Gaussian 09 GINC-KIMIK2080 CBGUSER 000074435 EM64L-G09RevD.01 6-Jun-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 203.0883159999999 0 1 AuxInfo=1/0/N:14,13,7,6,8,9,11,10,12,1,2,4,3,5/E:(5,6)(7,8)(10,11)(12,13)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:19FFFFFC3CC3C3C3C3C3C3C3HHHHH/rB:;;;;;s6;s1s6;s2s6;s3s9;s4s8;s5s10s11;s7;s13;s7;s7;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2494.inp" -scrdir="/scratch/" chk=000074435.chk nprocshared=4 mem=3GB #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 000074435 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 19 19 19 19 19 12 12 12 12 12 12 12 12 12 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 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 1 1 1 1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 5 6 6 6 7 7 7 8 9 10 11 13 13 14 14 8 9 10 11 12 7 8 9 13 15 16 11 10 12 12 14 17 18 19 1.3403 1.3405 1.3394 1.3396 1.3394 1.4916 1.3947 1.3949 1.5068 1.0977 1.0981 1.3949 1.3949 1.3948 1.3948 1.3378 1.0874 1.0845 1.0843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 6 6 6 13 13 15 1 1 6 2 2 6 3 3 9 4 4 8 5 5 10 7 7 14 13 13 18 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 8 9 9 13 15 16 15 16 16 6 11 11 6 10 10 9 12 12 8 12 12 10 11 11 14 17 17 18 19 19 120.0574 119.9353 120.0072 113.0406 109.9375 109.6225 108.3944 110.7117 104.8026 120.4416 119.566 119.9924 120.4424 119.5654 119.9922 120.0149 119.9808 120.0043 120.0198 119.9717 120.0086 119.9934 120.0113 119.9953 124.1994 117.3342 118.4588 120.4403 121.5019 118.0577 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 9 9 9 7 7 9 9 7 7 8 8 6 6 15 15 16 16 1 1 6 6 2 2 6 6 3 3 9 9 4 4 8 8 7 7 17 17 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 7 7 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 13 13 11 11 11 11 10 10 10 10 12 12 12 12 12 12 12 12 14 14 14 14 13 15 16 13 15 16 1 11 1 11 2 10 2 10 14 17 14 17 14 17 4 12 4 12 3 12 3 12 5 11 5 11 5 10 5 10 18 19 18 19 89.9942 -148.7373 -34.0377 -89.965 31.3035 146.0031 -0.0118 -179.9657 179.9473 -0.0066 -0.0802 179.9657 179.9606 0.0065 -117.5648 63.4519 120.2983 -58.6849 5.868 -173.1153 0.0979 -179.9486 -179.9478 0.0056 0.1339 -179.96 -179.9116 -0.0056 -0.0973 179.9107 179.9966 0.0046 -0.0431 179.9488 -179.9966 -0.0047 -179.5031 0.599 -0.5305 179.5716 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 99 114 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 19 19 19 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= 4465 NPrTT= 23745 LenC2= 4074 LenP2D= 14272. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.59D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00062 0.00666 0.01609 0.01638 0.02150 0.02156 0.02156 0.02157 0.02158 0.02160 0.02178 0.02288 0.02946 0.02975 0.05154 0.06415 0.09961 0.13217 0.15704 0.15988 0.16001 0.18413 0.22036 0.22939 0.24716 0.24945 0.24998 0.25000 0.25000 0.25005 0.25079 0.25157 0.31829 0.32908 0.33887 0.34326 0.35256 0.35473 0.36185 0.42332 0.42606 0.43379 0.45940 0.46491 0.46522 0.47203 0.52327 0.57130 0.57304 0.57342 0.60993 RFO step: Lambda=-2.56753741D-08. 1 2 3 0.00251321 0.00000266 0.00000000 0.00000180 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 D37 D38 D39 D40 2.63931 2.64298 2.62372 2.62371 2.62115 2.87740 2.66517 2.66626 2.88134 2.09112 2.08305 2.66232 2.65990 2.66194 2.66102 2.55991 2.07739 2.07045 2.07287 2.13161 2.12160 2.02959 1.94770 1.89579 1.91051 1.90869 1.91623 1.88369 2.08346 2.06118 2.13853 2.07510 2.06532 2.14275 2.10775 2.09376 2.08167 2.10572 2.09224 2.08522 2.09722 2.09738 2.08859 2.16766 2.02277 2.09271 2.11731 2.12753 2.03834 1.75920 -2.41848 -0.36564 -1.35193 0.75357 2.80641 0.02974 -3.11635 -3.14080 -0.00371 -0.03059 3.11838 3.13977 0.00556 -2.09387 1.05830 2.09137 -1.03964 0.02766 -3.10335 -0.00157 3.13973 -3.13872 0.00258 0.00376 -3.14047 3.13801 -0.00622 0.00052 -3.13946 -3.13846 0.00475 -0.00169 3.13829 3.14019 -0.00302 -3.12716 0.01485 0.00345 -3.13773 0.00000 0.00001 0.00003 0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00004 0.00005 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00003 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00004 0.00004 0.00004 0.00004 -0.00002 0.00002 -0.00004 0.00004 -0.00001 0.00003 -0.00002 0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00001 0.00008 -0.00009 0.00001 0.00007 -0.00003 -0.00002 -0.00002 0.00001 -0.00002 0.00006 -0.00003 -0.00002 -0.00004 0.00005 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00006 0.00006 -0.00001 -0.00001 0.00004 -0.00004 0.00345 0.00345 0.00340 0.00342 0.00342 0.00337 -0.00016 -0.00005 -0.00014 -0.00003 0.00011 0.00008 0.00009 0.00006 -0.00027 -0.00021 -0.00026 -0.00021 -0.00024 -0.00018 0.00007 0.00010 -0.00004 -0.00001 0.00000 -0.00008 0.00003 -0.00005 -0.00004 -0.00007 0.00004 0.00001 0.00002 0.00005 -0.00001 0.00002 0.00007 -0.00002 0.00001 -0.00008 0.00000 0.00002 0.00006 0.00004 -0.00001 0.00004 0.00002 0.00001 0.00005 0.00001 0.00001 -0.00003 0.00000 -0.00003 -0.00001 -0.00003 -0.00005 -0.00002 -0.00002 -0.00016 0.00019 -0.00003 0.00010 -0.00004 -0.00010 0.00007 0.00007 -0.00011 -0.00002 -0.00001 0.00003 0.00011 -0.00008 -0.00003 -0.00006 -0.00001 0.00007 -0.00003 0.00002 0.00001 0.00002 0.00003 -0.00004 -0.00004 -0.00015 0.00018 0.00008 -0.00015 0.00008 0.00048 0.00060 0.00039 0.00014 0.00026 0.00005 -0.00015 -0.00026 0.00018 0.00007 0.00032 0.00019 0.00000 -0.00013 0.00050 0.00066 0.00044 0.00060 0.00049 0.00065 -0.00017 -0.00013 -0.00006 -0.00002 -0.00009 0.00001 0.00003 0.00013 0.00007 0.00002 -0.00003 -0.00008 0.00001 0.00007 -0.00003 0.00003 0.00017 0.00001 0.00000 -0.00016 -0.00001 0.00000 0.00010 0.00008 0.00003 0.00008 0.00000 0.00003 0.00001 0.00006 -0.00001 0.00000 -0.00002 -0.00001 -0.00004 -0.00002 -0.00005 -0.00001 -0.00001 -0.00008 0.00010 -0.00002 0.00017 -0.00007 -0.00011 0.00005 0.00008 -0.00013 0.00003 -0.00004 0.00001 0.00007 -0.00003 -0.00004 -0.00004 -0.00002 0.00007 -0.00005 0.00002 0.00003 0.00001 0.00004 -0.00005 -0.00009 -0.00008 0.00018 0.00007 -0.00011 0.00004 0.00393 0.00405 0.00379 0.00356 0.00368 0.00342 -0.00031 -0.00031 0.00004 0.00004 0.00043 0.00028 0.00008 -0.00007 0.00023 0.00045 0.00017 0.00039 0.00026 0.00047 -0.00010 -0.00003 -0.00010 -0.00003 -0.00009 -0.00007 0.00006 0.00008 0.00004 -0.00005 0.00002 -0.00007 0.00003 0.00011 -0.00004 0.00004 0.00023 -0.00002 0.00001 -0.00024 2.63930 2.64298 2.62382 2.62380 2.62118 2.87748 2.66517 2.66629 2.88135 2.09117 2.08304 2.66232 2.65988 2.66192 2.66098 2.55989 2.07733 2.07044 2.07286 2.13154 2.12171 2.02958 1.94787 1.89573 1.91040 1.90874 1.91630 1.88356 2.08350 2.06114 2.13854 2.07517 2.06528 2.14271 2.10771 2.09374 2.08174 2.10567 2.09227 2.08525 2.09722 2.09742 2.08854 2.16757 2.02269 2.09288 2.11738 2.12742 2.03838 1.76312 -2.41443 -0.36185 -1.34838 0.75726 2.80984 0.02943 -3.11666 -3.14076 -0.00366 -0.03017 3.11866 3.13985 0.00549 -2.09364 1.05875 2.09154 -1.03925 0.02792 -3.10288 -0.00167 3.13970 -3.13882 0.00255 0.00368 -3.14054 3.13808 -0.00614 0.00056 -3.13950 -3.13844 0.00469 -0.00166 3.13840 3.14016 -0.00297 -3.12693 0.01483 0.00345 -3.13797 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000012 0.008107 0.002513 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.392847e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 3 4 5 6 6 6 7 7 7 8 9 10 11 13 13 14 14 8 9 10 11 12 7 8 9 13 15 16 11 10 12 12 14 17 18 19 1.3967 1.3986 1.3884 1.3884 1.3871 1.5227 1.4103 1.4109 1.5247 1.1066 1.1023 1.4088 1.4076 1.4086 1.4082 1.3546 1.0993 1.0956 1.0969 -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 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 7 7 8 6 6 6 13 13 15 1 1 6 2 2 6 3 3 9 4 4 8 5 5 10 7 7 14 13 13 18 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 8 9 9 13 15 16 15 16 16 6 11 11 6 10 10 9 12 12 8 12 12 10 11 11 14 17 17 18 19 19 122.1325 121.5589 116.2872 111.5951 108.6209 109.4644 109.3598 109.7916 107.9277 119.3736 118.0971 122.5289 118.8944 118.334 122.7703 120.7652 119.9638 119.2708 120.6489 119.8768 119.4744 120.1616 120.1708 119.6675 124.1978 115.8962 119.9032 121.3129 121.8987 116.7884 -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 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 8 8 8 9 9 9 7 7 9 9 7 7 8 8 6 6 15 15 16 16 1 1 6 6 2 2 6 6 3 3 9 9 4 4 8 8 7 7 17 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 7 7 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 13 13 11 11 11 11 10 10 10 10 12 12 12 12 12 12 12 12 14 14 14 13 15 16 13 15 16 1 11 1 11 2 10 2 10 14 17 14 17 14 17 4 12 4 12 3 12 3 12 5 11 5 11 5 10 5 10 18 19 18 100.7947 -138.5688 -20.9496 -77.4601 43.1765 160.7956 1.7039 -178.5538 -179.9547 -0.2125 -1.7528 178.6701 179.8955 0.3185 -119.9701 60.6363 119.8265 -59.5672 1.5849 -177.8087 -0.09 179.8931 -179.8354 0.1478 0.2157 -179.9356 179.795 -0.3562 0.0298 -179.8776 -179.8202 0.2724 -0.0969 179.8105 179.9199 -0.1728 -179.1733 0.8507 0.1974 -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 0 203.0883159999999 AuxInfo=1/0/N:14,13,7,6,8,9,11,10,12,1,2,4,3,5/E:(5,6)(7,8)(10,11)(12,13)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:19FFFFFC3CC3C3C3C3C3C3C3HHHHH/rB:;;;;;s6;s1s6;s2s6;s3s9;s4s8;s5s10s11;s7;s13;s7;s7;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.747755 0.000000 5.469394 2.726321 0.000000 2.726404 5.469666 4.735442 0.000000 4.731673 4.731586 2.733684 2.734020 0.000000 2.373979 2.374324 3.638265 3.638276 4.129101 0.000000 2.824120 2.821751 4.867737 4.869310 5.620680 1.491580 0.000000 1.340267 3.642480 4.129159 2.368535 3.638266 1.394725 2.500804 0.000000 3.642331 1.340456 2.368338 4.129241 3.638070 1.394923 2.499439 2.415995 0.000000 4.129957 2.363831 1.339442 3.637935 2.367976 2.415951 3.781451 2.789718 1.394887 0.000000 2.363652 4.130039 3.637839 1.339631 2.368245 2.415759 3.782293 1.394859 2.789610 2.415797 0.000000 3.635553 3.635653 2.367823 2.367932 1.339446 2.789655 4.281234 2.416042 2.415959 1.394762 1.394826 0.000000 3.471234 3.468708 5.564949 5.567876 6.362838 2.500891 1.506781 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1.71805 -1.74627 -0.14771 0.00602 -0.09613 -0.01433 0.13781 -0.03691 -0.01917 0.00560 0.03404 -0.03993 -0.01830 -0.03521 0.07030 0.00446 0.00000 0.00133 0.00808 0.00512 -0.01075 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 F 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 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0.86133 1.02706 0.90743 1.38856 1.15283 1.39803 0.45618 0.32486 0.48525 1.13095 0.86131 1.02793 0.91076 1.31450 1.22429 1.39697 0.41566 0.37038 0.48429 1.13095 0.86131 1.02801 0.91066 1.38954 1.14518 1.40080 0.45536 0.32872 0.48645 1.13095 0.86131 1.02844 0.91145 1.11540 1.42937 1.38955 0.31252 0.47337 0.47917 1.17425 0.81400 0.74989 0.37200 0.92066 0.90133 0.82178 -0.08174 -0.16876 0.24733 1.17415 0.81419 0.72235 0.71984 0.85408 0.96571 0.90600 0.07628 0.23532 0.13722 1.17427 0.81396 0.76926 0.26585 0.86051 0.82012 0.89034 0.07857 0.03650 0.18219 1.17427 0.81397 0.76846 0.27094 0.92171 0.75535 0.89536 0.08164 0.04073 0.18666 1.17425 0.81403 0.76954 0.26626 0.87086 0.80387 0.90720 0.07499 0.03674 0.20130 1.17425 0.81403 0.76982 0.26731 0.92751 0.74490 0.90954 0.07134 0.03284 0.20409 1.17424 0.81407 0.76800 0.26916 0.72538 0.95604 0.90149 0.02656 0.08435 0.19753 1.17446 0.81413 0.76250 0.42854 0.84581 0.88568 0.85449 0.09632 0.11745 0.05845 1.17444 0.81425 0.75823 0.57250 0.85506 0.87454 0.89530 0.18301 0.18760 0.25360 0.51060 0.24048 0.51162 0.24971 0.51966 0.23771 0.51706 0.25646 0.51740 0.25444 -2.3002 0.3452 -0.4583 2.3707 -80.0887 -86.0975 -73.9139 -0.0125 -1.5816 0.6438 -0.0553 -6.0641 6.1195 -0.0125 -1.5816 0.6438 4.6268 -0.4996 -0.2434 2.4394 -6.6804 1.4082 6.5219 1.4336 0.1769 -2.0863 -2158.0766 -1032.7359 -170.9172 41.5622 -37.6788 -2.8675 1.6583 9.4851 3.2028 -526.2457 -347.0623 -183.6590 5.9835 2.6685 -5.9257 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 203.0883159999999 AuxInfo=1/0/N:14,13,7,6,8,9,11,10,12,1,2,4,3,5/E:(5,6)(7,8)(10,11)(12,13)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:19FFFFFC3CC3C3C3C3C3C3C3HHHHH/rB:;;;;;s6;s1s6;s2s6;s3s9;s4s8;s5s10s11;s7;s13;s7;s7;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.840867 0.000000 5.583354 2.781820 0.000000 2.774651 5.580702 4.842202 0.000000 4.828832 4.832668 2.798997 2.796878 0.000000 2.423241 2.419466 3.736883 3.734554 4.247363 0.000000 2.906419 2.884826 4.990191 4.996947 5.769714 1.522654 0.000000 1.396660 3.680541 4.186974 2.430389 3.703390 1.410347 2.567479 0.000000 3.682496 1.398607 2.430684 4.182237 3.700794 1.410923 2.560852 2.396312 0.000000 4.194944 2.409561 1.388414 3.703743 2.423128 2.474231 3.869593 2.798577 1.407560 0.000000 2.406013 4.192294 3.704350 1.388409 2.422820 2.471997 3.873358 1.408838 2.793840 2.435312 0.000000 3.695445 3.697139 2.421896 2.420408 1.387051 2.860313 4.382698 2.433098 2.429887 1.408635 1.408152 0.000000 3.736627 3.320529 5.527137 5.780726 6.466007 2.520367 1.524739 3.478774 3.268086 4.536611 4.692059 5.124716 0.000000 4.071740 4.669941 6.762926 6.357915 7.423933 3.598242 2.545921 4.224368 4.524828 5.713070 5.473269 6.113767 1.354647 0.000000 3.816386 2.627647 5.050013 5.753645 6.219875 2.149182 1.106571 3.361627 2.746183 4.116457 4.556760 4.857240 2.160547 3.247619 0.000000 2.472915 3.926081 5.841171 4.975535 6.233758 2.156876 1.102301 2.675491 3.434241 4.617457 4.075154 4.870571 2.162887 2.660830 1.786198 0.000000 4.522554 2.853453 5.103795 6.188411 6.417639 2.861794 2.235485 3.978685 3.124726 4.337181 4.996317 5.142177 1.099305 2.127992 2.578149 3.123929 0.000000 5.016472 5.277305 7.335372 7.143539 8.091263 4.495403 3.544214 5.125838 5.257981 6.390037 6.278837 6.835343 2.139669 1.095633 4.165073 3.753663 2.472163 0.000000 3.768189 5.373109 7.382831 6.304334 7.747123 3.905414 2.810728 4.274002 5.057043 6.215956 5.586074 6.436924 2.146784 1.096916 3.564538 2.467433 3.116437 1.867337 0.000000 0.8824357 0.5260837 0.3516705 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= 147 147 147 147 147 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 4465 NPrTT= 23745 LenC2= 4066 LenP2D= 14160. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.69D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 145 145 145 145 145 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -844.064331630776 -844.091362836413 -0.027031205637 -844.182611104209 -0.091248267796 -844.188533227903 -0.005922123694 -844.194793063381 -0.006259835478 -844.195308470935 -0.000515407553 -844.195369533243 -0.000061062308 -844.195371773191 -0.000002239949 -844.195412272058 -0.000040498866 -844.195412207081 0.000000064977 -844.195412473088 -0.000000266007 -844.195412505003 -0.000000031915 -844.195412511390 -0.000000006387 -844.195412511671 -0.000000000281 -844.195412511699 -0.000000000028 -844.195412511708 -0.000000000009 -844.195412512 16 8.414640901215e+02 -3.811800981658e+03 1.215729081431e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942763. IVT= 87888 IEndB= 87888 NGot= 402653184 MDV= 338431822 LenX= 338431822 LenY= 338408881 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.04975519e-01 1.35818971e-01 -1.80312996e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 9 9 9 9 9 6 6 6 6 6 6 6 6 6 1 1 1 1 1 -0.024538655 -0.033137010 -0.005666562 -0.015429828 0.039733341 -0.003282174 0.027070913 0.032941934 0.005769869 0.017097050 -0.038859494 0.003421067 0.039561683 -0.005641884 0.008368146 -0.011283872 0.003779421 -0.004039436 -0.013156406 0.003198539 -0.010844200 0.023556038 0.030024807 0.006052545 0.015814265 -0.037417148 0.004312951 -0.015231672 -0.015572257 -0.003385394 -0.010496127 0.019199956 -0.002120387 -0.025147574 0.003669564 -0.005232846 0.005297294 0.004440999 -0.001194700 -0.008218842 -0.006481267 0.003423875 0.001665616 0.006412809 -0.002001329 -0.002782617 -0.005210536 0.000914374 0.004461162 0.006839108 0.003604629 -0.005547395 -0.000935284 0.005622532 -0.002691033 -0.006985596 -0.003722960 0.039733341 0.016016612 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -844.209387460104 -844.209580199252 -0.000192739147 -844.209578145708 0.000002053544 -844.209581069365 -0.000002923657 -844.209575603312 0.000005466053 -844.209575625521 -0.000000022209 -844.209575711688 -0.000000086167 -844.209575763183 -0.000000051495 -844.209575769501 -0.000000006317 -844.209575769667 -0.000000000167 -844.209575769672 -0.000000000005 -844.209575769682 -0.000000000010 -844.209575770 12 8.404730236196e+02 -3.775669408679e+03 1.198318204661e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942763. IVT= 87888 IEndB= 87888 NGot= 402653184 MDV= 338431822 LenX= 338431822 LenY= 338408881 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -24.322849 -24.320965 -24.320266 -24.318838 -24.317263 -10.046664 -10.043517 -10.043092 -10.040178 -10.039971 -9.978634 -9.940402 -9.928282 -9.911187 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-0.10432 0.76482 -0.51082 -0.16525 -0.37182 -0.21924 -0.27110 0.24688 -0.20088 -0.70406 2.78845 -0.17724 2.05279 -1.03795 -0.10410 0.01484 -0.07359 -0.02425 -0.13089 -0.03630 -0.02412 0.00661 0.02645 0.03665 0.00696 -0.04338 0.06543 -0.01594 0.00096 0.00250 0.00500 0.00419 0.00889 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 F 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 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 F 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13100 0.86129 1.02917 0.91649 1.32388 1.20271 1.38671 0.44058 0.37615 0.48831 1.13100 0.86129 1.02883 0.91707 1.37367 1.13876 1.40086 0.46307 0.34888 0.49506 1.13101 0.86127 1.03079 0.91808 1.31934 1.20104 1.39012 0.43017 0.37875 0.48595 1.13101 0.86127 1.03084 0.91787 1.37364 1.13188 1.40488 0.45472 0.34798 0.49282 1.13101 0.86127 1.03105 0.91825 1.09424 1.42980 1.38604 0.33033 0.47860 0.48393 1.17433 0.81401 0.75120 0.40126 0.91180 0.88538 0.81113 -0.08047 -0.15982 0.23281 1.17422 0.81420 0.72300 0.72968 0.83090 0.96316 0.90195 0.07665 0.23766 0.13369 1.17439 0.81395 0.76760 0.34335 0.85744 0.79067 0.87477 0.06705 0.02339 0.18877 1.17439 0.81395 0.76732 0.34323 0.89954 0.73592 0.88893 0.02947 0.02367 0.18810 1.17433 0.81406 0.76560 0.31132 0.86885 0.78146 0.89347 0.08342 0.04090 0.19837 1.17433 0.81407 0.76634 0.30967 0.90556 0.73456 0.90296 0.08214 0.03113 0.20449 1.17434 0.81408 0.76582 0.32377 0.71091 0.94246 0.88691 0.02553 0.04417 0.19996 1.17450 0.81417 0.76210 0.44495 0.84284 0.88293 0.83995 0.09630 0.11173 0.05622 1.17447 0.81428 0.75688 0.59049 0.84928 0.87384 0.88163 0.18202 0.19234 0.24603 0.50601 0.24459 0.50893 0.25158 0.51414 0.24400 0.51182 0.26400 0.51189 0.26574 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 F F F F F C C C C C C C C C H H H H H -0.156295 -0.158494 -0.146513 -0.146903 -0.144517 0.258380 -0.585116 0.098628 0.135479 0.068223 0.074754 0.112048 -0.025686 -0.561275 0.249395 0.239493 0.241859 0.224178 0.222363 0.00000 -1.03572794e+00 1.23574523e-01 -1.92508076e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6326 0.3141 -0.4893 2.6960 -79.8493 -87.6391 -74.6481 0.4862 -1.9797 -0.4262 0.8628 -6.9269 6.0641 0.4862 -1.9797 -0.4262 -4.8628 1.5119 0.1017 0.7633 -6.6350 1.6978 5.0757 2.6483 1.1485 -2.7378 -2210.6515 -1066.4056 -196.6078 73.2104 -56.5119 24.6970 -42.8693 0.5153 -34.2381 -542.6134 -362.3345 -193.9199 -7.4149 -1.8354 -0.5132 0 -844.2095758 3.552E-9 1.697E-5 0.6415028,-5.1500091,4.5085063,0.3614508,-1.4718942,-0.3168565 C01 [X(C9H5F5)] -1.0357279 0.1235745 -0.1925081 @ 0.000000397 -0.000000729 0.000011642 0.000007165 0.000015427 0.000001012 0.000013814 0.000031760 -0.000005435 0.000005458 -0.000022704 0.000013204 -0.000001758 0.000005088 0.000000921 0.000004329 0.000031320 0.000019700 -0.000015914 -0.000020944 0.000009604 0.000017753 -0.000018881 0.000000666 0.000003890 -0.000010864 -0.000021358 -0.000025721 -0.000053845 -0.000012726 -0.000020753 0.000037458 0.000001065 0.000008332 0.000009138 -0.000004347 -0.000028333 -0.000001133 0.000038754 0.000005447 -0.000003909 0.000016223 0.000002649 -0.000012539 -0.000015556 0.000003261 -0.000004669 -0.000007914 0.000007721 0.000001344 -0.000036419 0.000000941 0.000007875 -0.000005509 0.000011321 0.000010808 -0.000003528 203.0883159999999 AuxInfo=1/0/N:14,13,7,6,8,9,11,10,12,1,2,4,3,5/E:(5,6)(7,8)(10,11)(12,13)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:19FFFFFC3CC3C3C3C3C3C3C3HHHHH/rB:;;;;;s6;s1s6;s2s6;s3s9;s4s8;s5s10s11;s7;s13;s7;s7;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000074435 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C9H5F5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 203.0883159999999 0 1 AuxInfo=1/0/N:14,13,7,6,8,9,11,10,12,1,2,4,3,5/E:(5,6)(7,8)(10,11)(12,13)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:19FFFFFC3CC3C3C3C3C3C3C3HHHHH/rB:;;;;;s6;s1s6;s2s6;s3s9;s4s8;s5s10s11;s7;s13;s7;s7;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12005.inp" -scrdir="/scratch/" chk=000074435-Freq.chk nprocshared=4 mem=7GB #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 000074435 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 19 19 19 19 19 12 12 12 12 12 12 12 12 12 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 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 1 1 1 1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000143 0.000043 0.006370 0.001662 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.304854e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 892.6685864189 150 356 150 52 52 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 203.0883159999999 AuxInfo=1/0/N:14,13,7,6,8,9,11,10,12,1,2,4,3,5/E:(5,6)(7,8)(10,11)(12,13)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:19FFFFFC3CC3C3C3C3C3C3C3HHHHH/rB:;;;;;s6;s1s6;s2s6;s3s9;s4s8;s5s10s11;s7;s13;s7;s7;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.840868 0.000000 5.583354 2.781820 0.000000 2.774651 5.580702 4.842202 0.000000 4.828832 4.832668 2.798997 2.796878 0.000000 2.423241 2.419467 3.736883 3.734554 4.247364 0.000000 2.906418 2.884826 4.990191 4.996946 5.769714 1.522654 0.000000 1.396660 3.680542 4.186974 2.430389 3.703391 1.410347 2.567479 0.000000 3.682496 1.398608 2.430684 4.182237 3.700794 1.410924 2.560852 2.396313 0.000000 4.194944 2.409562 1.388414 3.703743 2.423128 2.474231 3.869593 2.798577 1.407560 0.000000 2.406013 4.192295 3.704349 1.388409 2.422820 2.471997 3.873358 1.408839 2.793841 2.435312 0.000000 3.695445 3.697139 2.421895 2.420409 1.387051 2.860313 4.382697 2.433098 2.429887 1.408635 1.408151 0.000000 3.736627 3.320529 5.527137 5.780725 6.466007 2.520367 1.524739 3.478774 3.268087 4.536611 4.692059 5.124716 0.000000 4.071740 4.669942 6.762926 6.357915 7.423934 3.598242 2.545922 4.224369 4.524829 5.713071 5.473270 6.113768 1.354647 0.000000 3.816386 2.627647 5.050012 5.753645 6.219876 2.149183 1.106572 3.361628 2.746184 4.116458 4.556761 4.857240 2.160547 3.247620 0.000000 2.472915 3.926082 5.841171 4.975535 6.233759 2.156876 1.102301 2.675491 3.434242 4.617457 4.075155 4.870571 2.162888 2.660830 1.786199 0.000000 4.522553 2.853452 5.103794 6.188411 6.417639 2.861793 2.235485 3.978686 3.124726 4.337181 4.996318 5.142176 1.099305 2.127992 2.578149 3.123929 0.000000 5.016471 5.277305 7.335371 7.143538 8.091263 4.495402 3.544214 5.125838 5.257981 6.390036 6.278837 6.835342 2.139669 1.095631 4.165073 3.753662 2.472163 0.000000 3.768189 5.373109 7.382830 6.304334 7.747123 3.905413 2.810728 4.274001 5.057043 6.215956 5.586074 6.436923 2.146784 1.096915 3.564538 2.467433 3.116437 1.867336 0.000000 C9H5F5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 203.0883159999999 AuxInfo=1/0/N:14,13,7,6,8,9,11,10,12,1,2,4,3,5/E:(5,6)(7,8)(10,11)(12,13)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:19FFFFFC3CC3C3C3C3C3C3C3HHHHH/rB:;;;;;s6;s1s6;s2s6;s3s9;s4s8;s5s10s11;s7;s13;s7;s7;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;; 0.8824356 0.5260837 0.3516705 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= 4465 NPrTT= 23745 LenC2= 4066 LenP2D= 14160. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.69D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 145 145 145 145 145 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -844.083791509248 -844.096042581209 -0.012251071961 -844.196723589180 -0.100681007970 -844.204300155926 -0.007576566747 -844.209170911015 -0.004870755089 -844.209594828027 -0.000423917012 -844.209672476679 -0.000077648652 -844.209675944950 -0.000003468272 -844.209586939351 0.000089005600 -844.209586910672 0.000000028678 -844.209587122714 -0.000000212042 -844.209587148592 -0.000000025878 -844.209587154900 -0.000000006308 -844.209587155089 -0.000000000189 -844.209587155133 -0.000000000043 -844.209587155116 0.000000000017 -844.209587155 16 8.404730337237e+02 -3.775669367913e+03 1.198318160615e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943007. IVT= 88132 IEndB= 88132 NGot= 939524096 MDV= 875302490 LenX= 875302490 LenY= 875279549 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= 11325 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65860783. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 8.49D-15 1.67D-09 XBig12= 2.42D+02 8.78D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 8.49D-15 1.67D-09 XBig12= 6.77D+01 1.94D+00. 57 vectors produced by pass 2 Test12= 8.49D-15 1.67D-09 XBig12= 4.26D-01 8.01D-02. 57 vectors produced by pass 3 Test12= 8.49D-15 1.67D-09 XBig12= 5.21D-04 6.07D-03. 50 vectors produced by pass 4 Test12= 8.49D-15 1.67D-09 XBig12= 2.00D-07 5.67D-05. 12 vectors produced by pass 5 Test12= 8.49D-15 1.67D-09 XBig12= 3.24D-11 8.40D-07. 2 vectors produced by pass 6 Test12= 8.49D-15 1.67D-09 XBig12= 1.43D-14 1.29D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 292 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 130.377 6.985 103.950 0.330 0.952 56.379 233.308 19.716 230.419 -9.957 5.470 88.872 (Enter /mnt/data/applications/G09/g09/l716.exe) PT683.700S Tue Jun 6 16:39:49 2017 -24.32285 -24.32096 -24.32027 -24.31884 -24.31726 -10.04666 -10.04351 -10.04309 -10.04017 -10.03997 -9.97863 -9.94040 -9.92829 -9.91120 -1.16400 -1.15719 -1.15175 -1.14496 -1.14279 -0.85589 -0.77211 -0.73672 -0.72106 -0.65918 -0.61825 -0.60429 -0.54865 -0.54457 -0.52389 -0.51609 -0.50005 -0.49054 -0.47523 -0.47285 -0.43869 -0.43696 -0.43121 -0.41302 -0.40665 -0.40230 -0.39557 -0.38270 -0.37922 -0.36745 -0.36633 -0.35205 -0.34826 -0.33357 -0.31870 -0.25978 -0.25483 -0.24672 -0.08509 -0.07921 -0.07359 -0.03978 -0.00426 0.02571 0.05570 0.07764 0.09660 0.10013 0.11216 0.12039 0.13387 0.14277 0.15958 0.20002 0.20457 0.21160 0.21533 0.22728 0.23368 0.25049 0.25954 0.27930 0.29492 0.29971 0.30372 0.31340 0.32730 0.33638 0.34315 0.34728 0.35210 0.35780 0.36845 0.37366 0.39518 0.41466 0.43047 0.44100 0.48208 0.49614 0.50209 0.51305 0.51725 0.51867 0.53077 0.55439 0.57133 0.64912 0.75180 0.78155 0.79550 0.80826 0.82156 0.82670 0.84516 0.86577 0.87465 0.90989 0.91957 0.92995 0.95882 0.98616 1.00964 1.02121 1.02819 1.03865 1.05158 1.06302 1.08421 1.10150 1.11078 1.13114 1.14485 1.17524 1.27555 1.34257 1.35401 1.80113 1.87481 1.90376 1.94316 1.98510 22.15536 22.40547 22.44513 22.45936 22.55703 22.56443 22.62064 22.66672 22.70741 52.90343 52.93446 52.95307 52.96734 52.98556 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 F F F F F C C C C C C C C C H H H H H -0.156302 -0.158507 -0.146518 -0.146913 -0.144508 0.258464 -0.585150 0.098592 0.135504 0.068313 0.074816 0.111904 -0.025808 -0.561164 0.249396 0.239505 0.241855 0.224168 0.222352 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 F F F F F C C C C C C C C C -0.156302 -0.158507 -0.146518 -0.146913 -0.144508 0.258464 -0.096250 0.098592 0.135504 0.068313 0.074816 0.111904 0.216048 -0.114643 0.00000 1.04247264e+00 -6.73076374e-02 -1.83730531e-01 1.30376904e+02 6.98504409e+00 1.03949797e+02 3.29502289e-01 9.51983857e-01 5.63786997e+01 -3.8834 -0.0012 -0.0011 -0.0003 3.7573 8.2484 36.4649 56.7259 101.0784 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 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