Gaussian 09 GINC-KIMIK2033 CBGUSER 000144895 EM64L-G09RevD.01 21-Jul-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 192.52250959999992 0 1 AuxInfo=1/0/N:9,10,11,7,8,6,12,1,4,2,3,5/E:(1,2)(4,5)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.1/rA:14ClFFFO1C3C3C3C3C3C3C3HH/rB:;;;;;s2s6;s3s6;s7;s8;s4s9s10;s1s5s6;s9;s10;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27765.inp" -scrdir="/scratch/" chk=000144895.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 000144895 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 19 19 19 16 12 12 12 12 12 12 12 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 1 1 1 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 4 5 6 6 6 7 8 9 9 10 10 12 7 8 11 12 7 8 12 9 10 11 13 11 14 1.7726 1.3405 1.3405 1.3392 1.2488 1.3949 1.395 1.4545 1.3949 1.3949 1.3948 1.0859 1.3949 1.0859 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 7 7 8 2 2 6 3 3 6 7 7 11 8 8 11 4 4 9 1 1 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 8 12 12 6 9 9 6 10 10 11 13 13 11 14 14 9 10 10 5 6 6 119.9912 120.01 119.9988 120.5087 119.4894 120.0019 120.5232 119.478 119.9988 120.0067 119.9968 119.9964 120.0067 120.0071 119.9862 119.9962 120.009 119.9948 119.707 121.2929 119.0 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 8 8 12 12 7 7 12 12 7 7 8 8 2 2 6 6 3 3 6 6 7 7 13 13 8 8 14 14 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 2 9 2 9 3 10 3 10 1 5 1 5 11 13 11 13 11 14 11 14 4 10 4 10 4 9 4 9 -179.9996 0.0002 -0.0187 179.981 179.9898 0.0005 0.009 -179.9803 149.9242 -29.9916 -30.0949 149.9893 179.9942 0.0031 -0.0056 -179.9966 -179.9853 0.0085 0.0041 179.9979 -179.9895 0.0102 0.0016 -179.9987 179.9902 -0.0095 -0.0036 179.9967 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 73 100 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 14 14 14 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= 3240 NPrTT= 16910 LenC2= 2955 LenP2D= 10490. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 3.53D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00555 0.01921 0.02154 0.02156 0.02157 0.02157 0.02157 0.02175 0.02194 0.02524 0.07163 0.15297 0.15992 0.16038 0.23077 0.23605 0.23988 0.24991 0.25002 0.25022 0.25690 0.26664 0.31900 0.35290 0.35457 0.39242 0.42446 0.43630 0.46395 0.46466 0.48398 0.49162 0.51713 0.57113 0.57318 0.81638 RFO step: Lambda=-1.54137178D-06. 1 2 3 0.00207927 0.00000397 0.00000000 0.00000339 0.00000040 0.00000040 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 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 3.58019 2.63183 2.63057 2.63609 2.31793 2.68740 2.68140 2.80763 2.64834 2.65001 2.65531 2.06307 2.65474 2.06326 2.01866 2.09044 2.17373 2.06909 2.05484 2.15867 2.08161 2.04705 2.15389 2.03892 2.11623 2.12803 2.04443 2.11309 2.12559 2.06611 2.06559 2.15148 2.09050 1.96603 2.22457 3.13292 0.02904 -0.03606 -3.13994 3.08497 -0.01742 -0.02776 -3.13015 2.32086 -0.75029 -0.85071 2.36133 -3.12539 0.01301 -0.02122 3.11718 -3.10397 0.02499 -0.00086 3.12811 -3.13654 0.00065 0.00827 -3.13773 -3.13612 0.00987 0.01819 -3.11900 -0.00021 0.00017 0.00024 0.00028 0.00022 0.00017 0.00033 0.00063 0.00013 0.00002 0.00005 0.00008 0.00016 0.00007 -0.00008 0.00007 0.00001 0.00009 -0.00008 0.00000 -0.00009 0.00002 0.00006 0.00002 0.00000 -0.00002 -0.00005 0.00005 0.00000 -0.00002 -0.00003 0.00005 0.00009 -0.00001 -0.00008 -0.00001 -0.00002 -0.00002 -0.00003 -0.00002 0.00004 -0.00001 0.00005 0.00000 -0.00005 -0.00001 -0.00006 -0.00002 0.00000 0.00000 0.00001 0.00003 0.00003 -0.00003 -0.00003 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00040 0.00006 -0.00004 0.00001 0.00000 -0.00005 0.00014 0.00053 0.00007 0.00003 0.00010 0.00007 0.00012 0.00006 0.00018 0.00029 -0.00046 -0.00010 0.00022 -0.00013 -0.00027 0.00038 -0.00007 0.00002 0.00009 -0.00011 -0.00007 0.00015 -0.00008 -0.00005 -0.00002 0.00007 0.00013 -0.00056 0.00044 -0.00013 0.00005 0.00005 0.00022 0.00096 -0.00012 0.00076 -0.00033 -0.00337 -0.00352 -0.00316 -0.00331 0.00016 0.00008 -0.00002 -0.00010 -0.00088 -0.00071 0.00017 0.00034 -0.00029 0.00007 -0.00021 0.00015 0.00022 -0.00014 0.00004 -0.00032 -0.00103 0.00024 0.00038 0.00041 0.00019 0.00018 0.00048 0.00126 0.00020 -0.00003 0.00000 0.00016 0.00026 0.00013 -0.00015 0.00016 -0.00003 0.00031 -0.00026 0.00000 -0.00038 0.00006 0.00020 0.00003 0.00001 -0.00004 -0.00019 0.00021 -0.00001 -0.00005 -0.00009 0.00013 0.00050 0.00012 -0.00058 0.00007 -0.00117 -0.00058 -0.00181 -0.00146 0.00208 -0.00079 0.00275 -0.00019 -0.00103 -0.00090 -0.00173 -0.00119 -0.00037 0.00005 0.00088 0.00169 0.00177 -0.00180 -0.00171 0.00130 0.00030 0.00047 -0.00054 -0.00047 0.00054 -0.00056 0.00045 -0.00063 0.00030 0.00034 0.00042 0.00018 0.00013 0.00062 0.00179 0.00028 0.00001 0.00010 0.00022 0.00039 0.00019 0.00003 0.00045 -0.00049 0.00021 -0.00004 -0.00013 -0.00064 0.00043 0.00013 0.00005 0.00010 -0.00015 -0.00026 0.00036 -0.00010 -0.00010 -0.00011 0.00020 0.00063 -0.00043 -0.00014 -0.00006 -0.00113 -0.00053 -0.00159 -0.00050 0.00196 -0.00003 0.00243 -0.00356 -0.00454 -0.00405 -0.00504 -0.00103 -0.00028 0.00003 0.00078 0.00081 0.00106 -0.00163 -0.00137 0.00102 0.00036 0.00027 -0.00039 -0.00026 0.00040 -0.00052 0.00013 3.57956 2.63213 2.63091 2.63651 2.31811 2.68752 2.68202 2.80942 2.64862 2.65002 2.65540 2.06329 2.65513 2.06345 2.01869 2.09089 2.17324 2.06930 2.05479 2.15854 2.08097 2.04749 2.15402 2.03897 2.11633 2.12788 2.04417 2.11345 2.12550 2.06602 2.06548 2.15168 2.09112 1.96559 2.22443 3.13286 0.02791 -0.03658 -3.14153 3.08447 -0.01546 -0.02779 -3.12772 2.31730 -0.75483 -0.85476 2.35629 -3.12642 0.01273 -0.02119 3.11796 -3.10317 0.02606 -0.00249 3.12674 -3.13552 0.00101 0.00853 -3.13812 -3.13638 0.01027 0.01767 -3.11886 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000630 0.000122 0.009637 0.002080 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.587832e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 4 5 6 6 6 7 8 9 9 10 10 12 7 8 11 12 7 8 12 9 10 11 13 11 14 1.8946 1.3927 1.392 1.395 1.2266 1.4221 1.4189 1.4857 1.4014 1.4023 1.4051 1.0917 1.4048 1.0918 -DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0006|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 7 7 8 2 2 6 3 3 6 7 7 11 8 8 11 4 4 9 1 1 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 8 12 12 6 9 9 6 10 10 11 13 13 11 14 14 9 10 10 5 6 6 115.6605 119.7734 124.5457 118.5501 117.7335 123.6828 119.2676 117.2874 123.4089 116.8213 121.2513 121.9271 117.1372 121.0711 121.7876 118.3795 118.3495 123.2705 119.7766 112.6452 127.4582 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 8 8 12 12 7 7 12 12 7 7 8 8 2 2 6 6 3 3 6 6 7 7 13 13 8 8 14 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 2 9 2 9 3 10 3 10 1 5 1 5 11 13 11 13 11 14 11 14 4 10 4 10 4 9 4 179.5033 1.6639 -2.066 -179.9054 176.7557 -0.9981 -1.5905 -179.3443 132.9755 -42.9883 -48.7419 135.2943 -179.0715 0.7455 -1.2157 178.6014 -177.8446 1.432 -0.0494 179.2272 -179.7105 0.037 0.4738 -179.7787 -179.6867 0.5657 1.0422 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.52250959999992 AuxInfo=1/0/N:9,10,11,7,8,6,12,1,4,2,3,5/E:(1,2)(4,5)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.1/rA:14ClFFFO1C3C3C3C3C3C3C3HH/rB:;;;;;s2s6;s3s6;s7;s8;s4s9s10;s1s5s6;s9;s10;/rC:;;;;;;;;;;;;;; 0.000000 4.470187 0.000000 2.744513 4.749965 0.000000 6.678528 4.730621 4.730736 0.000000 2.625937 2.596381 3.965795 6.284622 0.000000 2.817035 2.375160 2.375409 4.129187 2.331568 0.000000 4.045034 1.340507 3.643287 3.637952 2.823288 1.394930 0.000000 3.166764 3.643157 1.340539 3.638114 3.541317 1.394987 2.416032 0.000000 5.184655 2.363012 4.130250 2.367816 4.196383 2.416125 1.394945 2.789749 0.000000 4.532888 4.130177 2.362891 2.368053 4.709459 2.416127 2.789707 1.394932 2.415833 0.000000 5.382730 3.635172 3.635194 1.339212 4.971289 2.789975 2.416046 2.416119 1.394770 1.394867 0.000000 1.772567 2.804865 2.804996 5.583650 1.248825 1.454463 2.467950 2.467860 3.747052 3.746968 4.244438 0.000000 6.135894 2.607585 5.216179 2.616420 4.877615 3.400175 2.154019 3.875683 1.085934 3.399917 2.153857 4.619915 0.000000 5.136718 5.216041 2.607518 2.616559 5.649659 3.400199 3.875575 2.154062 3.399771 1.085868 2.153781 4.619864 4.296554 0.000000 1.3765996 0.5872364 0.4230755 -10.05687 -10.04766 -10.04684 -10.04547 -9.97530 -9.95725 -9.95678 -9.20632 -7.03124 -7.01956 -7.01719 -1.18388 -1.18213 -1.17777 -1.00644 -0.85619 -0.80836 -0.75690 -0.74198 -0.64034 -0.62682 -0.57029 -0.54819 -0.53583 -0.49963 -0.49726 -0.47979 -0.47223 -0.44694 -0.44355 -0.43808 -0.42132 -0.40795 -0.39648 -0.38114 -0.37036 -0.35602 -0.34178 -0.29578 -0.28936 -0.27401 -0.26857 -0.25150 -0.12634 -0.08340 -0.05048 -0.01900 0.01163 0.05816 0.06623 0.07479 0.11759 0.13038 0.16578 0.17564 0.19781 0.21186 0.23889 0.25233 0.25453 0.27001 0.28855 0.29824 0.30511 0.32252 0.33546 0.33793 0.34896 0.35173 0.36332 0.37018 0.38260 0.40883 0.41722 0.44427 0.46049 0.47749 0.49082 0.55742 0.56745 0.59266 0.60657 0.63237 0.65671 0.67800 0.70021 0.72383 0.74506 0.80166 0.82299 0.83836 0.85920 0.86605 0.87842 0.90277 0.92446 0.94299 0.95308 0.96819 1.01207 1.02376 1.06015 1.08883 1.13029 1.16073 1.22546 1.30208 1.60710 1.84239 1.93080 1.94810 5.86230 5.88263 5.90396 8.77985 22.15711 22.42830 22.47567 22.48704 22.60349 22.60619 22.71834 41.48685 52.91944 52.96062 52.96820 217.68287 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 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0.31118 -1.30294 -2.28618 -1.76712 1.29184 1.26563 0.89767 -0.57517 -0.03054 -1.05615 -0.27015 -0.65716 -0.75088 -0.26976 0.49173 -0.45752 0.42478 -1.07452 -0.37300 -0.62552 1.14051 0.73969 -0.05481 1.09976 2.18664 -0.36130 -1.10353 2.84294 -3.08344 -0.01065 -0.48382 0.28892 0.25877 0.00339 0.08066 -0.01230 -0.03317 -0.10903 -0.07445 -0.03786 0.18029 -0.04922 -0.01996 0.05567 0.00249 -0.05215 0.01431 0.00909 -0.00473 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00017 -0.00017 -0.00043 -0.00038 -0.00004 -0.00003 -0.00008 -0.00020 -0.00003 -0.00001 0.00004 0.00167 0.00082 -0.00018 0.00051 0.02928 -0.01212 -0.03736 0.06882 -0.01781 0.07125 0.09155 -0.03054 0.00964 -0.00263 0.09852 -0.07680 0.04116 -0.01506 0.06810 -0.14549 0.14453 -0.01562 0.03789 -0.06453 -0.09328 -0.01110 0.00189 0.00448 -0.00578 -0.00567 0.00128 -0.01968 0.00863 -0.00113 -0.00482 0.04208 -0.09379 0.04085 0.08321 0.05229 -0.06273 0.03078 -0.01209 0.03181 0.01790 0.00802 -0.03927 0.12668 -0.07370 -0.01748 0.02360 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-0.48298 0.15208 0.32250 0.22556 -0.76145 0.68591 -0.20201 0.38895 0.69790 0.11122 -0.44369 1.47143 -0.42254 -0.40811 0.21848 -0.80726 1.01267 -1.22693 -0.72972 -1.12992 0.14702 0.14796 0.14658 -0.81004 -0.47881 0.73338 -1.14520 -0.20533 0.26678 0.34672 -0.45293 -0.46558 -0.98767 1.21195 2.87485 0.88496 -1.17796 0.68135 0.28393 -0.95544 0.58282 0.73198 0.15897 0.34984 0.93035 -0.47722 -0.17165 0.27812 -0.85783 0.59924 -0.04074 1.58576 0.00220 -0.96100 -0.35179 -2.24262 0.75092 1.02930 -2.79891 -3.09512 0.10879 -0.47474 0.18536 -0.35045 0.00758 0.01539 -0.01112 -0.11764 -0.09975 -0.07774 -0.03793 -0.17828 0.00359 -0.04915 0.05570 0.01968 -0.05199 0.00919 -0.01748 -0.02384 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S 0.74386 1.22397 0.97503 1.00974 1.09864 0.90153 1.79650 1.79310 1.79809 0.22743 0.22761 0.22765 0.84802 0.80449 0.86378 0.81230 0.73364 0.87641 1.13096 0.86129 1.03002 0.90717 1.38151 1.16507 1.38645 0.44495 0.33383 0.48166 1.13096 0.86130 1.02879 0.90780 1.34686 1.20158 1.38754 0.42905 0.35609 0.48456 1.13095 0.86133 1.02761 0.90687 1.11246 1.43582 1.38967 0.30696 0.48465 0.48958 1.13260 0.85905 0.98516 0.86590 1.28631 1.07096 0.99261 0.36729 0.23903 0.31952 1.17414 0.81401 0.74936 0.37743 0.89825 0.91995 0.87424 -0.11317 -0.00142 0.26068 1.17439 0.81390 0.78220 0.24430 0.93211 0.76617 0.83291 -0.02820 -0.00243 0.16029 1.17438 0.81390 0.78013 0.24587 0.90685 0.79370 0.83344 -0.06979 -0.01268 0.16890 1.17422 0.81416 0.74461 0.55992 0.91507 0.94128 0.82382 0.14105 0.17663 0.25557 1.17422 0.81417 0.74466 0.55537 0.90965 0.94735 0.82299 0.12560 0.18739 0.25499 1.17442 0.81404 0.78506 0.23418 0.71791 0.98067 0.82698 0.00231 -0.14730 0.17366 1.17459 0.81383 0.78466 0.56585 0.90488 0.82419 0.75605 0.11455 0.08968 0.16677 0.50584 0.19934 0.50611 0.20162 -3.5278 -1.0205 0.4999 3.7063 -81.7450 -73.8703 -72.0399 -3.4993 1.4965 1.4703 -5.8600 2.0148 3.8452 -3.4993 1.4965 1.4703 -70.9641 19.0261 -12.7405 -42.5446 1.2632 0.0887 -19.5706 7.8248 -2.1942 1.9112 -1999.8848 -767.4347 -106.6439 31.0104 -23.0421 66.5023 14.2277 -37.5903 14.1760 -416.8041 -325.0267 -145.2211 13.4822 -6.6244 22.4295 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.52250959999992 AuxInfo=1/0/N:9,10,11,7,8,6,12,1,4,2,3,5/E:(1,2)(4,5)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.1/rA:14ClFFFO1C3C3C3C3C3C3C3HH/rB:;;;;;s2s6;s3s6;s7;s8;s4s9s10;s1s5s6;s9;s10;/rC:;;;;;;;;;;;;;; 0.000000 4.400592 0.000000 3.033964 4.841873 0.000000 6.704622 4.796195 4.790193 0.000000 2.720667 2.878718 3.995274 6.501049 0.000000 2.822105 2.419742 2.425379 4.220090 2.434878 0.000000 4.007228 1.392702 3.687672 3.665119 3.056906 1.422109 0.000000 3.293509 3.682842 1.392039 3.668196 3.626428 1.418934 2.404871 0.000000 5.162347 2.391700 4.207412 2.404910 4.430179 2.489388 1.401442 2.816278 0.000000 4.616873 4.201727 2.386247 2.404277 4.848672 2.484172 2.809181 1.402325 2.472595 0.000000 5.366534 3.658498 3.657023 1.394958 5.128675 2.825144 2.390705 2.395247 1.405127 1.404828 0.000000 1.894557 2.826628 2.942201 5.704801 1.226596 1.485732 2.515585 2.571320 3.828507 3.864631 4.309930 0.000000 6.083204 2.633043 5.299120 2.662568 5.137575 3.475353 2.177937 3.907981 1.091728 3.463326 2.188322 4.693445 0.000000 5.259541 5.293459 2.621591 2.659367 5.765129 3.469767 3.900859 2.176927 3.462442 1.091828 2.186684 4.746831 4.367781 0.000000 1.2892648 0.5594628 0.4187191 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= 129 129 129 129 129 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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= 3240 NPrTT= 16910 LenC2= 2941 LenP2D= 10372. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 4.29D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 129 129 129 129 129 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -1101.72109208936 -1101.26598309486 0.455108994494 -1101.68596071103 -0.419977616163 -1101.93535559257 -0.249394881546 -1101.93945604974 -0.004100457165 -1101.94483261284 -0.005376563103 -1101.94584000498 -0.001007392137 -1101.94627786030 -0.000437855323 -1101.94630324312 -0.000025382823 -1101.94631571243 -0.000012469306 -1101.94647122713 -0.000155514703 -1101.94647129521 -0.000000068073 -1101.94647129651 -0.000000001304 -1101.94647137496 -0.000000078447 -1101.94647141658 -0.000000041626 -1101.94647141674 -0.000000000156 -1101.94647141680 -0.000000000061 -1101.94647141678 0.000000000020 -1101.94647142 18 1.098628261883e+03 -4.157664276470e+03 1.180929834563e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779717. IVT= 72434 IEndB= 72434 NGot= 939524096 MDV= 900920632 LenX= 900920632 LenY= 900902767 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.38793245e+00 -4.01494894e-01 1.96684968e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 17 9 9 9 8 6 6 6 6 6 6 6 1 1 0.018664049 -0.022549264 0.015857953 0.010320931 0.032031634 0.004400060 0.012766131 -0.033498521 -0.005671651 -0.039810484 -0.002503477 0.000647089 0.009246520 -0.006248583 0.003222643 0.025595117 -0.020048675 0.008592738 -0.027768410 -0.022561755 -0.004506336 -0.039352731 0.025675751 0.005392950 -0.009009771 0.018565640 0.001837311 -0.007271594 -0.021003570 -0.002100310 0.044899675 0.002310085 -0.000651890 0.006722183 0.050099617 -0.026874273 -0.002588672 0.005130714 0.000513911 -0.002412946 -0.005399596 -0.000660194 0.050099617 0.019680646 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1101.96541795252 -1101.96581056768 -0.000392615153 -1101.96578236580 0.000028201872 -1101.96581789624 -0.000035530433 -1101.96581845918 -0.000000562947 -1101.96586489456 -0.000046435374 -1101.96586485430 0.000000040254 -1101.96586495222 -0.000000097915 -1101.96586503709 -0.000000084871 -1101.96586505609 -0.000000018998 -1101.96586505812 -0.000000002034 -1101.96586505818 -0.000000000064 -1101.96586505817 0.000000000013 -1101.96586506 13 1.097872777397e+03 -4.121465142286e+03 1.163311197808e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779717. IVT= 72434 IEndB= 72434 NGot= 939524096 MDV= 900920632 LenX= 900920632 LenY= 900902767 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.714455 -24.323074 -24.322557 -24.322424 -18.828952 -10.076734 -10.056578 -10.056536 -10.052422 -9.993822 -9.970323 -9.969836 -9.193134 -7.017919 -7.006709 -7.004771 -1.157628 -1.156801 -1.154803 -1.033576 -0.858157 -0.785546 -0.752494 -0.747473 -0.641377 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S 0.74387 1.22396 0.97498 1.01081 1.09325 0.91944 1.79838 1.79422 1.79397 0.22785 0.22827 0.22844 0.86525 0.81008 0.80547 0.88763 0.81812 0.82066 1.13100 0.86128 1.03007 0.91555 1.37179 1.15124 1.39003 0.45966 0.35401 0.49236 1.13101 0.86128 1.03027 0.91523 1.34468 1.18501 1.38322 0.44585 0.37034 0.48986 1.13100 0.86130 1.02878 0.91641 1.09173 1.43191 1.39036 0.33010 0.49453 0.49936 1.13262 0.85901 0.99154 0.85361 1.24485 1.05780 1.04658 0.32445 0.26131 0.29554 1.17421 0.81407 0.74610 0.42079 0.87927 0.90143 0.87354 -0.12084 -0.01782 0.26299 1.17451 0.81387 0.78118 0.32581 0.91673 0.73831 0.82886 -0.04510 -0.01599 0.17599 1.17451 0.81389 0.78086 0.31877 0.89466 0.76586 0.82453 -0.09193 -0.02932 0.17344 1.17425 0.81418 0.74623 0.56516 0.90632 0.93751 0.82135 0.15431 0.16786 0.24446 1.17425 0.81418 0.74640 0.56351 0.90026 0.94479 0.82031 0.13869 0.17504 0.24523 1.17454 0.81401 0.78584 0.29623 0.69283 0.96948 0.82053 -0.00098 -0.17525 0.18207 1.17471 0.81384 0.78373 0.57614 0.88726 0.77995 0.75512 0.11137 0.12338 0.12728 0.50013 0.19859 0.50008 0.20050 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl F F F O C C C C C C C H H -0.044659 -0.156981 -0.156743 -0.175478 -0.067303 0.066272 0.305816 0.374724 -0.531638 -0.522658 0.440717 -0.132777 0.301285 0.299423 0.00000 -1.44472625e+00 -1.57370381e-01 6.30447528e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.6721 -0.4000 0.1602 3.6973 -83.3346 -73.8477 -73.2528 -1.6755 0.8358 1.7546 -6.5229 2.9640 3.5589 -1.6755 0.8358 1.7546 -71.3790 16.9899 -21.2323 -43.9138 5.3748 -4.9633 -21.6240 6.3943 -4.6136 1.8028 -2076.4912 -753.5677 -170.7440 24.4370 -48.7750 54.5456 18.5226 -60.2230 18.5017 -415.8854 -346.8343 -153.6811 19.9654 -14.5717 13.8640 0 -1101.9658651 5.755E-9 1.757E-4 -4.8496266,2.2036675,2.6459591,-1.2456761,0.6214278,1.3045331 C01 [X(C7H2Cl1F3O1)] -1.4447262 -0.1573704 0.0630448 @ -0.000121997 0.000131345 -0.000131291 0.000015416 0.000185296 0.000021074 0.000160990 -0.000174489 -0.000077990 -0.000277692 -0.000021986 0.000004495 0.000047630 0.000146411 -0.000197937 -0.000275362 0.000088229 -0.000037910 -0.000003137 -0.000084140 0.000033302 -0.000383330 -0.000029325 0.000168568 -0.000074712 0.000008960 0.000004211 0.000077278 -0.000160474 -0.000101923 0.000232550 0.000124483 0.000041775 0.000702213 -0.000218879 0.000260661 -0.000050352 0.000058888 0.000009692 -0.000049497 -0.000054319 0.000003273 192.52250959999992 AuxInfo=1/0/N:9,10,11,7,8,6,12,1,4,2,3,5/E:(1,2)(4,5)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.1/rA:14ClFFFO1C3C3C3C3C3C3C3HH/rB:;;;;;s2s6;s3s6;s7;s8;s4s9s10;s1s5s6;s9;s10;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000144895 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C7H2ClF3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 192.52250959999992 0 1 AuxInfo=1/0/N:9,10,11,7,8,6,12,1,4,2,3,5/E:(1,2)(4,5)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.1/rA:14ClFFFO1C3C3C3C3C3C3C3HH/rB:;;;;;s2s6;s3s6;s7;s8;s4s9s10;s1s5s6;s9;s10;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32109.inp" -scrdir="/scratch/" chk=000144895-Freq.chk nprocshared=4 mem=3GB #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 000144895 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 19 19 19 16 12 12 12 12 12 12 12 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 1 1 1 0 0 0 0 0 0 0 0 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 (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| 0.000678 0.000172 0.015566 0.004482 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.694274e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 758.3152808003 132 308 132 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.52250959999992 AuxInfo=1/0/N:9,10,11,7,8,6,12,1,4,2,3,5/E:(1,2)(4,5)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.1/rA:14ClFFFO1C3C3C3C3C3C3C3HH/rB:;;;;;s2s6;s3s6;s7;s8;s4s9s10;s1s5s6;s9;s10;/rC:;;;;;;;;;;;;;; 0.000000 4.400593 0.000000 3.033965 4.841873 0.000000 6.704623 4.796194 4.790193 0.000000 2.720668 2.878718 3.995275 6.501048 0.000000 2.822105 2.419741 2.425380 4.220090 2.434877 0.000000 4.007228 1.392702 3.687672 3.665120 3.056906 1.422108 0.000000 3.293509 3.682841 1.392039 3.668195 3.626428 1.418934 2.404870 0.000000 5.162347 2.391699 4.207412 2.404910 4.430179 2.489388 1.401442 2.816278 0.000000 4.616873 4.201726 2.386247 2.404278 4.848671 2.484172 2.809182 1.402325 2.472596 0.000000 5.366534 3.658498 3.657023 1.394957 5.128675 2.825145 2.390706 2.395247 1.405128 1.404829 0.000000 1.894558 2.826628 2.942201 5.704800 1.226596 1.485731 2.515585 2.571320 3.828506 3.864630 4.309930 0.000000 6.083204 2.633042 5.299120 2.662568 5.137575 3.475353 2.177937 3.907981 1.091728 3.463326 2.188322 4.693445 0.000000 5.259542 5.293459 2.621592 2.659367 5.765129 3.469768 3.900860 2.176927 3.462442 1.091828 2.186685 4.746831 4.367781 0.000000 C7H2ClF3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.52250959999992 AuxInfo=1/0/N:9,10,11,7,8,6,12,1,4,2,3,5/E:(1,2)(4,5)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.1/rA:14ClFFFO1C3C3C3C3C3C3C3HH/rB:;;;;;s2s6;s3s6;s7;s8;s4s9s10;s1s5s6;s9;s10;/rC:;;;;;;;;;;;;;; 1.2892647 0.5594628 0.4187191 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= 3240 NPrTT= 16910 LenC2= 2941 LenP2D= 10372. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 4.29D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 129 129 129 129 129 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -1101.76982460912 -1101.39023661361 0.379587995509 -1101.74914371174 -0.358907098127 -1101.95059989681 -0.201456185078 -1101.96029851134 -0.009698614523 -1101.96352187322 -0.003223361888 -1101.96523879211 -0.001716918888 -1101.96579599269 -0.000557200575 -1101.96580617215 -0.000010179463 -1101.96581737084 -0.000011198690 -1101.96584448485 -0.000027114013 -1101.96584452296 -0.000000038106 -1101.96584458619 -0.000000063234 -1101.96584463644 -0.000000050241 -1101.96584464128 -0.000000004848 -1101.96584464151 -0.000000000230 -1101.96584464154 -0.000000000023 -1101.96584464155 -0.000000000009 -1101.96584464 18 1.097872871855e+03 -4.121465194499e+03 1.163311197202e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39779929. IVT= 72646 IEndB= 72646 NGot= 402653184 MDV= 364049508 LenX= 364049508 LenY= 364031643 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 402652908 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39711805. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 8.96D-15 2.22D-09 XBig12= 2.90D+02 8.67D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 8.96D-15 2.22D-09 XBig12= 9.76D+01 1.75D+00. 42 vectors produced by pass 2 Test12= 8.96D-15 2.22D-09 XBig12= 8.25D-01 1.19D-01. 42 vectors produced by pass 3 Test12= 8.96D-15 2.22D-09 XBig12= 1.68D-03 7.18D-03. 42 vectors produced by pass 4 Test12= 8.96D-15 2.22D-09 XBig12= 4.74D-07 1.03D-04. 14 vectors produced by pass 5 Test12= 8.96D-15 2.22D-09 XBig12= 1.02D-10 1.14D-06. 3 vectors produced by pass 6 Test12= 8.96D-15 2.22D-09 XBig12= 5.08D-14 2.64D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 227 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 87.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 123.866 1.578 93.857 -0.635 4.788 45.313 242.094 1.559 222.490 -7.105 25.024 84.430 (Enter /mnt/data/applications/G09/g09/l716.exe) PT356.500S 2017-07-21T23:17:25.000+02:00 -100.71445 -24.32308 -24.32256 -24.32242 -18.82896 -10.07674 -10.05658 -10.05654 -10.05241 -9.99382 -9.97032 -9.96984 -9.19313 -7.01791 -7.00670 -7.00476 -1.15763 -1.15680 -1.15480 -1.03358 -0.85815 -0.78555 -0.75250 -0.74747 -0.64138 -0.62359 -0.57410 -0.53940 -0.52988 -0.49075 -0.48804 -0.47421 -0.46269 -0.44213 -0.43199 -0.43007 -0.42841 -0.42032 -0.40121 -0.37647 -0.37327 -0.35553 -0.34409 -0.29283 -0.28731 -0.28134 -0.27630 -0.26845 -0.13476 -0.09371 -0.08009 -0.04724 -0.02008 0.03436 0.04295 0.04875 0.10370 0.11973 0.14214 0.15779 0.18495 0.20778 0.21486 0.24127 0.24957 0.26223 0.27970 0.28652 0.29846 0.30963 0.31000 0.32662 0.34296 0.34454 0.35810 0.36136 0.37052 0.38203 0.41532 0.44910 0.45432 0.47533 0.49357 0.53669 0.54107 0.59042 0.59653 0.62099 0.64701 0.67055 0.68559 0.72317 0.74633 0.77369 0.81497 0.84163 0.85269 0.85543 0.87246 0.89405 0.92258 0.92450 0.93750 0.94869 1.00110 1.01855 1.06394 1.07590 1.10972 1.11952 1.21382 1.29966 1.59224 1.81634 1.91400 1.92742 5.87224 5.89807 5.90256 8.70770 22.15051 22.41882 22.45872 22.47512 22.58232 22.58952 22.69337 41.45920 52.91053 52.95588 52.95933 217.59127 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl F F F O C C C C C C C H H -0.044663 -0.156979 -0.156751 -0.175460 -0.067279 0.066268 0.305823 0.374744 -0.531516 -0.522632 0.440620 -0.132844 0.301254 0.299416 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl F F F O C C C C C C C -0.044663 -0.156979 -0.156751 -0.175460 -0.067279 0.066268 0.305823 0.374744 -0.230262 -0.223216 0.440620 -0.132844 0.00000 1.42065944e+00 -2.79841908e-01 -1.38983628e-01 1.23866169e+02 1.57764540e+00 9.38570758e+01 -6.35426770e-01 4.78777196e+00 4.53130049e+01 -12.4621 -7.1624 -4.4011 0.0009 0.0015 0.0016 45.9298 69.1883 148.2234 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 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 45.9171 69.1776 148.2216 184.2504 213.9956 232.4985 272.4958 303.0096 335.1074 380.3948 435.1305 495.5006 523.1337 542.8945 568.4754 576.9662 621.8054 649.9797 752.1812 822.5953 841.1145 864.9607 973.9054 990.9910 1099.6569 1182.1338 1190.3246 1309.8439 1377.2899 1426.2814 1467.3000 1588.8184 1625.3173 1720.7833 3203.3606 3204.3184 17.7985 18.0561 16.7381 17.7872 13.3231 5.1199 13.5720 14.8444 14.0104 13.3757 15.1860 7.9595 7.8980 15.2241 5.4651 6.9691 3.2992 6.0839 4.4150 6.9944 1.4450 1.8917 5.2222 11.2370 1.9354 1.6829 2.7789 12.3110 11.0710 5.2352 4.4699 9.6276 8.3933 13.1591 1.0940 1.0947 0.0221 0.0509 0.2167 0.3558 0.3595 0.1631 0.5938 0.8030 0.9270 1.1403 1.6941 1.1514 1.2735 2.6437 1.0406 1.3669 0.7516 1.5144 1.4717 2.7885 0.6023 0.8339 2.9183 6.5019 1.3789 1.3856 2.3198 12.4447 12.3734 6.2747 5.6701 14.3192 13.0635 22.9577 6.6140 6.6221 0.4616 0.6525 0.5458 0.9533 1.7298 0.0749 0.2172 3.9910 3.2655 6.8039 10.8689 9.8628 24.0920 0.8354 11.1272 52.4625 37.2157 3.3416 5.5011 133.5746 0.3163 98.6471 53.0455 78.0760 78.6611 16.9712 95.4919 33.6412 11.2653 65.8187 13.2982 129.9491 297.2081 288.3740 8.2683 2.6471 17 9 9 9 8 6 6 6 6 6 6 6 1 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