Gaussian 09 GINC-KIMIK2022 CBGUSER 000294154 EM64L-G09RevD.01 23-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 302.9941127999999 0 1 AuxInfo=1/0/N:17,16,18,11,14,15,10,12,13,1,2,3,4,5,6,9,7,8/E:(8,9)(10,11)(12,13,14,15)/CRV:1.3,2.3,3.3,5.3,6.3,16.1/rA:24ClClFFFFOOO1CCCCC3C3C3C3C3HHHHHH/rB:;;;;;;;;s7;s10;s1s3s4s10;s2s5s6s10;s9s11;s8s14;s15;s16;s8s17;s11;s11;s7;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24705.inp" -scrdir="/scratch/" chk=000294154.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000294154 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 35 19 19 19 19 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 3 4 5 6 7 7 8 8 9 10 10 10 11 11 11 14 15 16 16 17 17 18 12 13 12 12 13 13 10 21 15 18 14 11 12 13 14 19 20 15 16 17 22 18 23 24 1.7814 1.7819 1.3508 1.3435 1.3492 1.3429 1.4025 1.0199 1.414 1.3884 1.2178 1.5319 1.5725 1.5727 1.5132 1.1208 1.1184 1.4635 1.3786 1.4357 1.0786 1.3749 1.0752 1.0709 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 10 15 7 7 7 11 11 12 10 10 10 14 14 19 1 1 1 3 3 4 2 2 2 5 5 6 9 9 11 8 8 14 15 15 17 16 16 18 8 8 17 7 8 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 21 18 11 12 13 12 13 13 14 19 20 19 20 20 3 4 10 4 10 10 5 6 10 6 10 10 11 15 15 14 16 16 17 22 22 18 23 23 17 24 24 112.3466 105.4685 115.044 102.469 105.9777 110.1251 111.8719 110.9296 114.368 110.1431 110.5427 106.791 110.6116 103.7908 109.329 110.4132 109.5336 102.3638 112.4231 112.579 109.5183 110.8316 111.3297 102.2723 112.5932 109.9634 122.0062 121.6158 116.3563 116.4333 109.9651 133.5991 106.832 127.0367 126.1312 106.7115 125.4804 127.8079 111.0228 113.1351 135.842 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 21 21 21 18 18 15 15 7 7 7 12 12 12 13 13 13 7 7 7 11 11 11 13 13 13 7 7 7 11 11 11 12 12 12 10 10 19 19 20 20 9 9 11 11 8 8 14 14 15 15 22 22 16 16 23 23 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 10 10 10 15 15 18 18 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 11 12 13 14 16 17 24 14 19 20 14 19 20 14 19 20 1 3 4 1 3 4 1 3 4 2 5 6 2 5 6 2 5 6 9 15 9 15 9 15 8 16 8 16 17 22 17 22 18 23 18 23 8 24 8 24 -37.8173 -157.3072 86.3422 -179.54 -0.0321 -0.01 179.9762 45.0612 -75.1996 170.6833 160.2139 39.9531 -74.164 -75.9335 163.8058 49.6886 49.0957 170.8534 -74.1573 -73.7762 47.9814 162.9707 161.8262 -76.4161 38.5732 147.2216 -89.3443 23.9903 -86.6627 36.7714 150.1059 36.7369 160.171 -86.4944 -25.7947 155.8742 96.316 -82.0151 -151.3807 30.2882 179.2105 -0.1508 -2.4513 178.1873 0.0596 -179.8971 179.4511 -0.5056 -0.064 -179.945 179.8932 0.0122 0.0459 -179.9359 179.9232 -0.0586 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 131 144 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 24 24 24 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= 8256 NPrTT= 42010 LenC2= 7117 LenP2D= 22840. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.63D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00160 0.00346 0.00571 0.00817 0.01214 0.01705 0.01908 0.01951 0.02083 0.02262 0.02318 0.02696 0.03857 0.04723 0.04964 0.05791 0.06595 0.07408 0.07781 0.08448 0.09186 0.09503 0.09627 0.13548 0.15159 0.15987 0.15998 0.16882 0.18269 0.19890 0.22213 0.23401 0.23586 0.24264 0.24321 0.24534 0.25067 0.25163 0.25241 0.25695 0.26981 0.27244 0.28327 0.28776 0.29279 0.31297 0.31665 0.31806 0.34841 0.36174 0.36560 0.36903 0.37467 0.38352 0.41394 0.42783 0.44058 0.46885 0.47781 0.49111 0.50106 0.52523 0.55849 0.56744 0.65085 0.91626 RFO step: Lambda=-2.22589355D-07. 1 2 3 0.00141058 0.00000146 0.00000000 0.00000061 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 3.51408 3.53869 2.68637 2.64813 2.69367 2.63661 2.71261 1.92265 2.68564 2.63332 2.42063 2.94822 2.96730 2.99207 2.89328 2.09487 2.07971 2.74452 2.64024 2.71217 2.05570 2.63139 2.05537 2.05401 1.88190 1.85690 1.99028 1.85542 1.85769 1.89540 1.91679 1.94834 1.97985 1.86829 1.93865 1.85597 1.94347 1.87068 1.86684 1.89011 1.94150 1.86169 1.93867 1.96063 1.85742 1.88683 2.01514 1.85832 1.87504 1.96194 2.11148 2.09733 2.07361 2.07109 1.90333 2.30875 1.87278 2.17944 2.23095 1.86441 2.21824 2.20053 1.92735 2.02076 2.33507 -0.44509 -2.53294 1.67106 -3.13532 0.00200 -0.00147 3.13831 0.74451 -1.29711 2.94930 2.80965 0.76803 -1.26874 -1.33852 2.90305 0.86628 0.89131 2.96875 -1.23079 -1.25729 0.82015 2.90379 2.91014 -1.29560 0.78804 3.02016 -1.19421 0.84446 -1.10055 0.96826 3.00693 1.00272 3.07153 -1.17298 -0.67033 2.51329 1.37848 -1.72109 -2.87257 0.31104 3.13314 -0.00300 -0.05013 3.09692 -0.00177 -3.13847 3.13475 -0.00194 0.00085 -3.13764 3.13736 -0.00114 0.00040 -3.13893 3.13894 -0.00040 0.00001 -0.00005 0.00005 0.00010 0.00008 0.00012 0.00000 0.00003 0.00002 0.00000 0.00011 0.00004 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 0.00002 0.00002 0.00000 0.00001 0.00002 0.00001 0.00001 0.00005 0.00002 -0.00003 0.00000 0.00004 0.00001 0.00002 -0.00004 -0.00009 -0.00001 0.00006 0.00004 0.00001 0.00000 0.00006 -0.00002 -0.00002 0.00001 -0.00007 0.00004 0.00004 -0.00003 -0.00005 -0.00001 -0.00002 0.00008 -0.00003 0.00001 0.00003 0.00004 -0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00003 0.00001 0.00002 0.00003 0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00001 -0.00003 -0.00002 0.00000 -0.00001 0.00001 0.00003 0.00002 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00003 -0.00003 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00003 -0.00008 -0.00002 0.00004 0.00000 0.00004 -0.00003 0.00002 0.00001 0.00001 -0.00001 0.00004 0.00007 -0.00003 0.00003 0.00000 -0.00001 0.00003 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00008 -0.00001 -0.00002 0.00006 0.00005 0.00002 -0.00006 -0.00005 -0.00001 0.00004 0.00005 -0.00001 -0.00002 -0.00006 0.00010 -0.00008 0.00002 -0.00008 -0.00006 0.00008 0.00008 0.00003 -0.00006 -0.00003 -0.00006 0.00003 0.00008 -0.00003 -0.00005 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00053 -0.00059 -0.00058 0.00006 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00007 0.00006 0.00008 -0.00002 -0.00003 -0.00001 0.00034 0.00045 0.00037 0.00032 0.00042 0.00034 0.00041 0.00051 0.00043 0.00028 0.00031 0.00026 0.00025 0.00028 0.00023 0.00021 0.00024 0.00019 0.00025 0.00018 0.00029 0.00023 0.00020 0.00014 -0.00014 -0.00005 -0.00007 0.00002 0.00001 0.00000 -0.00007 -0.00008 -0.00002 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00000 -0.00004 0.00000 -0.00038 -0.00007 0.00029 0.00012 0.00030 -0.00029 0.00004 0.00006 0.00001 0.00010 0.00020 -0.00014 0.00009 0.00002 0.00000 -0.00008 0.00000 0.00001 0.00003 0.00000 0.00000 0.00001 0.00002 0.00010 0.00010 -0.00033 -0.00011 0.00049 -0.00017 0.00027 -0.00016 -0.00049 -0.00051 0.00034 0.00008 0.00020 0.00038 0.00030 -0.00012 -0.00011 0.00004 -0.00017 0.00007 0.00008 -0.00010 -0.00001 -0.00007 0.00003 0.00007 -0.00027 0.00006 0.00020 0.00008 -0.00009 0.00001 0.00004 -0.00003 -0.00001 0.00003 0.00000 -0.00003 -0.00007 0.00005 0.00002 -0.00018 0.00030 0.00030 -0.00037 -0.00114 0.00119 0.00066 0.00173 0.00223 0.00189 0.00127 0.00177 0.00143 0.00113 0.00163 0.00129 -0.00020 -0.00001 -0.00002 0.00035 0.00055 0.00054 0.00024 0.00043 0.00042 -0.00021 -0.00010 -0.00013 -0.00014 -0.00003 -0.00005 -0.00028 -0.00017 -0.00019 -0.00215 -0.00169 -0.00300 -0.00253 -0.00239 -0.00193 0.00003 0.00101 -0.00043 0.00055 0.00068 0.00037 -0.00023 -0.00054 0.00005 -0.00019 0.00037 0.00013 -0.00078 -0.00013 -0.00054 0.00011 -0.00003 -0.00047 -0.00009 0.00032 0.00011 0.00033 -0.00031 0.00006 0.00006 0.00002 0.00008 0.00024 -0.00007 0.00006 0.00004 -0.00001 -0.00009 0.00003 0.00001 0.00003 0.00001 0.00001 0.00002 0.00003 0.00018 0.00008 -0.00034 -0.00005 0.00054 -0.00015 0.00021 -0.00021 -0.00050 -0.00047 0.00040 0.00007 0.00018 0.00031 0.00040 -0.00019 -0.00009 -0.00003 -0.00022 0.00015 0.00016 -0.00007 -0.00007 -0.00009 -0.00003 0.00010 -0.00019 0.00003 0.00015 0.00007 -0.00008 0.00001 0.00004 -0.00002 -0.00002 0.00002 0.00000 -0.00002 -0.00006 0.00003 0.00003 -0.00070 -0.00028 -0.00028 -0.00031 -0.00114 0.00118 0.00069 0.00172 0.00221 0.00189 0.00134 0.00182 0.00151 0.00111 0.00160 0.00128 0.00014 0.00044 0.00035 0.00067 0.00097 0.00088 0.00064 0.00094 0.00085 0.00007 0.00021 0.00013 0.00011 0.00025 0.00018 -0.00007 0.00007 0.00000 -0.00191 -0.00151 -0.00270 -0.00231 -0.00219 -0.00180 -0.00011 0.00096 -0.00050 0.00056 0.00069 0.00037 -0.00030 -0.00062 0.00003 -0.00019 0.00037 0.00014 -0.00077 -0.00015 -0.00054 0.00007 3.51405 3.53822 2.68628 2.64845 2.69379 2.63694 2.71230 1.92271 2.68571 2.63334 2.42071 2.94847 2.96723 2.99213 2.89332 2.09487 2.07963 2.74455 2.64025 2.71220 2.05570 2.63140 2.05538 2.05403 1.88208 1.85699 1.98993 1.85537 1.85823 1.89525 1.91700 1.94812 1.97935 1.86782 1.93905 1.85604 1.94365 1.87100 1.86724 1.88992 1.94141 1.86166 1.93845 1.96078 1.85758 1.88676 2.01507 1.85822 1.87501 1.96204 2.11129 2.09736 2.07376 2.07116 1.90325 2.30876 1.87282 2.17943 2.23093 1.86444 2.21824 2.20051 1.92729 2.02079 2.33510 -0.44580 -2.53322 1.67078 -3.13563 0.00086 -0.00029 3.13900 0.74622 -1.29490 2.95119 2.81098 0.76986 -1.26723 -1.33741 2.90465 0.86756 0.89145 2.96919 -1.23044 -1.25662 0.82111 2.90467 2.91079 -1.29466 0.78889 3.02023 -1.19401 0.84459 -1.10044 0.96851 3.00711 1.00265 3.07160 -1.17299 -0.67223 2.51178 1.37578 -1.72340 -2.87476 0.30925 3.13303 -0.00204 -0.05063 3.09748 -0.00108 -3.13810 3.13445 -0.00256 0.00089 -3.13784 3.13773 -0.00100 -0.00036 -3.13908 3.13840 -0.00032 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000123 0.000031 0.005160 0.001411 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.455761e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 3 4 5 6 7 7 8 8 9 10 10 10 11 11 11 14 15 16 16 17 17 18 12 13 12 12 13 13 10 21 15 18 14 11 12 13 14 19 20 15 16 17 22 18 23 24 1.8596 1.8726 1.4216 1.4013 1.4254 1.3952 1.4355 1.0174 1.4212 1.3935 1.2809 1.5601 1.5702 1.5833 1.5311 1.1086 1.1005 1.4523 1.3972 1.4352 1.0878 1.3925 1.0877 1.0869 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 10 15 7 7 7 11 11 12 10 10 10 14 14 19 1 1 1 3 3 4 2 2 2 5 5 6 9 9 11 8 8 14 15 15 17 16 16 18 8 8 17 7 8 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 21 18 11 12 13 12 13 13 14 19 20 19 20 20 3 4 10 4 10 10 5 6 10 6 10 10 11 15 15 14 16 16 17 22 22 18 23 23 17 24 24 107.8252 106.3926 114.0344 106.3077 106.4379 108.5983 109.8241 111.6315 113.4372 107.0451 111.0764 106.3391 111.3526 107.1823 106.962 108.2953 111.2398 106.6669 111.0778 112.3357 106.4223 108.1075 115.4589 106.4738 107.4316 112.4107 120.9789 120.1682 118.8089 118.6648 109.0529 132.2818 107.3022 124.873 127.8241 106.8229 127.0959 126.0809 110.4292 115.781 133.7897 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 21 21 21 18 18 15 15 7 7 7 12 12 12 13 13 13 7 7 7 11 11 11 13 13 13 7 7 7 11 11 11 12 12 12 10 10 19 19 20 20 9 9 11 11 8 8 14 14 15 15 22 22 16 16 23 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 10 10 10 15 15 18 18 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 11 12 13 14 16 17 24 14 19 20 14 19 20 14 19 20 1 3 4 1 3 4 1 3 4 2 5 6 2 5 6 2 5 6 9 15 9 15 9 15 8 16 8 16 17 22 17 22 18 23 18 23 8 24 8 -25.502 -145.1266 95.7446 -179.6405 0.1148 -0.0843 179.812 42.6571 -74.3189 168.9825 160.981 44.005 -72.6935 -76.6914 166.3326 49.6341 51.0683 170.0969 -70.5193 -72.0377 46.9909 166.3748 166.739 -74.2325 45.1514 173.0426 -68.4235 48.384 -63.057 55.4769 172.2844 57.4516 175.9856 -67.207 -38.407 144.0007 78.9812 -98.6111 -164.5862 17.8214 179.5155 -0.1719 -2.8721 177.4405 -0.1016 -179.821 179.6082 -0.1112 0.0489 -179.7737 179.7574 -0.0652 0.023 -179.8477 179.848 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.9941127999999 AuxInfo=1/0/N:17,16,18,11,14,15,10,12,13,1,2,3,4,5,6,9,7,8/E:(8,9)(10,11)(12,13,14,15)/CRV:1.3,2.3,3.3,5.3,6.3,16.1/rA:24ClClFFFFOOO1CCCCC3C3C3C3C3HHHHHH/rB:;;;;;;;;s7;s10;s1s3s4s10;s2s5s6s10;s9s11;s8s14;s15;s16;s8s17;s11;s11;s7;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.736350 0.000000 2.567308 2.797247 0.000000 2.578376 2.881362 2.099203 0.000000 5.173705 2.569427 4.195878 4.146417 0.000000 4.570955 2.584647 4.036676 2.943838 2.096194 0.000000 2.790833 3.890006 3.539132 2.864304 3.076910 2.478842 0.000000 5.779579 5.199233 4.931695 6.318794 4.181666 5.894620 5.097211 0.000000 4.670082 5.056437 5.043089 5.211548 3.078938 4.013137 2.649148 3.572763 0.000000 2.742191 2.772584 2.432648 2.428995 2.433990 2.391449 1.402489 4.219164 2.864750 0.000000 3.286718 3.506283 2.839178 3.722947 2.796540 3.673611 2.476420 2.766723 2.392952 1.531901 0.000000 1.781445 2.957645 1.350769 1.343480 3.766765 3.201105 2.322086 5.149769 4.297098 1.572502 2.545026 0.000000 4.137114 1.781876 3.142528 2.805472 1.349218 1.342902 2.377974 4.678820 3.483058 1.572728 2.572013 2.590971 0.000000 4.425133 4.521475 4.344795 4.971686 2.880335 4.151965 2.932978 2.446103 1.217811 2.559166 1.513196 3.896849 3.251389 0.000000 5.603846 5.321652 5.227089 6.202575 3.701927 5.362839 4.390077 1.413978 2.343796 3.849516 2.529385 5.072754 4.341117 1.463472 0.000000 6.866362 6.531150 6.605386 7.516829 4.648227 6.400733 5.488659 2.287137 3.052806 5.121171 3.881259 6.413710 5.492918 2.612442 1.378587 0.000000 7.716122 7.122196 7.157609 8.357951 5.536011 7.426238 6.644130 2.277572 4.388237 6.063169 4.689827 7.214666 6.381560 3.712714 2.260100 1.435720 0.000000 7.118435 6.392321 6.256766 7.696157 5.267074 7.126408 6.407297 1.388368 4.573955 5.584818 4.143282 6.534856 5.936127 3.598267 2.230260 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.72674 -100.72594 -24.32036 -24.31473 -24.31255 -24.30753 -18.87332 -18.79742 -18.77958 -10.13368 -10.13143 -10.03508 -10.03018 -9.99807 -9.99482 -9.95331 -9.94890 -9.94848 -9.20819 -9.20668 -7.03405 -7.03280 -7.01982 -7.01937 -7.01848 -7.01765 -1.22207 -1.21845 -1.14088 -1.13842 -1.06849 -1.02606 -0.97937 -0.83026 -0.82154 -0.77995 -0.76670 -0.73622 -0.68538 -0.63704 -0.61098 -0.59028 -0.58408 -0.55113 -0.54153 -0.53089 -0.52747 -0.51639 -0.49726 -0.49422 -0.47776 -0.46073 -0.45912 -0.44906 -0.42188 -0.41300 -0.41074 -0.40258 -0.39955 -0.39365 -0.39276 -0.38695 -0.37152 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74385 1.22399 0.97473 1.01024 1.09986 0.88382 1.80247 1.78521 1.80024 0.22693 0.22840 0.22700 0.92421 0.70350 0.89764 0.94247 0.54367 0.87023 0.74386 1.22398 0.97471 1.01019 1.10030 0.88207 1.80094 1.78957 1.79773 0.22690 0.22808 0.22703 0.90642 0.75924 0.86671 0.90201 0.64812 0.81067 1.13096 0.86127 1.02748 0.90229 1.41221 1.27867 1.24983 0.48607 0.37973 0.36446 1.13097 0.86125 1.02991 0.89676 1.17975 1.37225 1.38762 0.31875 0.44103 0.45605 1.13096 0.86128 1.02798 0.89903 1.20681 1.40093 1.33322 0.34530 0.46026 0.43254 1.13098 0.86124 1.03132 0.89458 1.31236 1.41098 1.21320 0.40615 0.45633 0.35165 1.13225 0.85951 0.93552 0.92094 1.18450 1.10952 1.18008 0.40137 0.33286 0.36717 1.13240 0.85924 0.95969 0.89369 1.12118 1.16330 1.13800 0.26085 0.37669 0.32309 1.13241 0.85926 0.96714 0.85872 1.31967 1.02609 1.07004 0.43673 0.29647 0.24787 1.17440 0.81392 0.74154 0.45394 0.89851 0.79725 0.84014 0.02304 0.00486 0.02249 1.17414 0.81412 0.71452 0.70102 0.85610 0.95260 0.91038 0.05028 0.26249 0.14502 1.17467 0.81369 0.77712 0.59757 0.80772 0.79053 0.79945 0.11424 0.10928 0.11595 1.17465 0.81374 0.78245 0.54532 0.70083 0.89522 0.80970 0.10558 0.11043 0.13287 1.17451 0.81377 0.79236 0.30546 0.93681 0.75334 0.82201 0.04559 0.10323 0.06717 1.17439 0.81384 0.77214 0.37636 0.96104 0.82816 0.77201 -0.08284 0.12350 0.01488 1.17435 0.81411 0.75754 0.53701 0.89758 0.82923 0.90344 0.03146 0.20311 0.19394 1.17434 0.81421 0.75748 0.47700 0.96027 0.82645 0.85625 0.17125 0.15698 0.05775 1.17447 0.81406 0.78240 0.45060 0.72436 0.87608 0.94464 0.03994 0.18803 0.15809 0.49354 0.22115 0.49651 0.21064 0.44339 0.15540 0.51021 0.19778 0.51315 0.21279 0.51557 0.20627 7.3365 -0.0942 -2.2862 7.6850 -104.7070 -117.0255 -117.3566 -0.5206 -1.9811 1.6055 8.3227 -3.9958 -4.3269 -0.5206 -1.9811 1.6055 275.6581 -8.0706 38.0280 42.7621 -11.3256 2.0717 58.8925 -2.1663 7.1406 12.2899 -4002.9884 -1149.7929 -969.9393 -62.1554 -70.4748 -57.7443 101.0851 -68.6453 111.7289 -951.2349 -885.9634 -342.5831 86.8571 -14.5761 -44.5985 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.9941127999999 AuxInfo=1/0/N:17,16,18,11,14,15,10,12,13,1,2,3,4,5,6,9,7,8/E:(8,9)(10,11)(12,13,14,15)/CRV:1.3,2.3,3.3,5.3,6.3,16.1/rA:24ClClFFFFOOO1CCCCC3C3C3C3C3HHHHHH/rB:;;;;;;;;s7;s10;s1s3s4s10;s2s5s6s10;s9s11;s8s14;s15;s16;s8s17;s11;s11;s7;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.149142 0.000000 2.649768 3.052668 0.000000 2.656648 3.571885 2.264344 0.000000 5.254455 2.654757 4.369007 4.252739 0.000000 4.680010 2.660329 3.876615 2.729196 2.259752 0.000000 2.984557 4.145442 3.664822 2.943870 2.864895 2.749218 0.000000 6.050360 4.476149 4.993746 6.438206 4.045366 5.863864 5.136244 0.000000 4.685966 5.053271 5.092909 5.305419 3.080250 4.546277 2.631612 3.641341 0.000000 2.835358 2.926194 2.468197 2.470180 2.427140 2.477510 1.435451 4.258242 2.948323 0.000000 3.335497 3.357850 2.814540 3.788636 2.861808 3.816061 2.513714 2.874144 2.450284 1.560133 0.000000 1.859572 3.337305 1.421565 1.401330 3.826794 3.097373 2.406647 5.253628 4.331186 1.570226 2.542094 0.000000 4.258132 1.872595 3.157172 2.893538 1.425429 1.395232 2.419457 4.486741 3.650713 1.583337 2.572244 2.608749 0.000000 4.496274 4.257690 4.338715 5.037356 2.815305 4.434495 2.926836 2.471680 1.280941 2.584241 1.531059 3.907603 3.248293 0.000000 5.745296 4.760301 5.224115 6.252524 3.521741 5.475170 4.352598 1.421181 2.370633 3.840139 2.568364 5.093406 4.195855 1.452336 0.000000 7.007849 5.942544 6.620243 7.560234 4.420363 6.541261 5.416792 2.295249 3.036933 5.109272 3.928946 6.437287 5.348605 2.606078 1.397156 0.000000 7.943242 6.380395 7.212053 8.433662 5.301044 7.446901 6.599690 2.288097 4.389938 6.066845 4.771195 7.283269 6.180242 3.717937 2.281369 1.435217 0.000000 7.412621 5.578478 6.334719 7.811236 5.082086 7.060882 6.422114 1.393493 4.622874 5.615287 4.251995 6.644641 5.713485 3.622695 2.253750 2.270598 1.392471 0.000000 2.752038 4.240739 2.831810 3.978936 3.924226 4.620100 2.861891 3.365060 2.855242 2.162599 1.108559 2.600280 3.503736 2.127911 3.101979 4.395001 5.218880 4.694097 0.000000 3.945446 2.845884 2.632647 4.087150 3.080871 4.090063 3.445365 2.405956 3.337795 2.209094 1.100538 2.897489 2.739747 2.186859 2.666833 4.053764 4.584938 3.780931 1.777892 0.000000 3.604661 4.613505 4.341035 3.931773 2.855908 3.412853 1.017421 4.747778 1.711980 1.997448 2.480435 3.223507 2.890777 2.337730 3.747125 4.657213 5.934714 5.938361 2.841104 3.507180 0.000000 7.359867 6.611224 7.275232 7.966570 4.724389 6.822319 5.527859 3.341317 2.963342 5.497834 4.487907 6.902199 5.763007 3.001754 2.207579 1.087827 2.271140 3.328981 4.918705 4.819654 4.645676 0.000000 9.006513 7.358783 8.291530 9.508043 6.229568 8.423375 7.610211 3.334836 5.300716 7.130669 5.853669 8.368021 7.189851 4.747642 3.336218 2.264043 1.087653 2.214916 6.281693 5.665463 6.900094 2.758347 0.000000 7.978890 5.863333 6.644100 8.305759 5.796655 7.664396 7.227701 2.107314 5.623351 6.278964 4.926261 7.157227 6.308163 4.540587 3.259816 3.348510 2.283671 1.086933 5.326811 4.261878 6.836834 4.390736 2.786790 0.000000 0.5220736 0.2314313 0.2078389 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= 204 204 204 204 204 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 8256 NPrTT= 42010 LenC2= 7105 LenP2D= 22719. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.67D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 204 204 204 204 204 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1890.10914411656 -1889.89739272814 0.211751388424 -1890.35480848326 -0.457415755117 -1890.35699187106 -0.002183387805 -1890.42123841448 -0.064246543420 -1890.42724670453 -0.006008290048 -1890.42792963201 -0.000682927481 -1890.42802490019 -0.000095268183 -1890.42804135414 -0.000016453951 -1890.42840554311 -0.000364188970 -1890.42840584048 -0.000000297367 -1890.42840588144 -0.000000040964 -1890.42840612663 -0.000000245188 -1890.42840617129 -0.000000044656 -1890.42840617389 -0.000000002599 -1890.42840617403 -0.000000000145 -1890.42840617407 -0.000000000035 -1890.42840617409 -0.000000000024 -1890.42840617 18 1.885199046274e+03 -8.040196820351e+03 2.481535897399e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953162. IVT= 150886 IEndB= 150886 NGot= 939524096 MDV= 703135495 LenX= 703135495 LenY= 703091790 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.88639499e+00 -3.70524320e-02 -8.99443228e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 17 9 9 9 9 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.005678563 0.030085102 -0.015791226 -0.005062441 -0.041054825 -0.009797781 0.024674261 -0.026605906 -0.052153624 -0.052182827 -0.003320404 0.032208551 0.061989133 -0.012123906 0.013790563 -0.047213265 0.005930663 0.033836517 0.005626196 0.032856924 0.022796419 0.000945925 0.001757698 0.002601520 -0.009986749 0.046570812 0.066448746 -0.001412586 0.000784587 -0.001437203 0.001489840 -0.014218692 -0.024362679 0.027551557 0.008282026 0.020347395 -0.010446412 0.018926289 -0.031236095 0.016689107 -0.039308215 -0.053327481 -0.017330794 0.001015576 -0.000534332 0.008708872 -0.000568753 -0.000208843 0.001142650 0.004952268 0.007305295 -0.004074201 -0.005152227 -0.008345413 -0.002424606 -0.002702769 0.006947708 -0.001911228 0.007179367 0.004913822 -0.006337421 -0.008960383 -0.010280442 -0.001153423 0.003864871 0.005451049 0.009005339 -0.001589353 -0.000809846 0.007391634 -0.006600750 -0.008362620 0.066448746 0.022393790 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1890.46705339153 -1890.46706861321 -0.000015221681 -1890.46706826983 0.000000343385 -1890.46706876148 -0.000000491656 -1890.46706879924 -0.000000037752 -1890.46706881863 -0.000000019399 -1890.46706881871 -0.000000000077 -1890.46706881878 -0.000000000065 -1890.46706881873 0.000000000047 -1890.46706882 9 1.883778959867e+03 -7.973639828532e+03 2.449145526152e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953162. IVT= 150886 IEndB= 150886 NGot= 939524096 MDV= 703135495 LenX= 703135495 LenY= 703091790 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.732285 -100.731435 -24.318716 -24.318661 -24.317919 -24.316501 -18.878707 -18.799850 -18.786742 -10.143876 -10.142107 -10.045961 -10.040987 -10.007433 -10.003397 -9.960705 -9.956344 -9.956172 -9.211277 -9.210323 -7.037590 -7.036851 -7.023073 -7.022871 -7.022234 -7.021594 -1.184435 -1.179592 -1.127217 -1.124383 -1.067958 -0.999089 -0.969899 -0.814665 -0.805422 -0.780097 -0.767213 -0.739755 -0.690411 -0.640985 -0.616024 -0.588530 -0.579089 -0.538732 -0.537806 -0.525701 -0.519058 -0.506068 -0.490543 -0.480123 -0.469801 -0.459795 -0.455501 -0.446613 -0.425107 -0.410500 -0.408027 -0.401939 -0.393236 -0.387165 -0.385676 -0.382946 -0.370410 -0.367407 -0.364586 -0.360999 -0.348546 -0.341586 -0.316561 -0.302530 -0.299284 -0.297494 -0.297007 -0.295388 -0.259308 -0.255675 -0.253026 -0.138755 -0.072325 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8.724808 22.249876 22.330907 22.381163 22.396961 22.499219 22.519607 22.603301 22.623094 22.676720 41.452526 41.510376 41.540460 52.905804 52.930915 52.970801 52.987880 217.525652 217.615580 137.016817 137.016856 37.166814 37.166382 37.166828 37.166285 29.115656 29.116920 29.116414 15.963431 15.963759 15.959769 15.955998 15.956235 15.953573 15.954569 15.955278 15.953923 21.397906 21.398047 20.478292 20.478132 20.497552 20.497727 20.497429 20.498453 3.382630 3.453040 3.866562 3.894668 2.492060 2.499774 2.585381 2.615106 2.880821 1.813859 2.015228 2.002354 1.916854 2.756552 1.807312 1.830298 2.432636 1.731093 2.047051 2.054959 2.532020 2.367541 2.007510 2.340814 2.049095 1.755243 1.797210 1.562674 1.575723 1.639319 2.034176 1.696624 2.762697 3.082359 2.993509 3.051344 2.915532 2.622918 3.025862 2.628812 2.765884 2.731708 2.293681 2.502760 2.463741 2.133555 2.065760 2.518170 1.825129 2.190319 2.470508 1.949809 3.030140 3.172874 1.790751 2.945874 2.997832 2.029375 3.198740 3.285191 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201 202 203 204 205 206 207 208 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|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.73228 -100.73143 -24.31872 -24.31866 -24.31792 -24.31650 -18.87871 -18.79985 -18.78674 -10.14388 -10.14211 -10.04596 -10.04099 -10.00743 -10.00340 -9.96070 -9.95634 -9.95617 -9.21128 -9.21032 -7.03759 -7.03685 -7.02307 -7.02287 -7.02223 -7.02159 -1.18443 -1.17959 -1.12722 -1.12438 -1.06796 -0.99909 -0.96990 -0.81466 -0.80542 -0.78010 -0.76721 -0.73975 -0.69041 -0.64098 -0.61602 -0.58853 -0.57909 -0.53873 -0.53781 -0.52570 -0.51906 -0.50607 -0.49054 -0.48012 -0.46980 -0.45980 -0.45550 -0.44661 -0.42511 -0.41050 -0.40803 -0.40194 -0.39324 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1.35423 -1.05130 1.00826 -0.77962 -1.59024 -0.56083 0.39427 -0.74644 -0.26340 -0.05391 -0.03572 -0.02449 0.04749 -0.00165 0.00236 -0.00572 -0.00965 0.01291 -0.00130 -0.00750 0.00197 -0.06287 0.03444 -0.01512 -0.00150 0.02274 0.00795 -0.02160 0.01560 0.03898 -0.05564 -0.00706 -0.00253 -0.00168 0.00052 -0.00179 -0.00394 -0.00159 0.00045 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 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74387 1.22396 0.97491 1.01067 1.10226 0.88974 1.80212 1.78426 1.80030 0.22718 0.22887 0.22725 0.91697 0.68652 0.89506 0.94769 0.56804 0.89514 0.74387 1.22396 0.97496 1.01054 1.10187 0.89294 1.80274 1.78720 1.79675 0.22710 0.22874 0.22754 0.92524 0.72284 0.84897 0.95905 0.66136 0.82366 1.13104 0.86123 1.03076 0.91496 1.40381 1.29236 1.20852 0.48919 0.41341 0.37762 1.13104 0.86121 1.03364 0.90965 1.17501 1.36752 1.36301 0.34823 0.45287 0.45558 1.13104 0.86123 1.03060 0.91494 1.19323 1.41395 1.29703 0.37989 0.47911 0.43315 1.13104 0.86120 1.03443 0.90811 1.21696 1.41477 1.27380 0.37704 0.46743 0.40536 1.13233 0.85941 0.94321 0.92769 1.17328 1.10723 1.16627 0.37862 0.33904 0.37847 1.13241 0.85925 0.96005 0.89311 1.11781 1.14238 1.15614 0.26362 0.35036 0.35073 1.13252 0.85918 0.96986 0.88904 1.30528 1.02183 1.04445 0.44710 0.30209 0.28701 1.17448 0.81396 0.74201 0.47848 0.88457 0.79589 0.82529 0.02893 0.00082 0.02425 1.17417 0.81412 0.71675 0.70026 0.84380 0.96501 0.90115 0.06704 0.26812 0.13474 1.17492 0.81364 0.77408 0.65668 0.79176 0.74881 0.75778 0.09120 0.12266 0.09630 1.17495 0.81365 0.78333 0.58360 0.66411 0.86337 0.76291 0.08633 0.09144 0.12623 1.17460 0.81379 0.78918 0.35503 0.92638 0.75658 0.78771 0.04817 0.08511 0.07484 1.17441 0.81386 0.77157 0.38045 0.95570 0.80784 0.78901 -0.08859 0.09003 0.05885 1.17439 0.81411 0.75944 0.54131 0.88884 0.84474 0.87873 0.03361 0.19036 0.19467 1.17437 0.81423 0.75753 0.48804 0.95304 0.83067 0.84395 0.16521 0.12457 0.08708 1.17451 0.81408 0.78251 0.46515 0.72166 0.88396 0.91787 0.03996 0.17721 0.16089 0.49809 0.21823 0.50260 0.19606 0.44665 0.16252 0.50567 0.20327 0.50765 0.22311 0.50742 0.21706 Mulliken charges: 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 Cl Cl F F F F O O O C C C C C C C C C H H H H H H 0.075184 0.040668 -0.122904 -0.097764 -0.134181 -0.090142 -0.405547 -0.225855 -0.258356 0.231311 -0.585159 -0.027832 0.050075 0.188606 0.246889 -0.320205 -0.238677 -0.137796 0.283684 0.301344 0.390833 0.291061 0.269238 0.275524 0.00000 3.01180124e+00 -1.06120780e-01 -1.06650596e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.6552 -0.2697 -2.7108 8.1255 -103.4058 -117.7946 -118.7758 -2.5952 -1.3891 0.9215 9.9196 -4.4692 -5.4504 -2.5952 -1.3891 0.9215 269.4644 -10.1186 41.4527 41.6807 -16.1070 3.4114 53.2393 -2.8035 3.2203 15.2406 -3898.5877 -1320.2613 -902.9064 2.1311 -92.5308 32.7046 81.6566 -87.6232 92.5053 -953.4487 -873.7867 -358.4369 83.7621 -27.1421 -6.6607 0 -1890.4670688 4.395E-9 4.577E-5 7.3749675,-3.3227356,-4.0522319,-1.9294595,-1.0327826,0.685092 C01 [X(C9H6Cl2F4O3)] 3.0118012 -0.1061208 -1.066506 @ -0.000006231 0.000017679 0.000011154 -0.000029775 0.000045709 0.000016549 0.000031715 -0.000073467 -0.000006468 -0.000098391 -0.000013879 0.000028624 0.000067474 0.000016497 0.000045284 -0.000088339 -0.000045758 0.000081509 -0.000006837 0.000008374 -0.000065635 0.000028727 -0.000061690 0.000045240 -0.000029239 0.000080848 0.000067098 0.000019059 -0.000033328 0.000077014 0.000050674 -0.000006233 -0.000107666 0.000078510 0.000054104 -0.000011374 -0.000000069 0.000003298 -0.000154692 -0.000018336 -0.000107198 -0.000024402 -0.000029007 0.000058000 -0.000045462 0.000025493 -0.000026874 0.000012041 -0.000004590 0.000004617 0.000033652 -0.000012805 0.000020351 -0.000046251 -0.000023349 0.000006795 0.000022765 0.000017693 0.000025291 0.000007992 0.000015764 0.000036623 0.000012691 -0.000009962 0.000012549 0.000001877 0.000009249 -0.000010977 0.000002974 0.000012572 -0.000011333 -0.000004515 302.9941127999999 AuxInfo=1/0/N:17,16,18,11,14,15,10,12,13,1,2,3,4,5,6,9,7,8/E:(8,9)(10,11)(12,13,14,15)/CRV:1.3,2.3,3.3,5.3,6.3,16.1/rA:24ClClFFFFOOO1CCCCC3C3C3C3C3HHHHHH/rB:;;;;;;;;s7;s10;s1s3s4s10;s2s5s6s10;s9s11;s8s14;s15;s16;s8s17;s11;s11;s7;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000294154 EM64L-G09RevD.01 23-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C9H6Cl2F4O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 302.9941127999999 0 1 AuxInfo=1/0/N:17,16,18,11,14,15,10,12,13,1,2,3,4,5,6,9,7,8/E:(8,9)(10,11)(12,13,14,15)/CRV:1.3,2.3,3.3,5.3,6.3,16.1/rA:24ClClFFFFOOO1CCCCC3C3C3C3C3HHHHHH/rB:;;;;;;;;s7;s10;s1s3s4s10;s2s5s6s10;s9s11;s8s14;s15;s16;s8s17;s11;s11;s7;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3724.inp" -scrdir="/scratch/" chk=000294154-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 000294154 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 35 19 19 19 19 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000237 0.000068 0.034702 0.012951 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.144367e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1750.2483126453 208 480 208 77 77 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 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.9941127999999 AuxInfo=1/0/N:17,16,18,11,14,15,10,12,13,1,2,3,4,5,6,9,7,8/E:(8,9)(10,11)(12,13,14,15)/CRV:1.3,2.3,3.3,5.3,6.3,16.1/rA:24ClClFFFFOOO1CCCCC3C3C3C3C3HHHHHH/rB:;;;;;;;;s7;s10;s1s3s4s10;s2s5s6s10;s9s11;s8s14;s15;s16;s8s17;s11;s11;s7;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.149142 0.000000 2.649768 3.052667 0.000000 2.656648 3.571886 2.264345 0.000000 5.254455 2.654757 4.369007 4.252739 0.000000 4.680010 2.660329 3.876614 2.729196 2.259751 0.000000 2.984556 4.145443 3.664822 2.943869 2.864895 2.749218 0.000000 6.050359 4.476148 4.993745 6.438205 4.045366 5.863864 5.136243 0.000000 4.685965 5.053272 5.092908 5.305419 3.080250 4.546276 2.631611 3.641342 0.000000 2.835357 2.926195 2.468197 2.470180 2.427140 2.477510 1.435451 4.258242 2.948322 0.000000 3.335497 3.357850 2.814540 3.788636 2.861807 3.816061 2.513714 2.874144 2.450284 1.560132 0.000000 1.859572 3.337305 1.421564 1.401330 3.826794 3.097373 2.406648 5.253628 4.331186 1.570227 2.542094 0.000000 4.258132 1.872596 3.157172 2.893538 1.425429 1.395232 2.419457 4.486740 3.650713 1.583337 2.572244 2.608749 0.000000 4.496274 4.257690 4.338714 5.037356 2.815305 4.434494 2.926836 2.471680 1.280942 2.584240 1.531058 3.907603 3.248292 0.000000 5.745295 4.760301 5.224114 6.252523 3.521740 5.475170 4.352598 1.421180 2.370633 3.840138 2.568364 5.093406 4.195854 1.452336 0.000000 7.007848 5.942544 6.620242 7.560233 4.420363 6.541260 5.416791 2.295249 3.036933 5.109271 3.928945 6.437287 5.348605 2.606078 1.397156 0.000000 7.943242 6.380395 7.212053 8.433662 5.301044 7.446901 6.599690 2.288097 4.389939 6.066844 4.771195 7.283269 6.180242 3.717936 2.281370 1.435217 0.000000 7.412621 5.578479 6.334719 7.811236 5.082086 7.060882 6.422114 1.393493 4.622875 5.615287 4.251996 6.644641 5.713485 3.622695 2.253750 2.270597 1.392470 0.000000 2.752038 4.240739 2.831810 3.978936 3.924226 4.620099 2.861891 3.365060 2.855242 2.162598 1.108559 2.600280 3.503736 2.127910 3.101978 4.395001 5.218880 4.694097 0.000000 3.945447 2.845884 2.632647 4.087150 3.080871 4.090063 3.445366 2.405955 3.337795 2.209094 1.100538 2.897490 2.739747 2.186858 2.666832 4.053763 4.584937 3.780930 1.777893 0.000000 3.604661 4.613506 4.341035 3.931773 2.855908 3.412853 1.017421 4.747778 1.711980 1.997448 2.480435 3.223508 2.890778 2.337730 3.747125 4.657212 5.934714 5.938361 2.841104 3.507180 0.000000 7.359867 6.611224 7.275232 7.966570 4.724389 6.822319 5.527859 3.341317 2.963343 5.497834 4.487908 6.902200 5.763007 3.001755 2.207580 1.087828 2.271141 3.328981 4.918705 4.819654 4.645676 0.000000 9.006513 7.358783 8.291530 9.508042 6.229568 8.423374 7.610211 3.334836 5.300716 7.130668 5.853669 8.368021 7.189851 4.747642 3.336218 2.264044 1.087653 2.214915 6.281693 5.665463 6.900094 2.758347 0.000000 7.978890 5.863333 6.644100 8.305759 5.796654 7.664396 7.227700 2.107314 5.623351 6.278963 4.926260 7.157226 6.308163 4.540586 3.259815 3.348509 2.283670 1.086932 5.326811 4.261877 6.836833 4.390735 2.786789 0.000000 C9H6Cl2F4O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.9941127999999 AuxInfo=1/0/N:17,16,18,11,14,15,10,12,13,1,2,3,4,5,6,9,7,8/E:(8,9)(10,11)(12,13,14,15)/CRV:1.3,2.3,3.3,5.3,6.3,16.1/rA:24ClClFFFFOOO1CCCCC3C3C3C3C3HHHHHH/rB:;;;;;;;;s7;s10;s1s3s4s10;s2s5s6s10;s9s11;s8s14;s15;s16;s8s17;s11;s11;s7;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.5220736 0.2314314 0.2078389 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= 8256 NPrTT= 42010 LenC2= 7105 LenP2D= 22719. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.67D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 204 204 204 204 204 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1890.12501959127 -1888.90708572544 1.217933865825 -1889.87654092797 -0.969455202523 -1890.40595528861 -0.529414360640 -1890.43916832887 -0.033213040258 -1890.45966434248 -0.020496013616 -1890.46615971398 -0.006495371497 -1890.46677972118 -0.000620007202 -1890.46685928544 -0.000079564264 -1890.46688382976 -0.000024544315 -1890.46688693004 -0.000003100280 -1890.46706613979 -0.000179209751 -1890.46706657832 -0.000000438526 -1890.46706638704 0.000000191275 -1890.46706664055 -0.000000253508 -1890.46706665699 -0.000000016440 -1890.46706665745 -0.000000000456 -1890.46706665756 -0.000000000116 -1890.46706665760 -0.000000000041 -1890.46706666 19 1.883778936851e+03 -7.973639494015e+03 2.449145177861e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953498. IVT= 151222 IEndB= 151222 NGot= 402653184 MDV= 166264247 LenX= 166264247 LenY= 166220542 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= 21736 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240809776. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.34D-14 1.33D-09 XBig12= 3.18D+02 1.12D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.34D-14 1.33D-09 XBig12= 1.06D+02 2.07D+00. 72 vectors produced by pass 2 Test12= 1.34D-14 1.33D-09 XBig12= 5.02D-01 6.14D-02. 72 vectors produced by pass 3 Test12= 1.34D-14 1.33D-09 XBig12= 5.63D-04 2.66D-03. 68 vectors produced by pass 4 Test12= 1.34D-14 1.33D-09 XBig12= 2.52D-07 3.96D-05. 16 vectors produced by pass 5 Test12= 1.34D-14 1.33D-09 XBig12= 3.57D-11 4.89D-07. 3 vectors produced by pass 6 Test12= 1.34D-14 1.33D-09 XBig12= 6.76D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 375 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 164.025 -12.514 104.756 12.687 -20.166 116.211 278.880 -35.089 187.871 45.767 -70.183 266.951 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1386S 2018-04-23T09:56:39.000+02:00 -100.73230 -100.73145 -24.31871 -24.31866 -24.31790 -24.31651 -18.87871 -18.79985 -18.78675 -10.14387 -10.14211 -10.04596 -10.04098 -10.00744 -10.00341 -9.96072 -9.95634 -9.95616 -9.21129 -9.21034 -7.03760 -7.03687 -7.02308 -7.02288 -7.02225 -7.02161 -1.18443 -1.17959 -1.12722 -1.12438 -1.06796 -0.99909 -0.96990 -0.81467 -0.80543 -0.78010 -0.76721 -0.73976 -0.69041 -0.64099 -0.61602 -0.58853 -0.57909 -0.53873 -0.53781 -0.52570 -0.51906 -0.50607 -0.49054 -0.48012 -0.46980 -0.45979 -0.45550 -0.44662 -0.42511 -0.41050 -0.40803 -0.40194 -0.39323 -0.38716 -0.38568 -0.38294 -0.37041 -0.36741 -0.36459 -0.36100 -0.34855 -0.34159 -0.31656 -0.30254 -0.29929 -0.29750 -0.29702 -0.29539 -0.25931 -0.25568 -0.25302 -0.13876 -0.07233 -0.07086 -0.05182 -0.00598 0.00380 0.00461 0.02420 0.03479 0.03628 0.07300 0.08199 0.09944 0.10110 0.10930 0.11487 0.12083 0.12993 0.14317 0.16494 0.16788 0.18093 0.19478 0.21697 0.22390 0.23467 0.24469 0.24924 0.26512 0.27531 0.27740 0.29300 0.30073 0.30798 0.32106 0.32445 0.33235 0.33525 0.34657 0.35858 0.36428 0.38716 0.39921 0.40411 0.42296 0.42599 0.45137 0.45955 0.48427 0.49145 0.51571 0.54552 0.55355 0.56939 0.58060 0.59418 0.61849 0.63834 0.64921 0.67894 0.69197 0.70141 0.70539 0.72080 0.73408 0.74891 0.76074 0.77399 0.81205 0.81934 0.83992 0.85190 0.86245 0.87480 0.88678 0.90630 0.91059 0.92889 0.95928 0.98244 0.99131 0.99592 1.02598 1.04330 1.04617 1.07152 1.08911 1.09941 1.10561 1.11723 1.13872 1.15075 1.18041 1.19406 1.21970 1.23933 1.33339 1.37273 1.63805 1.67967 1.73191 1.82169 1.88314 1.98203 2.01906 5.86697 5.86891 5.88242 5.88600 5.89652 5.90416 8.64043 8.72479 22.24988 22.33090 22.38116 22.39696 22.49922 22.51961 22.60330 22.62311 22.67671 41.45252 41.51038 41.54046 52.90581 52.93093 52.97080 52.98789 217.52564 217.61556 1-A. Mulliken charges: 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 Cl Cl F F F F O O O C C C C C C C C C H H H H H H 0.075193 0.040609 -0.122941 -0.097842 -0.134211 -0.090158 -0.405605 -0.225845 -0.258428 0.231523 -0.585261 -0.027597 0.049987 0.188763 0.246701 -0.320061 -0.238641 -0.137771 0.283662 0.301303 0.390842 0.291020 0.269233 0.275525 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl F F F F O O O C C C C C C C C C 0.075193 0.040609 -0.122941 -0.097842 -0.134211 -0.090158 -0.014763 -0.225845 -0.258428 0.231523 -0.000296 -0.027597 0.049987 0.188763 0.246701 -0.029042 0.030592 0.137755 0.00000 -2.97418838e+00 -3.90000368e-01 -1.10526197e+00 1.64024637e+02 -1.25138809e+01 1.04756232e+02 1.26866871e+01 -2.01658104e+01 1.16210790e+02 -8.0008 -6.0706 -1.8150 -0.0013 0.0008 0.0008 20.9913 38.6576 48.0033 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.9277 38.5695 47.9689 61.5277 86.4197 102.8494 134.3753 171.7342 179.1790 197.8726 222.4093 243.7114 266.9161 269.1780 294.1374 313.3764 328.8859 355.1697 373.9770 380.9845 391.3343 463.2213 499.2805 510.9882 542.8683 563.0861 585.0583 627.6262 656.3965 714.1685 718.2872 769.0920 801.9050 843.6895 854.5189 866.1121 871.1543 890.1618 917.8666 954.6612 992.2620 1004.0598 1018.9988 1029.1938 1034.6633 1060.1213 1090.4366 1117.7642 1127.9939 1138.6935 1203.0399 1239.5683 1279.5757 1328.8825 1377.6880 1425.6255 1438.2027 1457.4387 1546.1601 1577.4970 2998.0482 3079.8316 3102.5391 3230.7707 3245.9688 3268.1491 9.1828 14.5072 10.5755 6.9903 8.1282 11.6900 16.1562 9.0786 7.2589 14.2839 5.4762 6.4857 13.0324 12.1358 10.2093 8.3906 8.1449 9.2661 21.7379 21.6223 8.1670 11.4268 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