1.388405902880e+03 -4.969892969884e+03 1.351700097288e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760388. IVT= 76194 IEndB= 76194 NGot= 2818572288 MDV= 2775097509 LenX= 2775097509 LenY= 2775078572 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= 9316 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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=44689243. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 8.50D-15 1.96D-09 XBig12= 2.07D+02 6.92D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 8.50D-15 1.96D-09 XBig12= 2.26D+02 5.03D+00. 48 vectors produced by pass 2 Test12= 8.50D-15 1.96D-09 XBig12= 1.15D+00 1.76D-01. 48 vectors produced by pass 3 Test12= 8.50D-15 1.96D-09 XBig12= 1.24D-03 4.40D-03. 41 vectors produced by pass 4 Test12= 8.50D-15 1.96D-09 XBig12= 6.03D-07 9.67D-05. 11 vectors produced by pass 5 Test12= 8.50D-15 1.96D-09 XBig12= 1.11D-10 1.12D-06. 3 vectors produced by pass 6 Test12= 8.50D-15 1.96D-09 XBig12= 2.62D-14 2.25D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 247 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 122.735 -5.217 84.159 -1.612 -10.930 72.479 199.544 -14.549 194.278 -12.574 -73.600 189.906 (Enter /mnt/data/applications/G09/g09/l716.exe) PT316.200S 2017-08-28T01:43:27.000+02:00 -100.75292 -88.13905 -24.33932 -18.85009 -18.84643 -18.81749 -14.24901 -10.12736 -10.05776 -9.96107 -9.92065 -9.23145 -7.74020 -7.05849 -7.04309 -7.04250 -5.76270 -5.75749 -5.75131 -1.18203 -1.15251 -1.01899 -1.00846 -0.84027 -0.77607 -0.73666 -0.69463 -0.63246 -0.57783 -0.54886 -0.53182 -0.51841 -0.48360 -0.47415 -0.46076 -0.44101 -0.43115 -0.40372 -0.40017 -0.38480 -0.38235 -0.36955 -0.34406 -0.32651 -0.32351 -0.31557 -0.30847 -0.29080 -0.28235 -0.26369 -0.25870 -0.16674 -0.12760 -0.07651 -0.04282 -0.01258 0.01219 0.02727 0.08457 0.08742 0.10798 0.13955 0.14230 0.15047 0.16133 0.16882 0.18774 0.22110 0.24251 0.25177 0.25344 0.26084 0.26552 0.27000 0.30693 0.31335 0.34983 0.40252 0.42923 0.44308 0.46060 0.47774 0.49262 0.50044 0.53701 0.55360 0.57426 0.58435 0.60386 0.62843 0.65030 0.66594 0.67263 0.68566 0.69200 0.73220 0.76055 0.78427 0.78991 0.80751 0.87564 0.92408 0.92870 0.96008 0.99006 1.01999 1.03008 1.04450 1.05009 1.07071 1.09491 1.18271 1.24229 1.50978 1.64165 1.67878 1.88298 5.08171 5.09660 5.22412 5.84280 5.85700 5.87483 7.32865 8.66829 22.31083 22.46647 22.48493 22.59779 31.18517 41.39501 41.48213 41.49759 52.92659 191.57285 217.54801 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl S F O O O N C C C C H H H H H 0.128652 0.255905 -0.092589 -0.108757 -0.150083 -0.127020 0.148929 -0.115769 -0.569554 -0.004504 -0.653432 0.289314 0.290792 0.236345 0.234976 0.236796 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl S F O O O N C C C C 0.128652 0.255905 -0.092589 -0.108757 -0.150083 -0.127020 0.148929 -0.115769 0.010552 -0.004504 0.054685 0.00000 -1.58904984e+00 -3.45511613e-01 -2.25862893e-01 1.22734531e+02 -5.21693812e+00 8.41588648e+01 -1.61229089e+00 -1.09303877e+01 7.24791382e+01 -6.5696 -3.2961 -0.0036 -0.0028 -0.0017 6.6716 21.1478 27.4086 42.5635 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 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 21.0515 27.3715 42.5473 71.7992 102.9763 149.7723 181.7604 201.5305 240.6558 241.0478 302.1798 315.1458 355.8062 385.0104 435.7713 516.9757 603.0598 612.8997 626.6442 716.7823 764.1755 772.2960 786.2280 982.5390 997.4766 1048.6606 1068.4742 1092.5356 1189.7210 1238.0656 1281.8504 1403.9713 1445.8788 1450.8577 1472.1792 1480.9652 1619.8144 2993.4729 3044.3965 3087.5985 3092.4876 3126.0515 3.5224 11.6448 9.7749 2.7006 5.2165 9.7436 13.7354 9.4236 1.1442 9.0393 13.1055 5.1923 18.0186 15.2592 14.4970 13.4449 6.8682 12.6588 8.8091 14.1014 12.7912 1.2093 7.2489 5.1773 2.1974 1.2271 2.7226 6.5762 14.8895 1.2154 1.2575 1.2000 1.1008 12.5390 1.0382 1.0479 12.6025 1.0360 1.0587 1.0980 1.1020 1.1077 0.0009 0.0051 0.0104 0.0082 0.0326 0.1288 0.2674 0.2255 0.0390 0.3095 0.7051 0.3038 1.3440 1.3327 1.6220 2.1171 1.4717 2.8017 2.0381 4.2686 4.4010 0.4250 2.6401 2.9448 1.2881 0.7950 1.8313 4.6248 12.4171 1.0976 1.2174 1.3936 1.3559 15.5511 1.3258 1.3541 19.4821 5.4696 5.7814 6.1672 6.2095 6.3776 0.1479 0.1048 0.5497 1.5704 0.3028 4.0524 0.3356 5.5394 0.0839 1.0901 1.0484 1.8319 5.2150 0.2026 3.9728 0.9575 5.5438 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