Gaussian 09 GINC-KIMIK2032 CBGUSER 000136169 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 136.04711279999998 0 1 AuxInfo=1/0/N:6,7,8,9,5,1,2,3,4/E:(1,2,3,4)(6,7,8,9)/rA:17FFFFCCCCCHHHHHHHH/rB:;;;;s1s5;s2s5;s3s5;s4s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20741.inp" -scrdir="/scratch/" chk=000136169.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 000136169 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 19 19 19 19 12 12 12 12 12 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 1 0 0 0 0 0 1 1 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 (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 1 2 3 4 5 5 5 5 6 6 7 7 8 8 9 9 6 7 8 9 6 7 8 9 10 11 12 13 14 15 16 17 1.3605 1.3604 1.3603 1.3604 1.5359 1.5359 1.5359 1.536 1.0949 1.0948 1.0948 1.0948 1.0949 1.0948 1.0947 1.0948 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 6 6 6 7 7 8 1 1 1 5 5 10 2 2 2 5 5 12 3 3 3 5 5 14 4 4 4 5 5 16 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 7 8 9 8 9 9 5 10 11 10 11 11 5 12 13 12 13 13 5 14 15 14 15 15 5 16 17 16 17 17 109.8881 108.6647 109.8776 109.8621 108.6754 109.8653 109.6219 107.5859 107.6817 111.7396 111.8265 108.2108 109.629 107.5885 107.6719 111.7341 111.8254 108.2173 109.6255 107.5956 107.6747 111.7379 111.8111 108.2224 109.6124 107.61 107.6549 111.7865 111.7806 108.222 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 7 7 7 8 8 8 9 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 1 10 11 1 10 11 1 10 11 2 12 13 2 12 13 2 12 13 3 14 15 3 14 15 3 14 15 4 16 17 4 16 17 4 16 17 60.7298 179.905 -58.6202 -179.0341 -59.8589 61.616 -58.8005 60.3747 -178.1504 59.2679 -59.9118 178.6096 -60.2396 -179.4193 59.102 179.5295 60.3498 -61.1289 -179.2631 -60.0745 61.4032 -59.011 60.1777 -178.3447 60.4956 179.6842 -58.8381 -59.2526 59.9762 -178.5337 -179.5207 -60.2919 61.1983 60.2504 179.4792 -59.0307 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 92 102 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 17 17 17 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= 2485 NPrTT= 12774 LenC2= 2404 LenP2D= 8966. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 4.38D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00285 0.00291 0.00291 0.00408 0.04737 0.04804 0.04806 0.05026 0.05518 0.05518 0.05522 0.05859 0.05874 0.05875 0.05996 0.13045 0.14299 0.15952 0.16000 0.16000 0.16000 0.16000 0.16000 0.16029 0.16119 0.21976 0.22386 0.22387 0.22462 0.28873 0.28881 0.28888 0.28921 0.32550 0.34238 0.34255 0.34259 0.34260 0.34263 0.34264 0.34306 0.35771 0.52862 0.52864 0.52884 RFO step: Lambda=-2.91807284D-07. 1 2 3 0.00257506 0.00000497 0.00000000 0.00000488 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 2.77051 2.77049 2.77047 2.77050 2.91719 2.91722 2.91723 2.91720 2.08506 2.08510 2.08502 2.08505 2.08498 2.08504 2.08510 2.08501 1.91969 1.89266 1.91958 1.91965 1.89267 1.91971 1.89003 1.86293 1.86343 1.94616 1.94630 1.95005 1.88989 1.86301 1.86336 1.94618 1.94630 1.95015 1.88981 1.86306 1.86334 1.94623 1.94625 1.95021 1.88994 1.86297 1.86341 1.94607 1.94640 1.95011 1.04354 3.08814 -1.00174 -3.13977 -1.09517 1.09813 -1.03989 1.00471 -3.08517 1.03840 -1.00622 3.08352 -1.04507 -3.08970 1.00004 3.13819 1.09357 -1.09988 -3.14152 -1.09687 1.09666 -1.04163 1.00303 -3.08663 1.04187 3.08652 -1.00314 -1.03828 1.00626 -3.08354 -3.13814 -1.09360 1.09979 1.04516 3.08970 -1.00009 -0.00007 -0.00004 -0.00003 -0.00005 -0.00004 -0.00005 -0.00005 -0.00004 -0.00001 -0.00004 0.00001 -0.00002 0.00002 -0.00001 -0.00003 0.00000 -0.00003 0.00005 -0.00001 -0.00002 0.00005 -0.00004 -0.00004 0.00002 -0.00002 0.00005 0.00002 -0.00004 0.00000 0.00001 -0.00003 0.00005 0.00002 -0.00005 0.00002 -0.00001 -0.00003 0.00004 0.00003 -0.00005 -0.00002 0.00002 -0.00004 0.00006 0.00001 -0.00004 -0.00001 0.00002 0.00003 -0.00003 0.00001 0.00001 -0.00005 -0.00002 -0.00001 0.00005 0.00001 0.00002 0.00002 -0.00002 -0.00001 0.00005 0.00001 0.00002 0.00000 0.00002 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00001 -0.00006 -0.00002 -0.00002 -0.00005 0.00000 0.00000 -0.00003 0.00001 0.00001 -0.00004 -0.00004 -0.00004 -0.00004 0.00007 0.00007 0.00007 0.00007 0.00012 0.00012 0.00013 0.00012 0.00012 0.00012 0.00011 0.00014 -0.00001 -0.00008 0.00009 0.00009 -0.00008 0.00000 0.00010 0.00007 0.00004 -0.00011 -0.00021 0.00013 0.00012 0.00005 0.00005 -0.00017 -0.00014 0.00012 0.00013 0.00006 0.00004 -0.00011 -0.00020 0.00011 0.00011 0.00005 0.00006 -0.00013 -0.00019 0.00012 -0.00072 -0.00064 -0.00071 -0.00067 -0.00059 -0.00066 -0.00067 -0.00059 -0.00066 0.00097 0.00094 0.00103 0.00102 0.00099 0.00108 0.00103 0.00100 0.00108 -0.00023 -0.00014 -0.00024 -0.00024 -0.00015 -0.00024 -0.00029 -0.00020 -0.00029 -0.00072 -0.00067 -0.00075 -0.00071 -0.00066 -0.00074 -0.00076 -0.00071 -0.00079 -0.00007 -0.00004 -0.00001 -0.00005 -0.00028 -0.00030 -0.00031 -0.00028 -0.00029 -0.00037 -0.00026 -0.00030 -0.00021 -0.00029 -0.00032 -0.00029 -0.00016 0.00049 -0.00018 -0.00038 0.00050 -0.00028 -0.00036 0.00018 -0.00045 0.00062 0.00044 -0.00049 -0.00022 0.00022 -0.00048 0.00074 0.00028 -0.00059 -0.00014 -0.00002 -0.00024 0.00048 0.00053 -0.00066 -0.00027 0.00032 -0.00059 0.00072 0.00032 -0.00055 -0.00045 -0.00010 0.00007 -0.00071 -0.00036 -0.00019 -0.00085 -0.00050 -0.00033 0.00288 0.00233 0.00232 0.00262 0.00206 0.00206 0.00288 0.00232 0.00232 0.00120 0.00136 0.00127 0.00107 0.00124 0.00115 0.00127 0.00144 0.00135 -0.00459 -0.00396 -0.00388 -0.00459 -0.00396 -0.00389 -0.00426 -0.00363 -0.00356 -0.00011 -0.00007 -0.00005 -0.00009 -0.00021 -0.00023 -0.00023 -0.00021 -0.00017 -0.00025 -0.00013 -0.00018 -0.00008 -0.00017 -0.00021 -0.00015 -0.00017 0.00041 -0.00009 -0.00030 0.00041 -0.00028 -0.00026 0.00025 -0.00041 0.00051 0.00023 -0.00036 -0.00011 0.00027 -0.00042 0.00057 0.00014 -0.00047 -0.00001 0.00004 -0.00020 0.00037 0.00032 -0.00055 -0.00016 0.00036 -0.00053 0.00059 0.00013 -0.00043 -0.00117 -0.00074 -0.00064 -0.00138 -0.00095 -0.00085 -0.00152 -0.00109 -0.00099 0.00386 0.00327 0.00335 0.00364 0.00305 0.00313 0.00390 0.00331 0.00340 0.00097 0.00122 0.00103 0.00084 0.00109 0.00090 0.00098 0.00124 0.00105 -0.00531 -0.00462 -0.00464 -0.00530 -0.00462 -0.00463 -0.00502 -0.00434 -0.00435 2.77040 2.77042 2.77042 2.77041 2.91698 2.91699 2.91699 2.91699 2.08488 2.08484 2.08489 2.08486 2.08490 2.08487 2.08489 2.08486 1.91952 1.89307 1.91949 1.91935 1.89308 1.91943 1.88977 1.86318 1.86302 1.94667 1.94653 1.94969 1.88979 1.86329 1.86294 1.94675 1.94643 1.94967 1.88979 1.86310 1.86314 1.94660 1.94657 1.94966 1.88978 1.86334 1.86288 1.94666 1.94653 1.94968 1.04237 3.08741 -1.00238 -3.14115 -1.09612 1.09728 -1.04141 1.00362 -3.08617 1.04226 -1.00295 3.08687 -1.04143 -3.08665 1.00318 -3.14109 1.09688 -1.09648 -3.14056 -1.09564 1.09769 -1.04079 1.00412 -3.08573 1.04285 3.08776 -1.00209 -1.04359 1.00164 -3.08817 3.13975 -1.09822 1.09516 1.04014 3.08536 -1.00445 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000031 0.009367 0.002575 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.781719e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 3 4 5 5 5 5 6 6 7 7 8 8 9 9 6 7 8 9 6 7 8 9 10 11 12 13 14 15 16 17 1.4661 1.4661 1.4661 1.4661 1.5437 1.5437 1.5437 1.5437 1.1034 1.1034 1.1033 1.1034 1.1033 1.1034 1.1034 1.1033 -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 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 6 6 6 7 7 8 1 1 1 5 5 10 2 2 2 5 5 12 3 3 3 5 5 14 4 4 4 5 5 16 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 7 8 9 8 9 9 5 10 11 10 11 11 5 12 13 12 13 13 5 14 15 14 15 15 5 16 17 16 17 17 109.9904 108.4415 109.9838 109.988 108.4419 109.9915 108.2907 106.7382 106.7666 111.5068 111.5149 111.7296 108.2829 106.7428 106.7628 111.5081 111.5145 111.7352 108.278 106.7455 106.7616 111.5107 111.5116 111.7387 108.2856 106.7405 106.7653 111.5016 111.5206 111.733 -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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 7 7 7 8 8 8 9 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 1 10 11 1 10 11 1 10 11 2 12 13 2 12 13 2 12 13 3 14 15 3 14 15 3 14 15 4 16 17 4 16 17 4 16 59.7907 176.9375 -57.3953 -179.8955 -62.7487 62.9184 -59.5814 57.5654 -176.7675 59.4962 -57.6522 176.6725 -59.8781 -177.0265 57.2982 -180.1949 62.6567 -63.0186 -179.996 -62.8459 62.8338 -59.6808 57.4694 -176.851 59.6947 176.8448 -57.4755 -59.489 57.6544 -176.6736 180.198 -62.6586 63.0134 59.8834 177.0268 -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 = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.04711279999998 AuxInfo=1/0/N:6,7,8,9,5,1,2,3,4/E:(1,2,3,4)(6,7,8,9)/rA:17FFFFCCCCCHHHHHHHH/rB:;;;;s1s5;s2s5;s3s5;s4s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.362931 0.000000 4.732192 3.350594 0.000000 3.331835 4.732163 3.374072 0.000000 2.369187 2.369263 2.369197 2.369101 0.000000 1.360455 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-0.72510 -0.71563 1.18716 0.28060 0.40094 1.11741 1.75890 0.78402 -1.39230 -0.19095 -0.95108 0.30979 1.02738 -0.04903 -0.19089 0.10634 -0.12952 -0.07103 0.03685 -0.13936 -0.05392 0.04631 0.01648 -0.00338 0.00587 0.02572 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 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 F 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 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 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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.13090 0.86144 1.01690 0.91998 1.31420 1.32037 1.31638 0.43334 0.43671 0.44826 1.13090 0.86144 1.01690 0.91995 1.31839 1.31632 1.31627 0.43557 0.43455 0.44823 1.13090 0.86144 1.01689 0.91992 1.31527 1.31950 1.31626 0.43388 0.43622 0.44821 1.13090 0.86144 1.01690 0.91995 1.31414 1.32062 1.31624 0.43330 0.43681 0.44818 1.17429 0.81398 0.73254 0.48546 0.87938 0.87863 0.86418 0.02716 0.02567 0.03485 1.17434 0.81412 0.75578 0.59767 0.86755 0.87333 0.85767 0.11467 0.11726 0.08747 1.17434 0.81412 0.75582 0.59746 0.87118 0.86988 0.85754 0.11618 0.11594 0.08730 1.17434 0.81412 0.75584 0.59739 0.86863 0.87238 0.85752 0.11530 0.11693 0.08721 1.17434 0.81412 0.75582 0.59751 0.86686 0.87416 0.85754 0.11414 0.11797 0.08733 0.51830 0.26355 0.51823 0.26240 0.51840 0.26352 0.51821 0.26260 0.51831 0.26369 0.51827 0.26269 0.51828 0.26289 0.51833 0.26314 -0.0264 -0.0175 0.0009 0.0316 -60.2648 -59.9645 -43.4129 -0.0010 -0.0014 -0.0024 -5.7174 -5.4171 11.1345 -0.0010 -0.0014 -0.0024 -0.1487 -0.0943 0.0016 0.1243 0.0705 0.0598 0.0279 0.0163 -0.0534 -1.0681 -550.0067 -543.2440 -207.5799 0.1368 -0.0599 -0.1371 -0.1020 0.0289 0.0414 -214.7933 -110.5402 -109.7778 0.0244 0.0178 -0.0011 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.04711279999998 AuxInfo=1/0/N:6,7,8,9,5,1,2,3,4/E:(1,2,3,4)(6,7,8,9)/rA:17FFFFCCCCCHHHHHHHH/rB:;;;;s1s5;s2s5;s3s5;s4s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.449508 0.000000 4.878845 3.453982 0.000000 3.445670 4.878838 3.454410 0.000000 2.439886 2.439771 2.439687 2.439804 0.000000 1.466093 2.898304 3.790671 2.898142 1.543712 0.000000 2.901543 1.466082 2.900100 3.790765 1.543727 2.528933 0.000000 3.790822 2.902273 1.466070 2.902439 1.543729 2.504766 2.528910 0.000000 2.899212 3.790733 2.900309 1.466085 1.543715 2.528822 2.504772 2.528955 0.000000 2.073306 3.920522 4.128439 2.542543 2.202122 1.103365 3.501848 2.785408 2.773183 0.000000 2.073692 2.541532 4.129494 3.921276 2.202240 1.103386 2.772108 2.786959 3.501775 1.826562 0.000000 2.547333 2.073344 3.921415 4.126920 2.202139 2.774023 1.103347 3.501862 2.784660 3.784989 3.090316 0.000000 3.924395 2.073613 2.542886 4.131197 2.202228 3.501789 1.103359 2.771292 2.787791 4.369082 3.782431 1.826587 0.000000 4.129680 2.546776 2.073353 3.924165 2.202157 2.786267 2.772572 1.103326 3.501819 3.187295 2.614143 3.784335 3.086753 0.000000 4.128517 3.924012 2.073583 2.547051 2.202191 2.786192 3.501826 1.103355 2.772709 2.612332 3.189353 4.369079 3.782638 1.826603 0.000000 2.544435 4.126833 3.921599 2.073344 2.202076 2.773818 2.784594 3.501880 1.103385 3.092177 3.784053 2.609711 3.188335 4.369015 3.784461 0.000000 3.922570 4.131219 2.543281 2.073633 2.202279 3.501736 2.787827 2.771460 1.103340 3.783160 4.369178 3.188343 2.616805 3.782739 3.087020 1.826578 0.000000 1.5235749 1.5222969 0.9222279 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= 105 105 105 105 105 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 2485 NPrTT= 12774 LenC2= 2404 LenP2D= 8916. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 4.84D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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= 105 105 105 105 105 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -593.995213730805 -594.016384922413 -0.021171191608 -594.048432055071 -0.032047132658 -594.048947567900 -0.000515512830 -594.050393483864 -0.001445915964 -594.050399128897 -0.000005645033 -594.050400644866 -0.000001515969 -594.050360575001 0.000040069865 -594.050361086249 -0.000000511248 -594.050361076921 0.000000009328 -594.050361097530 -0.000000020609 -594.050361097729 -0.000000000199 -594.050361097800 -0.000000000071 -594.050361097805 -0.000000000005 -594.050361098 14 5.923658872513e+02 -2.457944504088e+03 7.453030549482e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17082890. IVT= 53564 IEndB= 53564 NGot= 939524096 MDV= 923387577 LenX= 923387577 LenY= 923375900 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.03754682e-02 -6.86831025e-03 3.36656750e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 9 9 9 9 6 6 6 6 6 1 1 1 1 1 1 1 1 0.041826620 0.041010020 0.041103970 -0.041400893 0.041461976 -0.041151188 -0.041751569 -0.041202447 0.041170588 0.041958768 -0.040941045 -0.041151343 -0.000152467 -0.000138568 0.000008467 -0.030217427 -0.029884126 -0.033649747 0.030144853 -0.030059848 0.033710905 0.030235843 0.030102243 -0.033803043 -0.030486881 0.029751481 0.033641188 0.002297845 -0.008326553 -0.004344357 -0.008417323 0.002456404 -0.004028179 0.008402061 0.002417752 0.004351711 -0.002385657 -0.008362397 0.004127406 -0.002317165 0.008295587 -0.004356806 0.008388099 -0.002439239 -0.004098655 0.002277065 0.008376146 0.004290438 -0.008401772 -0.002517388 0.004178645 0.041958768 0.025460071 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -594.076698959613 -594.076761521129 -0.000062561516 -594.076760639995 0.000000881134 -594.076762644840 -0.000002004846 -594.076762688926 -0.000000044085 -594.076762701954 -0.000000013028 -594.076762702140 -0.000000000186 -594.076762702193 -0.000000000052 -594.076762702191 0.000000000002 -594.076762702 9 5.913885823334e+02 -2.431283262704e+03 7.327713912051e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17081406. IVT= 53564 IEndB= 53564 NGot= 939524096 MDV= 923387577 LenX= 923387577 LenY= 923375900 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= 5671 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 O O O O O O O O O O O O O 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 -24.263609 -24.263552 -24.263516 -24.263459 -9.992654 -9.992614 -9.992582 -9.992539 -9.961429 -1.085568 -1.081258 -1.081250 -1.078540 -0.788939 -0.664136 -0.641209 -0.641199 -0.530106 -0.484105 -0.484104 -0.461395 -0.453035 -0.441367 -0.424156 -0.424154 -0.407220 -0.392168 -0.385478 -0.385453 -0.332715 -0.308717 -0.307625 -0.307608 -0.303971 -0.294695 -0.294691 -0.293270 -0.032253 -0.005167 0.043362 0.043411 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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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 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 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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.13100 0.86140 1.01994 0.93599 1.30695 1.30647 1.29504 0.45900 0.45882 0.46577 1.13100 0.86140 1.01994 0.93598 1.30690 1.30644 1.29514 0.45900 0.45878 0.46582 1.13100 0.86140 1.01993 0.93597 1.30737 1.30590 1.29522 0.45916 0.45858 0.46586 1.13100 0.86140 1.01994 0.93598 1.30489 1.30846 1.29512 0.45817 0.45962 0.46581 1.17432 0.81401 0.73469 0.48628 0.87250 0.87246 0.86273 0.02274 0.02266 0.04024 1.17450 0.81408 0.75551 0.63895 0.85358 0.85252 0.83020 0.11565 0.11514 0.09064 1.17450 0.81408 0.75553 0.63891 0.85300 0.85300 0.83032 0.11537 0.11550 0.09060 1.17450 0.81408 0.75554 0.63889 0.85399 0.85192 0.83041 0.11592 0.11499 0.09058 1.17450 0.81408 0.75552 0.63893 0.85094 0.85508 0.83030 0.11451 0.11632 0.09062 0.51116 0.26043 0.51114 0.26037 0.51119 0.26050 0.51116 0.26033 0.51119 0.26041 0.51118 0.26043 0.51116 0.26047 0.51117 0.26034 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 F F F F C C C C C H H H H H H H H -0.240371 -0.240383 -0.240386 -0.240377 0.097368 -0.240777 -0.240811 -0.240831 -0.240799 0.228410 0.228490 0.228314 0.228513 0.228392 0.228391 0.228367 0.228490 0.00000 -5.14940752e-03 -3.11125121e-03 -5.98452901e-07 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0131 -0.0079 0.0000 0.0153 -61.7014 -61.6785 -42.5357 -0.0001 -0.0046 -0.0059 -6.3962 -6.3733 12.7695 -0.0001 -0.0046 -0.0059 0.1055 0.0786 -0.0015 0.1181 0.0743 0.0096 0.0516 0.0343 -0.0111 -1.1944 -579.6532 -579.0815 -202.7029 0.3474 -0.0888 -0.3503 -0.1278 -0.0177 -0.0190 -230.5457 -112.5579 -112.4888 -0.0268 -0.0219 -0.0005 0 -594.0767627 5.536E-9 4.668E-5 -4.755425,-4.7383833,9.4938083,-0.0000896,-0.00345,-0.0043555 C01 [X(C5H8F4)] -0.0051494 -0.0031113 -0.0000006 @ -0.000075474 -0.000012994 -0.000027342 -0.000015548 -0.000062031 0.000026834 0.000015849 0.000001628 -0.000026202 -0.000083461 -0.000023289 0.000027445 -0.000004645 0.000000208 -0.000000207 0.000044545 -0.000019172 0.000088224 0.000050661 0.000014979 -0.000126880 0.000029487 0.000043525 0.000146659 0.000061294 0.000072058 -0.000107927 -0.000015494 0.000030698 -0.000024515 0.000045837 -0.000010292 0.000019801 -0.000023239 0.000002667 0.000035392 0.000009985 0.000035708 0.000013647 -0.000002447 -0.000015635 -0.000057499 -0.000034958 -0.000002425 -0.000018243 -0.000020979 -0.000048984 0.000012311 0.000018588 -0.000006649 0.000018504 136.04711279999998 AuxInfo=1/0/N:6,7,8,9,5,1,2,3,4/E:(1,2,3,4)(6,7,8,9)/rA:17FFFFCCCCCHHHHHHHH/rB:;;;;s1s5;s2s5;s3s5;s4s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000136169 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C5H8F4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 136.04711279999998 0 1 AuxInfo=1/0/N:6,7,8,9,5,1,2,3,4/E:(1,2,3,4)(6,7,8,9)/rA:17FFFFCCCCCHHHHHHHH/rB:;;;;s1s5;s2s5;s3s5;s4s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11705.inp" -scrdir="/scratch/" chk=000136169-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 000136169 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 19 19 19 19 12 12 12 12 12 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 1 0 0 0 0 0 1 1 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 (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| 0.000148 0.000047 0.006498 0.002568 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.930193e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 513.0464860796 106 248 106 37 37 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.04711279999998 AuxInfo=1/0/N:6,7,8,9,5,1,2,3,4/E:(1,2,3,4)(6,7,8,9)/rA:17FFFFCCCCCHHHHHHHH/rB:;;;;s1s5;s2s5;s3s5;s4s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.449508 0.000000 4.878846 3.453983 0.000000 3.445670 4.878839 3.454411 0.000000 2.439887 2.439771 2.439687 2.439805 0.000000 1.466093 2.898303 3.790671 2.898143 1.543712 0.000000 2.901544 1.466082 2.900100 3.790765 1.543727 2.528933 0.000000 3.790823 2.902273 1.466070 2.902441 1.543729 2.504766 2.528910 0.000000 2.899212 3.790734 2.900310 1.466085 1.543715 2.528822 2.504772 2.528956 0.000000 2.073306 3.920522 4.128439 2.542544 2.202123 1.103365 3.501848 2.785409 2.773183 0.000000 2.073691 2.541532 4.129494 3.921276 2.202240 1.103385 2.772109 2.786959 3.501775 1.826562 0.000000 2.547333 2.073344 3.921415 4.126920 2.202139 2.774023 1.103348 3.501862 2.784660 3.784989 3.090316 0.000000 3.924395 2.073613 2.542886 4.131197 2.202228 3.501789 1.103359 2.771292 2.787792 4.369082 3.782432 1.826587 0.000000 4.129680 2.546776 2.073353 3.924166 2.202157 2.786266 2.772572 1.103326 3.501820 3.187295 2.614143 3.784334 3.086754 0.000000 4.128517 3.924012 2.073583 2.547052 2.202190 2.786192 3.501825 1.103354 2.772710 2.612332 3.189352 4.369079 3.782637 1.826603 0.000000 2.544435 4.126834 3.921599 2.073344 2.202076 2.773819 2.784594 3.501880 1.103385 3.092177 3.784053 2.609711 3.188335 4.369015 3.784461 0.000000 3.922569 4.131219 2.543281 2.073633 2.202279 3.501735 2.787826 2.771460 1.103339 3.783160 4.369177 3.188343 2.616804 3.782739 3.087019 1.826577 0.000000 C5H8F4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.04711279999998 AuxInfo=1/0/N:6,7,8,9,5,1,2,3,4/E:(1,2,3,4)(6,7,8,9)/rA:17FFFFCCCCCHHHHHHHH/rB:;;;;s1s5;s2s5;s3s5;s4s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;; 1.5235746 1.5222966 0.9222277 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= 2485 NPrTT= 12774 LenC2= 2404 LenP2D= 8916. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 4.84D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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= 105 105 105 105 105 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -594.027066401520 -594.041778447949 -0.014712046429 -594.072751533561 -0.030973085612 -594.074971025752 -0.002219492191 -594.077105695973 -0.002134670221 -594.077113812228 -0.000008116254 -594.077115444593 -0.000001632365 -594.076761909858 0.000353534735 -594.076762803143 -0.000000893285 -594.076762789448 0.000000013695 -594.076762824824 -0.000000035376 -594.076762826501 -0.000000001677 -594.076762826788 -0.000000000287 -594.076762826795 -0.000000000007 -594.076762827 14 5.913885808659e+02 -2.431283172381e+03 7.327713426090e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=17081582. IVT= 53740 IEndB= 53740 NGot= 402653184 MDV= 386516489 LenX= 386516489 LenY= 386504812 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= 5671 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 402652904 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=17075617. 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 4.73D-15 1.85D-09 XBig12= 4.39D+01 2.35D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 4.73D-15 1.85D-09 XBig12= 8.56D+00 6.49D-01. 51 vectors produced by pass 2 Test12= 4.73D-15 1.85D-09 XBig12= 3.12D-02 4.11D-02. 51 vectors produced by pass 3 Test12= 4.73D-15 1.85D-09 XBig12= 3.27D-05 1.34D-03. 34 vectors produced by pass 4 Test12= 4.73D-15 1.85D-09 XBig12= 2.55D-09 1.20D-05. 4 vectors produced by pass 5 Test12= 4.73D-15 1.85D-09 XBig12= 4.31D-14 3.34D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 242 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 53.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 53.643 0.000 53.632 -0.003 -0.005 52.451 83.295 0.000 83.267 -0.010 -0.017 81.179 (Enter /mnt/data/applications/G09/g09/l716.exe) PT334.100S 2017-07-10T21:14:42.000+02:00 -24.26361 -24.26355 -24.26352 -24.26346 -9.99265 -9.99261 -9.99258 -9.99254 -9.96143 -1.08557 -1.08126 -1.08125 -1.07854 -0.78894 -0.66414 -0.64121 -0.64120 -0.53011 -0.48410 -0.48410 -0.46139 -0.45303 -0.44137 -0.42416 -0.42415 -0.40722 -0.39217 -0.38548 -0.38545 -0.33271 -0.30872 -0.30762 -0.30761 -0.30397 -0.29469 -0.29469 -0.29327 -0.03225 -0.00517 0.04336 0.04341 0.09966 0.09966 0.10266 0.11707 0.13540 0.15469 0.15474 0.15869 0.16003 0.18189 0.18199 0.20989 0.23502 0.28994 0.29000 0.29048 0.30468 0.32874 0.32877 0.35119 0.37622 0.40798 0.40803 0.41982 0.48639 0.48652 0.50010 0.59392 0.74138 0.82583 0.82895 0.82908 0.84286 0.85657 0.92895 0.92905 0.95816 0.95827 1.00054 1.02826 1.05787 1.06018 1.06028 1.09713 1.13049 1.14913 1.14967 1.16114 1.17854 1.18700 1.19814 1.19833 1.84277 1.84328 1.86406 1.88035 22.35972 22.52941 22.53567 22.53574 22.61205 52.92126 52.93266 52.94202 52.94216 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 F F F F C C C C C H H H H H H H H -0.240371 -0.240383 -0.240387 -0.240377 0.097366 -0.240779 -0.240811 -0.240828 -0.240798 0.228410 0.228491 0.228313 0.228514 0.228391 0.228391 0.228368 0.228490 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 F F F F C C C C C -0.240371 -0.240383 -0.240387 -0.240377 0.097366 0.216122 0.216016 0.215954 0.216059 0.00000 -5.16471936e-03 -3.08875876e-03 1.71433308e-06 5.36429911e+01 -1.90015325e-05 5.36319641e+01 -3.16904575e-03 -5.21449813e-03 5.24514877e+01 -0.0010 -0.0010 -0.0003 21.8233 30.4788 30.6089 69.8632 103.5332 103.5837 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 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 69.8629 103.5067 103.5561 137.3087 147.3892 243.7277 261.3011 261.3637 308.3170 368.4441 383.1673 572.6849 572.8651 803.6228 898.5016 898.5338 927.1102 927.1748 930.3964 968.6123 976.3308 1044.4193 1144.0244 1144.0998 1190.9294 1209.7007 1221.2301 1271.0336 1271.0427 1374.1419 1374.1504 1381.4756 1395.1162 1457.8647 1457.8847 1465.9282 1468.9569 3033.9220 3033.9248 3038.3514 3039.4455 3109.1151 3111.9990 3114.8379 3114.8494 9.2790 7.4517 7.4579 11.0760 2.2599 6.8416 3.1836 3.1813 1.9539 10.2840 7.0968 3.0427 3.0435 4.1558 3.1568 3.1574 4.3012 4.2962 1.3639 8.1949 7.5197 1.6113 1.6427 1.6423 1.0591 1.0265 7.7705 1.3398 1.3397 1.3774 1.3772 1.2493 1.2253 1.0754 1.0753 1.0812 1.0777 1.0546 1.0546 1.0550 1.0566 1.1102 1.1133 1.1118 1.1118 0.0267 0.0470 0.0471 0.1230 0.0289 0.2395 0.1281 0.1280 0.1094 0.8225 0.6139 0.5880 0.5885 1.5813 1.5015 1.5019 2.1782 2.1760 0.6956 4.5299 4.2233 1.0356 1.2667 1.2666 0.8850 0.8850 6.8280 1.2752 1.2752 1.5324 1.5323 1.4047 1.4051 1.3466 1.3466 1.3689 1.3702 5.7194 5.7194 5.7383 5.7509 6.3233 6.3522 6.3553 6.3554 0.0000 10.0520 10.0535 0.0001 0.0005 23.2934 22.2010 22.2438 0.0015 0.0000 1.3718 12.5053 12.5333 0.0000 0.4038 0.4161 113.5972 113.7693 0.0089 44.6564 0.0012 0.0000 7.5257 7.5367 0.0001 0.0003 7.0549 0.3530 0.3517 2.1319 2.1247 13.6070 0.0001 2.8558 2.8592 0.0000 24.8939 0.0146 0.0333 105.0913 0.0005 0.0093 0.0389 20.3615 20.3271 9 9 9 9 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.24 0.24 0.00 0.24 0.24 0.00 0.24 -0.24 0.00 -0.24 -0.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.18 -0.01 0.19 0.01 -0.17 -0.19 -0.01 -0.17 0.19 -0.17 0.00 -0.19 -0.17 0.01 0.19 -0.01 0.17 -0.19 0.17 0.01 -0.19 0.01 0.17 0.19 0.09 -0.25 0.00 0.13 0.26 0.00 0.09 -0.25 0.00 0.13 0.26 0.00 -0.13 -0.01 0.00 -0.12 -0.03 0.00 -0.11 0.01 0.00 -0.12 -0.03 0.00 -0.11 0.01 0.00 -0.26 -0.05 -0.14 -0.09 0.12 0.14 -0.09 -0.16 0.16 -0.28 0.04 -0.17 -0.26 -0.05 0.14 -0.09 0.12 -0.14 -0.28 0.04 0.17 -0.09 -0.16 -0.16 0.26 -0.13 0.00 -0.25 -0.09 0.00 0.27 -0.13 0.00 -0.25 -0.09 0.00 -0.01 0.13 0.00 0.01 0.11 0.00 -0.03 0.12 0.00 0.01 0.11 0.00 -0.03 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