Gaussian 09 GINC-KIMIK2022 CBGUSER 000142115 EM64L-G09RevD.01 18-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 166.08120639999999 0 1 AuxInfo=1/0/N:12,10,8,9,11,6,7,5,1,2,4,3/E:(3,4)(6,7)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:18FFOO1C3C3C3C3C3C3C3CHHHHHH/rB:;;;s3;s1s5;s2s5;s6;s7;s8s9;s3s4;s11;s8;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25380.inp" -scrdir="/scratch/" chk=000142115.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 000142115 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 19 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 18.9984033 18.9984033 15.9949146 15.9949146 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 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 3 4 5 5 6 7 8 8 9 9 10 11 12 12 12 6 7 5 11 11 6 7 8 9 10 13 10 14 15 12 16 17 18 1.3402 1.3403 1.3612 1.4045 1.2239 1.3949 1.3948 1.3949 1.3948 1.3949 1.086 1.3949 1.086 1.086 1.4999 1.0927 1.0937 1.0927 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 5 3 3 6 1 1 5 2 2 5 6 6 10 7 7 10 8 8 9 3 3 4 11 11 11 16 16 17 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 11 6 7 7 5 8 8 5 9 9 10 13 13 10 14 14 9 15 15 4 12 12 16 17 18 17 18 18 114.1188 119.9553 120.0425 120.0022 120.2749 119.7287 119.9963 120.2957 119.7068 119.9975 120.0026 119.9803 120.0172 120.0079 119.9796 120.0125 119.9937 120.0003 120.006 125.7558 110.0316 124.2125 109.7276 109.3829 109.7214 108.6338 110.6662 108.6798 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 11 11 5 5 3 3 7 7 3 3 6 6 1 1 5 5 2 2 5 5 6 6 13 13 7 7 14 14 3 3 3 4 4 4 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 5 5 11 11 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 6 7 4 12 1 8 1 8 2 9 2 9 10 13 10 13 10 14 10 14 9 15 9 15 8 15 8 15 16 17 18 16 17 18 -90.0005 90.0879 -0.1102 179.9981 -0.0099 -179.9149 179.9017 -0.0032 -0.0453 179.9116 -179.9569 0.0 -179.9068 0.0692 -0.0013 179.9746 179.9649 -0.0376 0.0078 -179.9948 0.0091 179.9926 -179.9669 0.0166 -0.0123 -179.9958 179.9902 0.0067 -60.5786 -179.6564 61.2133 119.5276 0.4498 -118.6804 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 90 108 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 18798 LenC2= 3366 LenP2D= 11965. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 5.15D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00767 0.01627 0.02047 0.02156 0.02156 0.02157 0.02157 0.02157 0.02158 0.02168 0.02177 0.02206 0.04192 0.07287 0.07430 0.15087 0.15872 0.16000 0.16000 0.16054 0.16571 0.16987 0.21420 0.23511 0.24505 0.24978 0.24998 0.25000 0.25658 0.27392 0.32098 0.34230 0.34486 0.34529 0.34956 0.35275 0.35282 0.36169 0.41305 0.42433 0.43385 0.46481 0.46483 0.46712 0.49361 0.54679 0.57149 0.89163 RFO step: Lambda=-1.51150083D-06. 1 2 0.00058466 0.00000030 0.00000370 0.00000369 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 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 2.64756 2.64757 2.67058 2.71843 2.34182 2.66501 2.66502 2.65321 2.65321 2.67096 2.06549 2.67096 2.06549 2.06690 2.84702 2.08533 2.07636 2.08548 2.05137 2.11785 2.11777 2.04610 2.05960 2.08690 2.13669 2.05960 2.08689 2.13669 2.06850 2.08678 2.12790 2.06849 2.08678 2.12791 2.10983 2.08667 2.08667 2.13751 1.89860 2.24707 1.91818 1.91606 1.91769 1.91993 1.87223 1.91935 -1.60026 1.60118 0.00013 -3.14075 0.07213 -3.07236 -3.12695 0.01174 -0.07215 3.07234 3.12693 -0.01177 3.13360 -0.00436 -0.00505 3.14017 -3.13356 0.00438 0.00510 -3.14014 -0.00214 -3.14045 3.13574 -0.00258 0.00211 3.14043 -3.13574 0.00258 -1.02308 -3.13705 1.03320 2.11929 0.00532 -2.10762 -0.00034 -0.00034 -0.00032 0.00056 -0.00030 0.00019 0.00019 0.00006 0.00006 0.00007 0.00005 0.00007 0.00005 0.00001 0.00005 -0.00001 0.00010 -0.00002 0.00021 0.00002 0.00002 -0.00004 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00005 -0.00002 -0.00003 0.00005 -0.00002 -0.00003 -0.00003 0.00002 0.00002 -0.00008 -0.00005 0.00014 0.00002 -0.00003 0.00001 -0.00002 0.00003 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00003 -0.00004 -0.00001 0.00002 -0.00044 -0.00044 -0.00087 0.00083 -0.00042 0.00021 0.00021 -0.00001 -0.00001 0.00006 0.00003 0.00007 0.00003 -0.00007 -0.00021 0.00001 -0.00005 0.00000 -0.00016 0.00007 0.00008 -0.00006 0.00028 -0.00023 -0.00006 0.00028 -0.00023 -0.00005 0.00021 0.00003 -0.00024 0.00021 0.00004 -0.00024 -0.00023 0.00012 0.00012 0.00031 -0.00029 0.00004 0.00024 -0.00058 0.00022 -0.00030 0.00072 -0.00026 0.00082 -0.00085 0.00023 -0.00031 -0.00159 -0.00188 0.00003 -0.00026 0.00164 0.00186 0.00003 0.00024 -0.00037 -0.00008 -0.00008 0.00022 0.00033 0.00003 0.00012 -0.00019 0.00045 0.00029 0.00015 -0.00001 -0.00047 -0.00031 -0.00016 0.00000 -0.00036 0.00023 0.00079 -0.00096 -0.00036 0.00019 -0.00022 -0.00022 -0.00030 0.00115 -0.00019 0.00020 0.00020 0.00006 0.00006 0.00002 0.00009 0.00002 0.00009 0.00006 0.00024 -0.00011 0.00039 -0.00011 0.00072 0.00011 0.00012 -0.00024 -0.00023 0.00013 0.00010 -0.00023 0.00013 0.00010 0.00006 -0.00011 0.00005 0.00006 -0.00011 0.00005 -0.00008 0.00004 0.00004 -0.00067 -0.00010 0.00077 -0.00009 0.00031 -0.00005 -0.00004 -0.00013 -0.00001 -0.00011 -0.00003 -0.00004 -0.00001 -0.00003 0.00072 -0.00009 0.00065 -0.00008 -0.00066 -0.00002 -0.00059 0.00074 0.00014 -0.00002 -0.00061 -0.00068 -0.00004 -0.00010 0.00054 -0.00071 -0.00018 -0.00010 0.00043 0.00076 0.00023 0.00011 -0.00042 -0.00019 -0.00028 -0.00043 -0.00016 -0.00025 -0.00040 -0.00067 -0.00067 -0.00116 0.00199 -0.00060 0.00041 0.00041 0.00005 0.00005 0.00008 0.00012 0.00009 0.00012 -0.00001 0.00004 -0.00009 0.00034 -0.00011 0.00056 0.00018 0.00020 -0.00030 0.00005 -0.00010 0.00005 0.00005 -0.00010 0.00005 0.00026 -0.00007 -0.00019 0.00026 -0.00007 -0.00019 -0.00032 0.00016 0.00016 -0.00038 -0.00041 0.00079 0.00015 -0.00027 0.00017 -0.00034 0.00059 -0.00028 0.00071 -0.00089 0.00019 -0.00033 -0.00162 -0.00116 -0.00007 0.00039 0.00156 0.00120 0.00001 -0.00035 0.00037 0.00007 -0.00010 -0.00040 -0.00034 -0.00001 0.00002 0.00035 -0.00026 0.00012 0.00005 0.00042 0.00029 -0.00008 -0.00004 -0.00042 -0.00056 -0.00005 0.00036 -0.00111 -0.00061 -0.00020 2.64689 2.64690 2.66941 2.72041 2.34121 2.66543 2.66543 2.65326 2.65326 2.67104 2.06561 2.67105 2.06561 2.06688 2.84705 2.08524 2.07670 2.08537 2.05193 2.11803 2.11797 2.04580 2.05965 2.08679 2.13673 2.05965 2.08679 2.13674 2.06876 2.08671 2.12771 2.06876 2.08671 2.12771 2.10951 2.08683 2.08683 2.13714 1.89819 2.24786 1.91833 1.91579 1.91786 1.91959 1.87281 1.91907 -1.59955 1.60029 0.00032 -3.14108 0.07051 -3.07353 -3.12702 0.01213 -0.07059 3.07354 3.12694 -0.01212 3.13397 -0.00430 -0.00514 3.13978 -3.13390 0.00437 0.00512 -3.13979 -0.00240 -3.14034 3.13579 -0.00215 0.00241 3.14035 -3.13578 0.00216 -1.02363 -3.13710 1.03356 2.11817 0.00470 -2.10782 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000564 0.000108 0.002017 0.000585 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.321756e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 3 4 5 5 6 7 8 8 9 9 10 11 12 12 12 6 7 5 11 11 6 7 8 9 10 13 10 14 15 12 16 17 18 1.401 1.401 1.4132 1.4385 1.2392 1.4103 1.4103 1.404 1.404 1.4134 1.093 1.4134 1.093 1.0938 1.5066 1.1035 1.0988 1.1036 -DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0006|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0001|-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 5 3 3 6 1 1 5 2 2 5 6 6 10 7 7 10 8 8 9 3 3 4 11 11 11 16 16 17 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 11 6 7 7 5 8 8 5 9 9 10 13 13 10 14 14 9 15 15 4 12 12 16 17 18 17 18 18 117.5351 121.3437 121.3391 117.233 118.0063 119.5703 122.4231 118.0062 119.57 122.4236 118.5164 119.5637 121.9196 118.5158 119.5637 121.9201 120.8845 119.5576 119.5577 122.4706 108.7818 128.7476 109.9036 109.7822 109.8755 110.0039 107.2706 109.9705 -DE/DX = 0.0002|-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 = 0.0001|-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 = -0.0001|-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 = 0.0|-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 11 11 5 5 3 3 7 7 3 3 6 6 1 1 5 5 2 2 5 5 6 6 13 13 7 7 14 14 3 3 3 4 4 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 5 5 11 11 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 6 7 4 12 1 8 1 8 2 9 2 9 10 13 10 13 10 14 10 14 9 15 9 15 8 15 8 15 16 17 18 16 17 -91.6882 91.7408 0.0075 -179.9517 4.1326 -176.0335 -179.1611 0.6728 -4.1336 176.032 179.1599 -0.6745 179.5423 -0.25 -0.2891 179.9185 -179.5395 0.2511 0.2924 -179.917 -0.1226 -179.9347 179.6646 -0.1475 0.1211 179.9332 -179.6644 0.1477 -58.6179 -179.7395 59.1982 121.4263 0.3046 -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 0 166.08120639999999 AuxInfo=1/0/N:12,10,8,9,11,6,7,5,1,2,4,3/E:(3,4)(6,7)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:18FFOO1C3C3C3C3C3C3C3CHHHHHH/rB:;;;s3;s1s5;s2s5;s6;s7;s8s9;s3s4;s11;s8;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.744002 0.000000 2.750300 2.752495 0.000000 3.597429 3.598174 2.340857 0.000000 2.372101 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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 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13093 0.86134 1.02606 0.90768 1.36279 1.18570 1.39236 0.44926 0.35066 0.48623 1.13093 0.86134 1.02606 0.90769 1.36330 1.18509 1.39244 0.44957 0.35038 0.48627 1.13229 0.85933 0.94655 0.89717 1.00158 1.29492 1.16950 0.13838 0.46295 0.34754 1.13252 0.85914 0.97965 0.84445 1.31134 1.00143 1.07370 0.40915 0.36413 0.21420 1.17419 0.81405 0.76246 0.29003 0.78568 0.95250 0.88667 -0.01332 0.08287 0.21052 1.17437 0.81394 0.78107 0.23962 0.91609 0.76496 0.86316 -0.02598 0.03602 0.16054 1.17437 0.81394 0.78107 0.23960 0.91651 0.76454 0.86320 -0.02597 0.03617 0.16046 1.17430 0.81414 0.74956 0.53932 0.89672 0.95351 0.80391 0.07379 0.12663 0.23113 1.17430 0.81414 0.74956 0.53929 0.89682 0.95348 0.80392 0.07397 0.12639 0.23112 1.17437 0.81415 0.75690 0.50479 0.93835 0.91172 0.77511 0.13008 -0.07486 0.22422 1.17466 0.81401 0.81453 0.21916 0.88898 0.71643 0.83533 0.07038 0.14615 0.07420 1.17413 0.81431 0.72896 0.70761 0.86503 0.94686 0.95384 0.14045 0.21098 0.21206 0.51300 0.22541 0.51300 0.22539 0.51722 0.23743 0.50648 0.23918 0.50742 0.24175 0.50641 0.23913 -1.1369 -0.0042 -0.8116 1.3969 -50.0354 -68.6876 -73.7287 0.0063 -5.1397 -0.0076 14.1152 -4.5370 -9.5782 0.0063 -5.1397 -0.0076 2.1419 -0.0120 -9.5082 -10.7724 0.0062 1.3288 -7.4206 -0.0154 3.6799 -0.0135 -1341.7462 -643.9501 -209.1971 -0.0444 -30.0140 0.1279 -0.0076 6.6022 0.0162 -325.3104 -315.4839 -136.4707 -0.0803 -4.0343 -0.0777 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.08120639999999 AuxInfo=1/0/N:12,10,8,9,11,6,7,5,1,2,4,3/E:(3,4)(6,7)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:18FFOO1C3C3C3C3C3C3C3CHHHHHH/rB:;;;s3;s1s5;s2s5;s6;s7;s8s9;s3s4;s11;s8;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.819349 0.000000 2.804799 2.804706 0.000000 3.664799 3.666312 2.349297 0.000000 2.409832 2.409839 1.413209 2.764956 0.000000 1.401027 3.683390 2.461586 3.455482 1.410265 0.000000 3.683387 1.401032 2.461534 3.456293 1.410268 2.407891 0.000000 2.423964 4.210231 3.756955 4.529020 2.466449 1.404016 2.809284 0.000000 4.210238 2.423964 3.756924 4.529673 2.466458 2.809296 1.404017 2.458936 0.000000 3.705107 3.705103 4.247088 4.969988 2.835406 2.421526 2.421519 1.413411 1.413410 0.000000 3.434959 3.435660 1.438529 1.239237 2.438474 3.327854 3.328222 4.604880 4.605164 5.115003 0.000000 4.444414 4.443472 2.394723 2.478419 3.717540 4.595631 4.595181 5.948573 5.948225 6.511036 1.506576 0.000000 2.648276 5.302855 4.623437 5.286042 3.445489 2.163390 3.902035 1.093011 3.458884 2.196826 5.406086 6.704423 0.000000 5.302862 2.648273 4.623386 5.287032 3.445497 3.902047 2.163391 3.458888 1.093011 2.196830 5.406509 6.703867 4.379626 0.000000 4.591373 4.591373 5.340668 5.965162 3.929160 3.414101 3.414096 2.172380 2.172379 1.093755 6.185658 7.597064 2.530976 2.530985 0.000000 4.191078 5.107619 2.638303 3.181318 3.983085 4.627741 5.066969 6.029150 6.379589 6.774079 2.149297 1.103509 6.669738 7.227065 7.859240 0.000000 5.166274 5.170222 3.350100 2.654935 4.559837 5.377653 5.379554 6.694436 6.696008 7.255937 2.144190 1.098762 7.414004 7.416524 8.321006 1.804040 0.000000 5.113815 4.188472 2.642550 3.177888 3.985738 5.071146 4.627725 6.382955 6.029122 6.775663 2.149000 1.103590 7.231212 6.668437 7.860616 1.777287 1.803737 0.000000 1.4025525 0.7566924 0.5532599 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= 130 130 130 130 130 MxSgAt= 18 MxSgA2= 18. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 18798 LenC2= 3350 LenP2D= 11870. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 5.56D-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= 130 130 130 130 130 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -657.585745942966 -657.484473856686 0.101272086279 -657.731852572062 -0.247378715376 -657.763319881533 -0.031467309471 -657.809994226048 -0.046674344515 -657.812796189942 -0.002801963894 -657.813053427944 -0.000257238001 -657.813084931622 -0.000031503678 -657.813087765363 -0.000002833742 -657.813107742323 -0.000019976960 -657.813107888341 -0.000000146017 -657.813107888014 0.000000000327 -657.813107930625 -0.000000042612 -657.813107942531 -0.000000011906 -657.813107942721 -0.000000000190 -657.813107942732 -0.000000000011 -657.813107942722 0.000000000010 -657.813107943 17 6.556589648566e+02 -2.949458775128e+03 9.342634868029e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779725. IVT= 72442 IEndB= 72442 NGot= 939524096 MDV= 900920624 LenX= 900920624 LenY= 900902759 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. -4.47290294e-01 -1.64893460e-03 -3.19312605e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 9 9 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.024276893 -0.036256559 -0.006211739 0.024226240 0.036252407 -0.006241705 0.028810606 0.000056996 -0.012993323 -0.019203309 -0.000044954 0.024273984 -0.019607083 -0.000083623 -0.000420764 -0.030306497 0.029496496 0.007705640 -0.030022263 -0.029448476 0.007708872 -0.006077872 -0.013649246 0.001258362 -0.006231816 0.013569588 0.001304669 -0.003502289 0.000001382 0.001125737 0.036936797 0.000178315 -0.010662520 0.001592373 -0.000227804 0.003019605 -0.000693083 -0.006175633 0.000162273 -0.000703385 0.006184634 0.000153206 -0.004729827 0.000002116 0.001514254 0.001773801 -0.002774136 -0.007770801 0.001673227 0.000053258 0.003730453 0.001787486 0.002865239 -0.007656204 0.036936797 0.014977023 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -657.826108571170 -657.826261715699 -0.000153144529 -657.826261013190 0.000000702509 -657.826262924348 -0.000001911158 -657.826240967692 0.000021956656 -657.826240665465 0.000000302227 -657.826241128322 -0.000000462856 -657.826241161555 -0.000000033233 -657.826241170791 -0.000000009237 -657.826241170959 -0.000000000167 -657.826241170997 -0.000000000039 -657.826241170999 -0.000000000001 -657.826241171 12 6.548671552987e+02 -2.919337337700e+03 9.198435699031e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779725. IVT= 72442 IEndB= 72442 NGot= 939524096 MDV= 900920624 LenX= 900920624 LenY= 900902759 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.293966 -24.293960 -18.829164 -18.782470 -10.050886 -10.015361 -10.015341 -9.997892 -9.941987 -9.937670 -9.937651 -9.919909 -1.124900 -1.123834 -1.030381 -0.960942 -0.815489 -0.726882 -0.708569 -0.690122 -0.601361 -0.588556 -0.551662 -0.504279 -0.485177 -0.456305 -0.452447 -0.450314 -0.431385 -0.423666 -0.409548 -0.398447 -0.391040 -0.374550 -0.373235 -0.358015 -0.347491 -0.335769 -0.332478 -0.324166 -0.283848 -0.255464 -0.242596 -0.239234 -0.066117 -0.063495 -0.058749 -0.011541 0.065798 0.066676 0.087868 0.110415 0.115367 0.124512 0.128338 0.131997 0.144823 0.165231 0.173498 0.195744 0.210459 0.228905 0.241078 0.243722 0.248336 0.260994 0.279450 0.285859 0.297142 0.315247 0.329838 0.337221 0.342227 0.357630 0.359843 0.367536 0.373515 0.386212 0.392598 0.421088 0.430843 0.474570 0.493314 0.512067 0.514015 0.527162 0.541856 0.579403 0.602425 0.625407 0.649205 0.669759 0.674672 0.679589 0.771839 0.839751 0.847124 0.870996 0.884283 0.891026 0.911484 0.911755 0.953363 0.976025 0.977290 1.016607 1.039508 1.046455 1.048546 1.085951 1.105446 1.116244 1.167076 1.207644 1.285196 1.392590 1.617562 1.731277 1.894009 1.950984 22.216142 22.346035 22.501727 22.506333 22.591196 22.598853 22.599415 22.729137 41.500382 41.525549 52.958811 52.987099 37.167658 37.167713 29.115193 29.116709 15.958486 15.955486 15.957844 15.955280 15.956274 15.954206 15.955118 15.954739 3.640932 3.672578 2.527513 2.824944 1.656772 1.707975 1.917513 1.654305 1.804259 1.887998 1.819505 2.395319 1.819523 1.681249 2.223947 1.516280 1.876106 1.277877 2.151080 2.601290 1.924771 1.370372 1.422368 2.499449 1.782961 2.922813 2.511137 1.834196 2.452998 2.086341 1.729653 2.024849 1.664879 2.258352 1.762129 2.714736 2.763109 2.176009 1.910439 2.028323 1.526468 1.267279 1.353392 1.379614 1.493065 1.077820 2.433924 1.315323 1.451902 1.358877 1.251691 1.314623 1.599596 1.508855 1.485749 1.369947 1.833826 1.381319 1.721840 1.726407 2.248800 2.123646 2.037165 2.093209 1.765672 1.997895 1.913763 2.018724 1.510985 2.421317 1.913022 2.425023 2.651336 2.178622 2.253411 3.283861 1.914391 2.704982 2.240198 2.880128 2.237717 2.599849 2.764356 2.961221 2.818709 2.794438 3.086216 2.966948 3.259444 3.095428 3.025129 3.047537 3.020416 2.952547 2.749851 2.951079 2.690008 2.744865 2.816380 3.340265 3.086921 2.601401 2.888209 2.804926 5.168498 5.382350 6.381482 6.459911 57.404836 57.406461 57.406389 57.405276 57.392277 57.389203 57.395486 57.383258 105.844269 105.844619 135.436350 135.432966 6.548671552987D+02 PT483.800S 2017-07-18T00:08:29.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 F F O O C C C C C C C C H H H H H H -0.153015 -0.153064 -0.250226 -0.189697 0.054346 0.276209 0.276113 -0.362998 -0.362980 -0.154817 0.246178 -0.754229 0.261586 0.261611 0.245358 0.254337 0.250829 0.254456 0.00000 -10.01536 -10.01534 -9.99789 -9.94199 -9.93767 -9.93765 -9.91991 -1.12490 -1.12383 -1.03038 -0.96094 -0.81549 -0.72688 -0.70857 -0.69012 -0.60136 -0.58856 -0.55166 -0.50428 -0.48518 -0.45631 -0.45245 -0.45031 -0.43138 -0.42367 -0.40955 -0.39845 -0.39104 -0.37455 -0.37324 -0.35802 -0.34749 -0.33577 -0.33248 -0.32417 -0.28385 -0.25546 -0.24260 -0.23923 -0.06612 -0.06350 -0.05875 -0.01154 0.06580 0.06668 0.08787 0.11041 0.11537 0.12451 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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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -24.29397 -24.29396 -18.82916 -18.78247 -10.05089 -10.01536 -10.01534 -9.99789 -9.94199 -9.93767 -9.93765 -9.91991 -1.12490 -1.12383 -1.03038 -0.96094 -0.81549 -0.72688 -0.70857 -0.69012 -0.60136 -0.58856 -0.55166 -0.50428 -0.48518 -0.45631 -0.45245 -0.45031 -0.43138 -0.42367 -0.40955 -0.39845 -0.39104 -0.37455 -0.37324 -0.35802 -0.34749 -0.33577 -0.33248 -0.32417 -0.28385 -0.25546 -0.24260 -0.23923 -0.06612 -0.06350 -0.05875 -0.01154 0.06580 0.06668 0.08787 0.11041 0.11537 0.12451 0.12834 0.13200 0.14482 0.16523 0.17350 0.19574 0.21046 0.22891 0.24108 0.24372 0.24834 0.26099 0.27945 0.28586 0.29714 0.31525 0.32984 0.33722 0.34223 0.35763 0.35984 0.36754 0.37351 0.38621 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-0.52352 0.38243 -0.47709 -1.72073 0.27903 -0.08788 0.47150 -0.45767 -0.29268 0.43522 0.03554 0.01139 -0.08135 -0.24433 -0.41727 0.05201 -0.00076 -0.04345 -0.08563 -0.10468 0.01466 -0.22084 0.01294 0.15928 -0.13453 0.06943 -0.34377 -0.25324 -0.10261 0.01750 0.20766 -0.49388 0.02506 0.04437 -0.11387 -0.42080 -0.12229 -0.01033 -0.35667 -0.13488 -0.14000 -0.83862 -0.00576 -0.47933 0.18396 0.72469 -0.01481 -0.71491 0.15793 -0.27171 0.10568 -0.32001 -1.14613 -0.27267 1.48554 -1.45775 -0.08655 0.19081 0.10981 -0.03494 0.20180 0.05232 -0.13836 0.07796 0.08412 0.03625 -0.04213 -0.11116 0.00838 -0.00661 -0.07349 -0.11430 -0.00984 0.00283 -0.01184 0.00054 0.00339 -0.00284 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 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 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13099 0.86131 1.02769 0.91665 1.34633 1.17371 1.39453 0.45771 0.37391 0.49886 1.13099 0.86131 1.02769 0.91665 1.34650 1.17355 1.39451 0.45780 0.37384 0.49886 1.13238 0.85928 0.94913 0.91050 0.96581 1.29228 1.16753 0.16183 0.47073 0.37006 1.13256 0.85911 0.98173 0.85177 1.29959 1.00214 1.06950 0.41279 0.36667 0.22015 1.17429 0.81411 0.76029 0.31836 0.77066 0.93625 0.87308 -0.02026 0.06334 0.21169 1.17450 0.81392 0.78056 0.31141 0.90173 0.74166 0.85217 -0.05411 0.02491 0.17833 1.17450 0.81392 0.78056 0.31142 0.90187 0.74153 0.85216 -0.05411 0.02493 0.17835 1.17433 0.81416 0.75014 0.54821 0.89038 0.94853 0.79677 0.07581 0.12143 0.23879 1.17433 0.81416 0.75013 0.54820 0.89040 0.94852 0.79676 0.07587 0.12138 0.23879 1.17441 0.81418 0.75701 0.51891 0.93883 0.90024 0.76439 0.13196 -0.07728 0.23153 1.17476 0.81400 0.81776 0.23748 0.86750 0.70582 0.82998 0.07261 0.15169 0.06317 1.17416 0.81433 0.72792 0.71559 0.86317 0.94442 0.94295 0.14046 0.21197 0.20601 0.50808 0.22892 0.50808 0.22892 0.51346 0.24336 0.50130 0.23946 0.50472 0.24496 0.50125 0.23949 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 F F O O C C C C C C C C H H H H H H -0.181689 -0.181702 -0.279536 -0.195994 0.098188 0.274914 0.274868 -0.358557 -0.358548 -0.154179 0.265235 -0.740993 0.263000 0.263001 0.243184 0.259238 0.250320 0.259253 0.00000 -5.13083067e-01 9.36669792e-04 -3.96660759e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3041 0.0024 -1.0082 1.6484 -47.3310 -69.7735 -74.1188 0.0163 -5.7285 0.0014 16.4101 -6.0324 -10.3777 0.0163 -5.7285 0.0014 4.5120 0.1297 -17.7381 -12.9680 0.0643 -4.7721 -6.8511 0.0324 0.7170 0.0048 -1397.5822 -665.1513 -207.0740 -0.0837 -41.7808 -0.0463 0.0641 -4.5447 0.1197 -342.2167 -337.7500 -138.7438 -0.0177 -6.2921 -0.0976 0 -657.8262412 4.803E-9 2.203E-4 12.2004962,-4.4849508,-7.7155454,0.0121113,-4.2590308,0.0010315 C01 [X(C8H6F2O2)] -0.5130831 0.0009367 -0.3966608 @ -0.000170479 0.000289161 0.000022668 -0.000169681 -0.000288844 0.000023506 -0.000724913 -0.000010255 -0.000145542 -0.000021117 -0.000018689 -0.000313344 0.000474569 0.000001576 -0.000296984 0.000124645 -0.000479045 0.000008128 0.000123044 0.000477812 0.000005187 0.000047871 0.000045047 0.000009963 0.000050290 -0.000044855 0.000011372 -0.000146343 -0.000001121 0.000004458 0.000470290 0.000045111 0.000769191 -0.000105129 -0.000005046 -0.000265624 -0.000028341 -0.000042051 -0.000002044 -0.000028797 0.000041642 -0.000001990 -0.000004381 0.000000038 0.000011688 0.000025264 -0.000013543 0.000040963 0.000066697 -0.000002699 0.000077784 0.000016510 0.000005760 0.000040621 166.08120639999999 AuxInfo=1/0/N:12,10,8,9,11,6,7,5,1,2,4,3/E:(3,4)(6,7)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:18FFOO1C3C3C3C3C3C3C3CHHHHHH/rB:;;;s3;s1s5;s2s5;s6;s7;s8s9;s3s4;s11;s8;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2106 CBGUSER 000142115 EM64L-G09RevD.01 18-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C8H6F2O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 166.08120639999999 0 1 AuxInfo=1/0/N:12,10,8,9,11,6,7,5,1,2,4,3/E:(3,4)(6,7)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:18FFOO1C3C3C3C3C3C3C3CHHHHHH/rB:;;;s3;s1s5;s2s5;s6;s7;s8s9;s3s4;s11;s8;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27538.inp" -scrdir="/scratch/" chk=000142115-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000142115 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 19 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 18.9984033 18.9984033 15.9949146 15.9949146 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 1 1 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 (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| 0.000772 0.000220 0.008721 0.002856 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.168815e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 686.8003083128 132 312 132 44 44 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.08120639999999 AuxInfo=1/0/N:12,10,8,9,11,6,7,5,1,2,4,3/E:(3,4)(6,7)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:18FFOO1C3C3C3C3C3C3C3CHHHHHH/rB:;;;s3;s1s5;s2s5;s6;s7;s8s9;s3s4;s11;s8;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.819349 0.000000 2.804799 2.804707 0.000000 3.664799 3.666311 2.349297 0.000000 2.409832 2.409839 1.413210 2.764957 0.000000 1.401027 3.683391 2.461586 3.455482 1.410265 0.000000 3.683387 1.401033 2.461534 3.456292 1.410268 2.407891 0.000000 2.423964 4.210231 3.756956 4.529020 2.466449 1.404017 2.809285 0.000000 4.210238 2.423965 3.756925 4.529673 2.466459 2.809297 1.404018 2.458936 0.000000 3.705107 3.705103 4.247089 4.969988 2.835406 2.421527 2.421519 1.413412 1.413409 0.000000 3.434959 3.435660 1.438529 1.239237 2.438474 3.327854 3.328222 4.604880 4.605164 5.115003 0.000000 4.444414 4.443472 2.394723 2.478419 3.717540 4.595632 4.595181 5.948574 5.948226 6.511036 1.506576 0.000000 2.648277 5.302855 4.623437 5.286042 3.445489 2.163390 3.902035 1.093011 3.458884 2.196826 5.406086 6.704424 0.000000 5.302862 2.648273 4.623387 5.287031 3.445497 3.902047 2.163391 3.458889 1.093011 2.196830 5.406509 6.703866 4.379626 0.000000 4.591373 4.591373 5.340669 5.965162 3.929160 3.414101 3.414096 2.172380 2.172379 1.093755 6.185658 7.597065 2.530976 2.530985 0.000000 4.191078 5.107619 2.638303 3.181319 3.983086 4.627741 5.066969 6.029150 6.379590 6.774079 2.149296 1.103510 6.669738 7.227065 7.859240 0.000000 5.166273 5.170221 3.350100 2.654935 4.559837 5.377652 5.379554 6.694436 6.696008 7.255936 2.144189 1.098761 7.414004 7.416524 8.321005 1.804040 0.000000 5.113814 4.188472 2.642550 3.177888 3.985737 5.071146 4.627724 6.382955 6.029122 6.775662 2.148999 1.103589 7.231211 6.668436 7.860615 1.777287 1.803737 0.000000 C8H6F2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.08120639999999 AuxInfo=1/0/N:12,10,8,9,11,6,7,5,1,2,4,3/E:(3,4)(6,7)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:18FFOO1C3C3C3C3C3C3C3CHHHHHH/rB:;;;s3;s1s5;s2s5;s6;s7;s8s9;s3s4;s11;s8;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;; 1.4025523 0.7566923 0.5532599 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 18798 LenC2= 3350 LenP2D= 11870. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 5.56D-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= 130 130 130 130 130 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -657.610792462029 -657.482528277108 0.128264184921 -657.740149839852 -0.257621562744 -657.763413675120 -0.023263835268 -657.821151247182 -0.057737572062 -657.825850162665 -0.004698915483 -657.826210992616 -0.000360829950 -657.826262998601 -0.000052005985 -657.826266955014 -0.000003956413 -657.826241169006 0.000025786008 -657.826241265555 -0.000000096549 -657.826241307272 -0.000000041718 -657.826241337619 -0.000000030347 -657.826241354302 -0.000000016682 -657.826241354487 -0.000000000185 -657.826241354507 -0.000000000020 -657.826241354519 -0.000000000012 -657.826241355 17 6.548671496769e+02 -2.919337203743e+03 9.198435043992e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39780205. IVT= 72922 IEndB= 72922 NGot= 2818572288 MDV= 2779968336 LenX= 2779968336 LenY= 2779950471 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571972 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39712829. 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 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 6.79D-15 1.75D-09 XBig12= 1.92D+02 8.45D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 6.79D-15 1.75D-09 XBig12= 6.23D+01 2.29D+00. 54 vectors produced by pass 2 Test12= 6.79D-15 1.75D-09 XBig12= 4.36D-01 9.69D-02. 54 vectors produced by pass 3 Test12= 6.79D-15 1.75D-09 XBig12= 3.43D-04 3.54D-03. 46 vectors produced by pass 4 Test12= 6.79D-15 1.75D-09 XBig12= 4.98D-08 3.07D-05. 9 vectors produced by pass 5 Test12= 6.79D-15 1.75D-09 XBig12= 6.08D-12 3.17D-07. 3 vectors produced by pass 6 Test12= 6.79D-15 1.75D-09 XBig12= 1.47D-15 5.42D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 274 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 89.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 120.787 0.009 90.610 -7.956 -0.007 56.416 201.682 0.016 187.518 -23.339 -0.024 111.008 (Enter /mnt/data/applications/G09/g09/l716.exe) PT391.400S 2017-07-18T00:09:31.000+02:00 -24.29397 -24.29396 -18.82916 -18.78247 -10.05088 -10.01536 -10.01534 -9.99789 -9.94199 -9.93767 -9.93765 -9.91991 -1.12490 -1.12383 -1.03038 -0.96094 -0.81549 -0.72688 -0.70857 -0.69012 -0.60136 -0.58856 -0.55166 -0.50428 -0.48518 -0.45630 -0.45245 -0.45031 -0.43139 -0.42366 -0.40955 -0.39845 -0.39104 -0.37455 -0.37324 -0.35801 -0.34749 -0.33577 -0.33248 -0.32417 -0.28385 -0.25546 -0.24260 -0.23923 -0.06612 -0.06349 -0.05875 -0.01154 0.06580 0.06668 0.08787 0.11041 0.11537 0.12451 0.12834 0.13200 0.14482 0.16523 0.17350 0.19574 0.21046 0.22890 0.24108 0.24372 0.24834 0.26099 0.27945 0.28586 0.29714 0.31524 0.32984 0.33722 0.34223 0.35763 0.35984 0.36753 0.37351 0.38621 0.39260 0.42109 0.43084 0.47457 0.49331 0.51207 0.51402 0.52716 0.54186 0.57940 0.60242 0.62541 0.64921 0.66976 0.67467 0.67959 0.77184 0.83975 0.84712 0.87099 0.88428 0.89103 0.91148 0.91175 0.95336 0.97602 0.97729 1.01661 1.03951 1.04646 1.04855 1.08595 1.10545 1.11624 1.16707 1.20764 1.28520 1.39259 1.61756 1.73128 1.89401 1.95098 22.21614 22.34604 22.50173 22.50633 22.59120 22.59885 22.59941 22.72914 41.50038 41.52555 52.95881 52.98710 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 F F O O C C C C C C C C H H H H H H -0.181688 -0.181701 -0.279534 -0.195996 0.098163 0.274917 0.274871 -0.358555 -0.358546 -0.154173 0.265241 -0.740993 0.263000 0.263000 0.243183 0.259237 0.250320 0.259253 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 F F O O C C C C C C C C -0.181688 -0.181701 -0.279534 -0.195996 0.098163 0.274917 0.274871 -0.095556 -0.095545 0.089010 0.265241 0.027817 0.00000 -5.10954821e-01 1.25653534e-03 -3.99430542e-01 1.20787193e+02 8.51782235e-03 9.06098692e+01 -7.95602705e+00 -6.60389875e-03 5.64160464e+01 -27.9437 -12.6944 -6.3253 -0.0002 0.0010 0.0013 4.6338 55.3062 80.9762 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -27.6386 55.2740 80.9759 91.2436 146.8738 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