Gaussian 09 GINC-KIMIK2080 CBGUSER 000069555 EM64L-G09RevD.01 3-Jun-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 207.0770159999999 0 1 AuxInfo=1/0/N:8,11,7,9,10,13,12,14,1,2,4,3,5,6/E:(4,5)(6,7)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:19FFFFFOC3CC3C3CC3C3C3HHHHH/rB:;;;;;;s7;s1s7;s2s7;s6s8;s3s10;s4s9;s5s12s13;s8;s8;s11;s11;s6;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23879.inp" -scrdir="/scratch/" chk=000069555.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 000069555 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 19 19 19 19 19 16 12 12 12 12 12 12 12 12 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 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 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 7 7 7 8 8 8 9 10 11 11 12 13 9 10 12 13 14 11 19 8 9 10 11 15 16 13 12 17 18 14 14 1.3402 1.3403 1.3392 1.3397 1.3393 1.4219 0.9724 1.4916 1.3948 1.395 1.5317 1.0977 1.0969 1.3948 1.3949 1.0944 1.0951 1.395 1.395 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 11 8 8 9 7 7 7 11 11 15 1 1 7 2 2 7 6 6 6 8 8 17 3 3 10 4 4 9 5 5 12 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 19 9 10 10 11 15 16 15 16 16 7 13 13 7 12 12 8 17 18 17 18 18 10 14 14 9 14 14 12 13 13 107.0326 119.9967 120.0017 120.0015 112.963 109.1254 110.0338 109.2909 109.3644 105.8107 120.4498 119.5513 119.9988 120.423 119.5742 120.0028 109.5569 108.5248 108.5416 110.0927 111.1524 108.9157 120.0003 120.0063 119.9935 119.9969 119.9936 120.0095 120.0288 119.9772 119.9939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 19 19 19 9 9 9 10 10 10 8 8 10 10 8 8 9 9 7 7 7 15 15 15 16 16 16 1 1 7 7 2 2 7 7 3 3 10 10 4 4 9 9 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 14 14 14 14 8 17 18 11 15 16 11 15 16 1 13 1 13 2 12 2 12 6 17 18 6 17 18 6 17 18 4 14 4 14 3 14 3 14 5 13 5 13 5 12 5 12 -179.7248 -59.4912 58.7377 -90.001 148.2169 32.5334 89.9738 -31.8084 -147.4919 0.0448 179.9796 -179.93 0.0048 0.0601 -179.9759 -179.9651 -0.0011 -61.4799 179.2476 58.4732 60.2091 -59.0634 -179.8379 175.6127 56.3402 -64.4342 0.0348 179.9281 -179.9005 -0.0073 0.0006 179.9642 -179.9637 -0.0001 -0.0441 179.9612 179.9923 -0.0024 -0.0954 179.8993 -179.9886 0.0061 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 102 114 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= 4077 LenP2D= 14314. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.58D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00227 0.00366 0.01401 0.01612 0.02132 0.02155 0.02156 0.02156 0.02157 0.02168 0.02203 0.02394 0.04427 0.05340 0.05534 0.06161 0.09241 0.11351 0.12939 0.13378 0.17327 0.19843 0.22276 0.23201 0.24932 0.24997 0.24999 0.25000 0.25000 0.25008 0.25108 0.25230 0.29254 0.33698 0.33989 0.34248 0.34290 0.34460 0.42596 0.42823 0.42878 0.45144 0.46430 0.46490 0.47188 0.50013 0.53172 0.56975 0.57315 0.57368 0.58093 RFO step: Lambda=-2.58343318D-07. 1 2 0.00136248 0.00000083 0.00000062 0.00000029 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 A31 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 2.64805 2.63325 2.62453 2.62529 2.62226 2.77525 1.86943 2.86486 2.66509 2.66469 2.91303 2.08242 2.08820 2.65847 2.66301 2.09750 2.09606 2.66048 2.66143 1.92046 2.12144 2.13254 2.02889 1.95353 1.91152 1.91864 1.89549 1.89199 1.89146 2.07491 2.06234 2.14593 2.08879 2.05819 2.13615 1.85557 1.94263 1.94323 1.89828 1.92334 1.90015 2.10489 2.09050 2.08779 2.10822 2.09512 2.07985 2.09809 2.09738 2.08771 -3.12601 -1.06150 1.06208 -1.28993 2.89004 0.81371 1.82347 -0.27975 -2.35608 -0.03342 3.10627 3.13478 -0.00872 0.04677 -3.10564 -3.12161 0.00917 -1.05569 3.13396 1.05226 1.05683 -1.03671 -3.11841 3.10843 1.01489 -1.06681 0.00035 -3.14097 -3.13935 0.00252 -0.01272 3.12749 3.13951 -0.00347 -0.00187 3.13701 3.14109 -0.00321 0.00124 -3.13765 -3.14063 0.00367 -0.00020 -0.00006 0.00012 0.00018 0.00014 0.00002 0.00004 0.00002 0.00000 0.00000 -0.00010 0.00003 0.00003 0.00005 0.00006 0.00004 0.00005 0.00001 0.00000 -0.00002 -0.00004 0.00000 0.00004 0.00005 -0.00002 -0.00003 0.00000 -0.00001 0.00000 0.00001 0.00003 -0.00004 0.00003 -0.00001 -0.00002 -0.00005 0.00003 0.00001 -0.00001 0.00004 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00031 -0.00020 -0.00014 -0.00012 -0.00014 0.00008 0.00005 0.00010 0.00007 0.00004 -0.00015 0.00007 0.00014 0.00013 0.00014 0.00007 0.00007 0.00007 0.00006 0.00014 -0.00005 -0.00011 0.00017 0.00033 -0.00012 0.00001 -0.00009 0.00011 -0.00026 0.00015 -0.00001 -0.00015 0.00010 -0.00002 -0.00008 0.00001 0.00018 0.00006 -0.00009 -0.00005 -0.00011 0.00004 -0.00002 -0.00002 0.00003 -0.00007 0.00004 0.00000 -0.00004 0.00004 0.00012 0.00012 0.00014 0.00062 0.00060 0.00098 0.00096 0.00094 0.00132 0.00038 0.00043 0.00006 0.00012 -0.00068 -0.00024 -0.00036 0.00007 -0.00036 -0.00053 -0.00031 -0.00036 -0.00053 -0.00031 -0.00066 -0.00083 -0.00061 0.00011 -0.00010 0.00006 -0.00016 0.00027 0.00021 -0.00016 -0.00022 -0.00009 0.00012 -0.00003 0.00018 0.00000 -0.00021 0.00021 0.00000 -0.00023 0.00001 0.00028 0.00036 0.00030 0.00000 0.00004 0.00004 -0.00005 -0.00004 -0.00028 0.00006 -0.00003 0.00001 0.00003 0.00007 0.00007 -0.00005 -0.00003 -0.00023 -0.00011 0.00003 0.00007 0.00018 0.00004 -0.00028 0.00018 -0.00012 0.00001 -0.00002 0.00013 -0.00011 0.00007 -0.00005 -0.00002 -0.00023 -0.00002 0.00000 -0.00004 0.00042 -0.00014 -0.00002 0.00002 -0.00001 -0.00005 -0.00004 0.00009 0.00002 0.00001 -0.00003 -0.00018 -0.00037 -0.00056 0.00132 0.00096 0.00110 0.00113 0.00077 0.00091 0.00035 -0.00015 0.00054 0.00004 -0.00009 -0.00004 -0.00028 -0.00023 -0.00078 -0.00061 -0.00068 -0.00050 -0.00033 -0.00040 -0.00046 -0.00029 -0.00036 -0.00027 -0.00033 0.00023 0.00017 -0.00003 0.00027 -0.00008 0.00022 -0.00004 0.00029 -0.00033 0.00000 0.00008 -0.00024 0.00014 -0.00018 -0.00054 -0.00019 0.00013 0.00024 0.00016 0.00008 0.00009 0.00014 0.00002 0.00000 -0.00043 0.00013 0.00011 0.00014 0.00017 0.00014 0.00014 0.00002 0.00003 -0.00008 -0.00016 -0.00008 0.00024 0.00051 -0.00008 -0.00027 0.00009 -0.00001 -0.00025 0.00013 0.00012 -0.00026 0.00017 -0.00006 -0.00010 -0.00022 0.00016 0.00006 -0.00012 0.00037 -0.00024 0.00002 0.00000 -0.00002 -0.00002 -0.00011 0.00013 0.00002 -0.00003 0.00001 -0.00007 -0.00026 -0.00041 0.00195 0.00156 0.00208 0.00209 0.00170 0.00223 0.00073 0.00028 0.00060 0.00015 -0.00077 -0.00029 -0.00064 -0.00015 -0.00114 -0.00114 -0.00099 -0.00086 -0.00086 -0.00071 -0.00112 -0.00112 -0.00097 -0.00016 -0.00043 0.00029 0.00001 0.00024 0.00047 -0.00024 0.00000 -0.00013 0.00041 -0.00036 0.00018 0.00008 -0.00045 0.00035 -0.00018 2.64751 2.63305 2.62466 2.62552 2.62242 2.77533 1.86952 2.86500 2.66511 2.66469 2.91260 2.08255 2.08831 2.65861 2.66318 2.09763 2.09620 2.66050 2.66146 1.92038 2.12128 2.13246 2.02913 1.95404 1.91144 1.91837 1.89558 1.89198 1.89120 2.07505 2.06246 2.14568 2.08896 2.05813 2.13605 1.85535 1.94279 1.94329 1.89816 1.92371 1.89991 2.10491 2.09050 2.08777 2.10820 2.09501 2.07998 2.09811 2.09735 2.08772 -3.12607 -1.06176 1.06167 -1.28798 2.89160 0.81579 1.82556 -0.27804 -2.35386 -0.03269 3.10655 3.13538 -0.00857 0.04600 -3.10592 -3.12225 0.00901 -1.05683 3.13281 1.05127 1.05597 -1.03757 -3.11912 3.10731 1.01376 -1.06778 0.00019 -3.14140 -3.13907 0.00253 -0.01248 3.12796 3.13927 -0.00347 -0.00200 3.13742 3.14073 -0.00303 0.00132 -3.13810 -3.14028 0.00349 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000199 0.000041 0.004600 0.001362 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.116225e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 3 4 5 6 6 7 7 7 8 8 8 9 10 11 11 12 13 9 10 12 13 14 11 19 8 9 10 11 15 16 13 12 17 18 14 14 1.4013 1.3935 1.3888 1.3892 1.3876 1.4686 0.9893 1.516 1.4103 1.4101 1.5415 1.102 1.105 1.4068 1.4092 1.1099 1.1092 1.4079 1.4084 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 11 8 8 9 7 7 7 11 11 15 1 1 7 2 2 7 6 6 6 8 8 17 3 3 10 4 4 9 5 5 12 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 19 9 10 10 11 15 16 15 16 16 7 13 13 7 12 12 8 17 18 17 18 18 10 14 14 9 14 14 12 13 13 110.0345 121.5494 122.1854 116.2469 111.9291 109.5222 109.9301 108.6036 108.4033 108.3724 118.8838 118.1633 122.9529 119.6791 117.9256 122.3925 106.3161 111.3043 111.3386 108.7635 110.1991 108.8708 120.6013 119.7769 119.6218 120.7923 120.0413 119.1664 120.2119 120.1708 119.6171 -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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 19 19 19 9 9 9 10 10 10 8 8 10 10 8 8 9 9 7 7 7 15 15 15 16 16 16 1 1 7 7 2 2 7 7 3 3 10 10 4 4 9 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 11 11 11 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 14 14 14 8 17 18 11 15 16 11 15 16 1 13 1 13 2 12 2 12 6 17 18 6 17 18 6 17 18 4 14 4 14 3 14 3 14 5 13 5 13 5 12 5 -179.1071 -60.8193 60.8527 -73.9075 165.5872 46.622 104.477 -16.0283 -134.9935 -1.9149 177.9759 179.6095 -0.4997 2.6799 -177.9399 -178.8551 0.5252 -60.4865 179.5624 60.2901 60.5519 -59.3992 -178.6715 178.0998 58.1487 -61.1236 0.0199 -179.9642 -179.8716 0.1443 -0.729 179.1918 179.8804 -0.1987 -0.1073 179.7375 179.9713 -0.184 0.0709 -179.774 -179.9449 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 207.0770159999999 AuxInfo=1/0/N:8,11,7,9,10,13,12,14,1,2,4,3,5,6/E:(4,5)(6,7)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:19FFFFFOC3CC3C3CC3C3C3HHHHH/rB:;;;;;;s7;s1s7;s2s7;s6s8;s3s10;s4s9;s5s12s13;s8;s8;s11;s11;s6;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.747513 0.000000 5.469318 2.726062 0.000000 2.725548 5.469600 4.736158 0.000000 4.730985 4.732077 2.734964 2.733873 0.000000 4.469188 2.966276 5.059602 6.061660 6.292578 0.000000 2.374038 2.374026 3.638143 3.638165 4.129153 2.937660 0.000000 2.822965 2.822807 4.868325 4.868270 5.620734 2.413645 1.491581 0.000000 1.340180 3.642234 4.129170 2.368230 3.637938 3.971203 1.394767 2.500078 0.000000 3.642369 1.340299 2.368020 4.129328 3.638339 3.175046 1.394999 2.500341 2.416027 0.000000 3.484053 3.484278 5.579220 5.578756 6.375838 1.421867 2.520590 1.531654 3.348488 3.348483 0.000000 4.130090 2.363839 1.339231 3.638443 2.368476 4.321314 2.416183 3.782185 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-0.18228 -0.16846 0.13349 -0.02388 -0.08033 -0.00005 0.00884 -0.10431 0.07827 0.37105 0.00267 0.11047 -0.06206 0.02189 -0.00853 0.02031 0.00483 -0.04831 0.00591 0.00720 -0.02900 0.00241 0.00816 -0.03627 0.00524 -0.03532 0.00396 -0.00096 -0.00099 -0.00191 0.00010 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 O 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 O 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 1.13093 0.86134 1.02642 0.90757 1.39529 1.14618 1.39931 0.46087 0.32239 0.48670 1.13095 0.86131 1.02831 0.90860 1.30547 1.23991 1.39096 0.41020 0.36882 0.47876 1.13095 0.86132 1.02781 0.91052 1.39695 1.13745 1.40175 0.45923 0.32461 0.48685 1.13095 0.86132 1.02752 0.91072 1.30472 1.23642 1.39544 0.41139 0.37734 0.48386 1.13095 0.86131 1.02814 0.91136 1.12091 1.42533 1.38880 0.31588 0.47208 0.47911 1.13229 0.85953 0.94306 0.90341 1.25837 1.10651 1.09987 0.45893 0.37207 0.30310 1.17424 0.81400 0.74936 0.37263 0.91999 0.90278 0.82296 -0.06663 -0.14707 0.23958 1.17417 0.81420 0.72266 0.67701 0.85055 0.96290 0.90162 0.06474 0.21288 0.13541 1.17427 0.81396 0.76777 0.27487 0.92855 0.74704 0.89707 0.08138 0.04046 0.18964 1.17428 0.81395 0.77039 0.26603 0.85230 0.83249 0.88160 0.03666 0.04138 0.18046 1.17436 0.81427 0.74855 0.58793 0.94794 0.78441 0.87769 0.18659 0.07224 0.12953 1.17425 0.81402 0.76912 0.26979 0.93362 0.73787 0.91104 0.08228 0.02959 0.20599 1.17424 0.81403 0.76873 0.26839 0.86268 0.81195 0.90842 0.07347 0.04268 0.20224 1.17424 0.81406 0.76791 0.26974 0.72794 0.95349 0.90123 0.02923 0.07659 0.19725 0.51069 0.23743 0.51150 0.25320 0.52324 0.26873 0.52268 0.26732 0.49828 0.14639 -3.7036 1.7096 0.2614 4.0875 -71.7703 -87.8063 -71.0015 -5.3520 -5.2081 0.1491 5.0890 -10.9469 5.8579 -5.3520 -5.2081 0.1491 -40.4125 -4.4946 8.0781 6.5680 11.5861 16.2205 -6.3455 -2.3259 -0.0986 0.0542 -1672.7859 -1046.8081 -179.6636 -18.8876 -95.1530 9.1156 0.1052 -25.1601 -2.4874 -496.2811 -263.7732 -189.5490 -5.2195 1.3264 10.0642 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 207.0770159999999 AuxInfo=1/0/N:8,11,7,9,10,13,12,14,1,2,4,3,5,6/E:(4,5)(6,7)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:19FFFFFOC3CC3C3CC3C3C3HHHHH/rB:;;;;;;s7;s1s7;s2s7;s6s8;s3s10;s4s9;s5s12s13;s8;s8;s11;s11;s6;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.842955 0.000000 5.579700 2.769071 0.000000 2.779697 5.582587 4.842524 0.000000 4.832563 4.824972 2.795866 2.801258 0.000000 4.182249 3.400376 5.297118 5.843439 6.282654 0.000000 2.421106 2.424023 3.733583 3.738069 4.248315 2.891904 0.000000 2.881446 2.909059 4.991639 4.983782 5.763811 2.409363 1.516018 0.000000 1.401290 3.680557 4.178579 2.431068 3.699642 3.764055 1.410303 2.554342 0.000000 3.681941 1.393455 2.430506 4.189631 3.705613 3.340549 1.410093 2.562038 2.395046 0.000000 3.266901 3.818631 5.824642 5.491457 6.470002 1.468597 2.533787 1.541509 3.247044 3.521910 0.000000 4.190866 2.401422 1.388841 3.704862 2.423582 4.425046 2.470479 3.866483 2.789749 1.409202 4.721944 0.000000 2.409063 4.193371 3.702477 1.389242 2.423518 4.759886 2.475167 3.863217 1.406801 2.800418 4.518788 2.434214 0.000000 3.696581 3.692119 2.419313 2.423324 1.387640 5.034968 2.860678 4.376247 2.427705 2.434992 5.130233 1.407868 1.408369 0.000000 3.939082 2.448799 4.959341 5.847665 6.230084 2.635507 2.151554 1.101969 3.437580 2.658098 2.162041 4.062274 4.619927 4.866227 0.000000 2.680619 3.790968 5.746405 5.089389 6.238878 3.368021 2.159049 1.105028 2.780061 3.353528 2.161685 4.556738 4.147384 4.874287 1.789705 0.000000 4.063214 4.521302 6.777359 6.493216 7.548611 2.138512 3.480369 2.170014 4.230134 4.443365 1.109947 5.723944 5.558030 6.193578 2.478039 2.468131 0.000000 2.667780 4.566101 6.182704 4.963366 6.345493 2.138354 2.795300 2.187990 2.998085 3.963561 1.109189 4.964124 4.222217 5.069373 3.086830 2.509373 1.805179 0.000000 4.768088 4.316884 6.073229 6.417012 6.949394 0.989259 3.800597 3.289718 4.505355 4.262976 2.032448 5.244767 5.448342 5.768945 3.544695 4.145239 2.425584 2.425870 0.000000 0.8406938 0.5591655 0.3723074 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 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= 4076 LenP2D= 14242. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.67D-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= 146 146 146 146 146 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -881.160525591700 -881.164522159868 -0.003996568168 -881.290869636681 -0.126347476813 -881.293767931928 -0.002898295248 -881.299119883790 -0.005351951861 -881.299472449108 -0.000352565318 -881.299510182489 -0.000037733381 -881.299511118620 -0.000000936131 -881.299528024469 -0.000016905849 -881.299528093596 -0.000000069127 -881.299528125394 -0.000000031798 -881.299528173328 -0.000000047935 -881.299528175150 -0.000000001822 -881.299528175244 -0.000000000094 -881.299528175246 -0.000000000001 -881.299528175250 -0.000000000005 -881.299528175 16 8.785526923506e+02 -3.984134055855e+03 1.272857309129e+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. -1.45710943e+00 6.72610317e-01 1.02845222e-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 8 6 6 6 6 6 6 6 6 1 1 1 1 1 -0.014612351 0.041771153 -0.002543004 -0.021815344 -0.030648676 -0.007652911 0.016150516 -0.039990460 0.002919048 0.028571076 0.032546265 0.006955517 0.039979481 -0.007168934 0.008845596 0.010403937 -0.027252606 0.002423171 -0.012930485 0.003449776 -0.003016113 -0.011063486 -0.000149868 -0.005436999 0.014647230 -0.039775469 0.002754020 0.020441027 0.026629461 0.006593285 -0.001364643 0.013915542 -0.008041004 -0.010178840 0.020534102 -0.001580447 -0.016053752 -0.015685782 -0.003615841 -0.025838672 0.004710810 -0.005905069 -0.003767027 -0.004335617 -0.000102342 -0.001219221 0.005829053 0.000410512 -0.008308238 0.007978834 -0.007908350 0.004294475 0.013256198 0.000567036 -0.007335684 -0.005613783 0.014333895 0.041771153 0.016706663 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -881.316453528823 -881.316477805191 -0.000024276369 -881.316475966335 0.000001838856 -881.316478609432 -0.000002643097 -881.316478639122 -0.000000029690 -881.316478645527 -0.000000006405 -881.316478646124 -0.000000000597 -881.316478646157 -0.000000000033 -881.316478646170 -0.000000000013 -881.316478646 9 8.775149247089e+02 -3.948749676213e+03 1.255853313504e+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. 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-0.05797 0.14382 0.30369 0.16963 0.06565 -0.03031 0.01816 -0.03408 -0.00787 -0.01071 -0.03998 0.01387 0.00699 -0.02383 -0.00355 0.01413 -0.02994 -0.00256 -0.03896 -0.00066 -0.00101 -0.00142 0.00157 -0.00045 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 O 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 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0.46823 0.34803 0.49730 1.13100 0.86129 1.02965 0.91571 1.31897 1.21598 1.37854 0.43599 0.38088 0.48272 1.13101 0.86127 1.03062 0.91784 1.38127 1.12407 1.40545 0.45879 0.34517 0.49311 1.13101 0.86127 1.03042 0.91817 1.31036 1.21586 1.38477 0.42721 0.38654 0.48383 1.13101 0.86127 1.03076 0.91833 1.09958 1.42550 1.38543 0.33383 0.47738 0.48386 1.13236 0.85950 0.94477 0.91753 1.26808 1.11667 1.04980 0.48296 0.40984 0.27554 1.17431 0.81401 0.75149 0.39682 0.91224 0.88700 0.81274 -0.07457 -0.17818 0.21410 1.17422 0.81420 0.72409 0.67841 0.83299 0.96056 0.89814 0.07177 0.22510 0.12446 1.17439 0.81393 0.76643 0.35216 0.90676 0.72620 0.89138 0.03041 0.02844 0.18951 1.17439 0.81395 0.76881 0.34202 0.85020 0.80378 0.86668 0.06032 0.02386 0.18187 1.17443 0.81428 0.74533 0.61448 0.94137 0.80404 0.82829 0.18895 0.09666 0.10377 1.17433 0.81406 0.76607 0.31155 0.91113 0.72751 0.90440 0.09513 0.02992 0.20399 1.17432 0.81405 0.76469 0.31469 0.86291 0.79066 0.89163 0.08113 0.04495 0.19716 1.17434 0.81407 0.76556 0.32521 0.71328 0.93982 0.88723 0.02770 0.04307 0.19752 0.50791 0.23283 0.50748 0.26128 0.51522 0.27733 0.51471 0.26686 0.48829 0.15667 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 O C C C C C C C C H H H H H -0.165542 -0.150741 -0.148592 -0.149433 -0.146952 -0.457064 0.290041 -0.503946 0.120398 0.114115 -0.311611 0.061907 0.063792 0.112208 0.259260 0.231234 0.207455 0.218435 0.355036 0.00000 -1.56478008e+00 6.96621321e-01 4.09845957e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.9773 1.7706 0.1042 4.3548 -72.0909 -88.7478 -71.5488 -5.3654 -4.9760 -0.7860 5.3716 -11.2853 5.9137 -5.3654 -4.9760 -0.7860 -42.4058 -0.5446 9.9971 4.0964 15.7170 12.1413 -8.2644 0.0596 0.3854 -2.1206 -1708.3197 -1074.4138 -211.5242 7.2469 -95.6423 46.5956 -54.9327 -46.9799 -49.3912 -498.7422 -272.7790 -203.3869 -15.9332 -3.1336 16.0994 0 -881.3164786 6.396E-9 7.958E-5 3.9936468,-8.3903267,4.3966799,-3.98905,-3.6995021,-0.5843713 C01 [X(C8H5F5O1)] -1.5647801 0.6966213 0.0409846 @ 0.000058031 -0.000190560 0.000008386 0.000038923 0.000028981 0.000043100 0.000049156 -0.000114848 0.000010694 0.000102894 0.000136632 0.000039856 0.000128518 -0.000014292 0.000043855 0.000035968 -0.000043323 -0.000040416 0.000095862 -0.000025525 -0.000009257 -0.000077474 -0.000017579 0.000157563 -0.000147345 0.000268182 -0.000025724 -0.000122373 -0.000040211 -0.000059940 0.000076506 -0.000021789 -0.000094681 0.000000802 0.000103817 0.000027855 -0.000075758 -0.000177461 -0.000052386 -0.000106695 0.000028890 -0.000046194 -0.000003068 -0.000034613 -0.000019442 0.000008313 0.000011944 -0.000021710 -0.000034329 0.000028674 -0.000023823 -0.000011853 0.000050161 0.000024188 -0.000016078 0.000022920 0.000038074 207.0770159999999 AuxInfo=1/0/N:8,11,7,9,10,13,12,14,1,2,4,3,5,6/E:(4,5)(6,7)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:19FFFFFOC3CC3C3CC3C3C3HHHHH/rB:;;;;;;s7;s1s7;s2s7;s6s8;s3s10;s4s9;s5s12s13;s8;s8;s11;s11;s6;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000069555 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C8H5F5O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 207.0770159999999 0 1 AuxInfo=1/0/N:8,11,7,9,10,13,12,14,1,2,4,3,5,6/E:(4,5)(6,7)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:19FFFFFOC3CC3C3CC3C3C3HHHHH/rB:;;;;;;s7;s1s7;s2s7;s6s8;s3s10;s4s9;s5s12s13;s8;s8;s11;s11;s6;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24351.inp" -scrdir="/scratch/" chk=000069555-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 000069555 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 19 19 19 19 19 16 12 12 12 12 12 12 12 12 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 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 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| 0.000274 0.000086 0.014341 0.004149 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.035005e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 934.0650033399 150 356 150 53 53 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 0 207.0770159999999 AuxInfo=1/0/N:8,11,7,9,10,13,12,14,1,2,4,3,5,6/E:(4,5)(6,7)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:19FFFFFOC3CC3C3CC3C3C3HHHHH/rB:;;;;;;s7;s1s7;s2s7;s6s8;s3s10;s4s9;s5s12s13;s8;s8;s11;s11;s6;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.842955 0.000000 5.579700 2.769070 0.000000 2.779697 5.582588 4.842524 0.000000 4.832563 4.824971 2.795866 2.801258 0.000000 4.182248 3.400376 5.297118 5.843439 6.282654 0.000000 2.421105 2.424024 3.733583 3.738069 4.248315 2.891904 0.000000 2.881445 2.909060 4.991639 4.983782 5.763811 2.409363 1.516018 0.000000 1.401289 3.680557 4.178579 2.431068 3.699642 3.764055 1.410303 2.554341 0.000000 3.681940 1.393456 2.430506 4.189631 3.705612 3.340548 1.410093 2.562038 2.395045 0.000000 3.266902 3.818632 5.824642 5.491457 6.470002 1.468597 2.533787 1.541510 3.247044 3.521910 0.000000 4.190865 2.401422 1.388842 3.704863 2.423582 4.425046 2.470478 3.866483 2.789748 1.409202 4.721944 0.000000 2.409063 4.193371 3.702477 1.389242 2.423518 4.759885 2.475167 3.863217 1.406801 2.800418 4.518788 2.434214 0.000000 3.696581 3.692119 2.419312 2.423325 1.387640 5.034967 2.860678 4.376247 2.427705 2.434991 5.130234 1.407867 1.408369 0.000000 3.939082 2.448799 4.959342 5.847665 6.230083 2.635507 2.151555 1.101969 3.437580 2.658098 2.162041 4.062273 4.619927 4.866227 0.000000 2.680619 3.790969 5.746405 5.089389 6.238877 3.368020 2.159048 1.105028 2.780061 3.353528 2.161685 4.556738 4.147384 4.874287 1.789705 0.000000 4.063213 4.521303 6.777359 6.493215 7.548611 2.138512 3.480368 2.170014 4.230134 4.443365 1.109946 5.723943 5.558030 6.193577 2.478039 2.468131 0.000000 2.667780 4.566101 6.182704 4.963366 6.345492 2.138353 2.795300 2.187990 2.998085 3.963561 1.109188 4.964123 4.222217 5.069373 3.086830 2.509373 1.805178 0.000000 4.768087 4.316884 6.073229 6.417012 6.949393 0.989259 3.800597 3.289718 4.505355 4.262975 2.032447 5.244767 5.448342 5.768944 3.544695 4.145238 2.425583 2.425870 0.000000 C8H5F5O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 207.0770159999999 AuxInfo=1/0/N:8,11,7,9,10,13,12,14,1,2,4,3,5,6/E:(4,5)(6,7)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:19FFFFFOC3CC3C3CC3C3C3HHHHH/rB:;;;;;;s7;s1s7;s2s7;s6s8;s3s10;s4s9;s5s12s13;s8;s8;s11;s11;s6;/rC:;;;;;;;;;;;;;;;;;;; 0.8406938 0.5591656 0.3723074 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= 4076 LenP2D= 14242. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.67D-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= 146 146 146 146 146 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -881.182211339040 -881.164814327937 0.017397011103 -881.307756198830 -0.142941870893 -881.311263945018 -0.003507746187 -881.316165792673 -0.004901847655 -881.316488542619 -0.000322749946 -881.316538153397 -0.000049610778 -881.316540030499 -0.000001877102 -881.316457254415 0.000082776084 -881.316457362707 -0.000000108293 -881.316457430251 -0.000000067544 -881.316457465765 -0.000000035514 -881.316457467613 -0.000000001848 -881.316457467647 -0.000000000034 -881.316457467662 -0.000000000015 -881.316457467639 0.000000000023 -881.316457468 16 8.775150864261e+02 -3.948750117770e+03 1.255853570536e+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= 402653184 MDV= 338431578 LenX= 338431578 LenY= 338408637 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= 402652840 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65860776. 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= 8.57D-15 1.67D-09 XBig12= 2.09D+02 8.67D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 8.57D-15 1.67D-09 XBig12= 6.47D+01 1.82D+00. 57 vectors produced by pass 2 Test12= 8.57D-15 1.67D-09 XBig12= 3.84D-01 8.07D-02. 57 vectors produced by pass 3 Test12= 8.57D-15 1.67D-09 XBig12= 4.52D-04 5.24D-03. 47 vectors produced by pass 4 Test12= 8.57D-15 1.67D-09 XBig12= 2.44D-07 8.17D-05. 11 vectors produced by pass 5 Test12= 8.57D-15 1.67D-09 XBig12= 3.84D-11 9.42D-07. 2 vectors produced by pass 6 Test12= 8.57D-15 1.67D-09 XBig12= 1.69D-14 2.03D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 288 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 89.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 114.224 -2.461 98.975 8.399 -0.243 55.251 206.305 -3.766 216.800 28.773 0.143 84.758 (Enter /mnt/data/applications/G09/g09/l716.exe) PT673.400S Sat Jun 3 11:18:09 2017 -24.31741 -24.31591 -24.31430 -24.31360 -24.30749 -18.77521 -10.04041 -10.03722 -10.03585 -10.03363 -10.03265 -9.97094 -9.96813 -9.93480 -1.15814 -1.15097 -1.14528 -1.13902 -1.13536 -0.94225 -0.84888 -0.76265 -0.72993 -0.69830 -0.62290 -0.61153 -0.57266 -0.54130 -0.53596 -0.51315 -0.49373 -0.48661 -0.48221 -0.46895 -0.46403 -0.43845 -0.43091 -0.42093 -0.40033 -0.39663 -0.38937 -0.37837 -0.37578 -0.37438 -0.36079 -0.36038 -0.34384 -0.34182 -0.31838 -0.29632 -0.25298 -0.24790 -0.23443 -0.07775 -0.07187 -0.06703 0.00203 0.02489 0.03186 0.06038 0.08234 0.08951 0.10735 0.10828 0.12228 0.14664 0.15354 0.16615 0.17618 0.21752 0.22088 0.22414 0.23765 0.23879 0.25975 0.27646 0.29723 0.30348 0.31218 0.31431 0.33286 0.34424 0.35094 0.36395 0.36518 0.37558 0.37937 0.39084 0.39725 0.42587 0.46003 0.47572 0.49697 0.51504 0.52423 0.52819 0.53854 0.55790 0.65007 0.67480 0.73632 0.76403 0.79437 0.80862 0.82010 0.83357 0.84079 0.85564 0.87289 0.88293 0.90265 0.92299 0.92790 0.95496 0.98343 1.00794 1.01516 1.02677 1.02878 1.05203 1.05748 1.06590 1.09653 1.10991 1.12190 1.13094 1.14889 1.18137 1.31687 1.38592 1.62555 1.81759 1.88032 1.91189 1.95003 1.99261 22.17544 22.45040 22.46572 22.49784 22.56697 22.57820 22.62593 22.71380 41.46218 52.91078 52.94020 52.95887 52.97364 52.99253 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 O C C C C C C C C H H H H H -0.165567 -0.150757 -0.148603 -0.149448 -0.146929 -0.457126 0.290033 -0.503882 0.120482 0.114138 -0.311526 0.061958 0.063917 0.111981 0.259239 0.231186 0.207456 0.218408 0.355041 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 O C C C C C C C C -0.165567 -0.150757 -0.148603 -0.149448 -0.146929 -0.102085 0.290033 -0.013457 0.120482 0.114138 0.114337 0.061958 0.063917 0.111981 0.00000 -1.62780559e+00 5.34278201e-01 -2.22935224e-02 1.14223564e+02 -2.46081206e+00 9.89754728e+01 8.39913310e+00 -2.42636847e-01 5.52510960e+01 -9.3282 -4.3299 -0.0004 0.0007 0.0008 8.2317 37.6778 59.4734 105.7059 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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