Gaussian 09 GINC-KIMIK2075 CBGUSER 000265371 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 200.0613191999999 0 1 AuxInfo=1/0/N:8,9,12,10,13,11,4,5,6,1,2,3,7/E:(1,2)(7,8,9)(10,11,12)/CRV:3.3,4.3/rA:18FFFFFFNCCC3CC3CHHHHH/rB:;;;;;;s7;s7s8;s7;s1s2s3s10;s10;s4s5s6s12;s8;s8;s9;s9;s12;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24243.inp" -scrdir="/scratch/" chk=000265371.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000265371 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 19 19 19 19 19 14 12 12 12 12 12 12 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 14.0030740 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 1 2 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 4 5 6 7 7 7 8 8 8 9 9 10 10 12 12 11 11 11 13 13 13 8 9 10 9 14 15 16 17 11 12 13 18 1.3398 1.3404 1.344 1.3441 1.3422 1.3475 1.4899 1.4919 1.4096 1.5161 1.0982 1.0933 1.0931 1.0978 1.535 1.3473 1.4886 1.1008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 7 7 9 9 14 7 7 8 8 16 7 7 11 1 1 1 2 2 3 10 10 13 4 4 4 5 5 6 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 10 10 14 15 14 15 15 16 17 16 17 17 11 12 12 2 3 10 3 10 10 13 18 18 5 6 12 6 12 12 124.8693 124.1724 114.7464 121.6056 120.7365 119.9514 111.3833 121.5276 114.7377 120.2591 120.6695 111.3141 115.2577 126.2244 117.9068 103.7681 103.9841 116.7224 104.4413 114.5276 112.0799 126.286 120.5932 113.1178 103.5666 103.3718 113.7826 103.7655 116.5761 114.2399 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 10 8 8 9 9 14 14 15 15 7 7 7 12 12 12 7 7 11 11 10 10 10 18 18 18 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 8 8 9 9 10 10 10 10 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 15 16 17 11 12 11 12 16 17 16 17 1 2 3 1 2 3 13 18 13 18 4 5 6 4 5 6 134.1412 -4.8859 5.6067 -133.1715 130.8044 -58.4028 54.5953 -134.612 -146.5984 0.0408 -0.2723 146.3668 7.7954 129.3023 -111.9521 -163.8057 -42.2988 76.4468 9.7697 -169.5507 -179.6551 1.0245 -165.8525 -45.383 75.7497 13.5115 133.981 -104.8864 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 86 108 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 20791 LenC2= 3609 LenP2D= 12687. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 2.01D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00130 0.00401 0.01235 0.01426 0.01719 0.02219 0.02319 0.02850 0.03334 0.03436 0.04901 0.09898 0.10151 0.10462 0.10816 0.11108 0.11249 0.12233 0.15945 0.16166 0.18244 0.22442 0.24573 0.24810 0.24952 0.25030 0.25174 0.25368 0.27717 0.28413 0.30195 0.31977 0.32749 0.33642 0.33880 0.33922 0.34286 0.34467 0.35200 0.37251 0.44931 0.50418 0.55145 0.55459 0.56558 0.56812 0.57821 0.58665 RFO step: Lambda=-1.60198942D-07. 1 2 3 0.00142559 0.00000150 0.00000000 0.00000171 0.00000129 0.00000129 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 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 2.66618 2.65454 2.69428 2.66233 2.69992 2.72784 2.78667 2.79990 2.59647 2.90563 2.06746 2.07079 2.07109 2.06770 2.87652 2.59887 2.79443 2.05963 2.33151 2.32455 2.01250 2.05176 2.08655 2.06350 2.01423 2.05489 2.01421 2.05754 2.08492 2.01941 1.97519 2.23864 2.06747 1.86979 1.84999 1.96501 1.85871 1.97892 1.93352 2.16903 2.09294 2.02122 1.86228 1.84361 1.94566 1.81368 1.99918 1.98639 2.17347 -0.29531 0.31621 -2.16906 2.46486 -0.74457 0.86972 -2.33971 -2.61045 0.00046 0.00379 2.61470 0.81988 2.94627 -1.24830 -2.26114 -0.13475 1.95387 0.12299 -3.01942 -3.08955 0.05123 -2.97538 -0.85870 1.22478 0.16700 2.28368 -1.91603 -0.00011 -0.00015 0.00012 -0.00016 0.00002 0.00002 0.00001 0.00001 0.00007 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00004 0.00000 0.00003 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00004 0.00002 0.00000 -0.00004 0.00003 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00004 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00003 0.00002 0.00000 -0.00002 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00034 -0.00028 0.00004 -0.00026 -0.00011 -0.00011 0.00024 0.00028 0.00043 -0.00010 -0.00001 -0.00002 -0.00003 -0.00002 0.00004 -0.00005 0.00021 0.00000 -0.00078 -0.00105 -0.00020 -0.00002 -0.00011 0.00007 0.00011 0.00003 -0.00026 0.00004 -0.00026 0.00024 -0.00006 -0.00025 0.00030 0.00006 0.00007 0.00015 0.00000 -0.00002 -0.00026 0.00018 -0.00023 0.00004 0.00002 0.00002 0.00003 0.00007 0.00002 -0.00015 0.00163 0.00174 -0.00130 -0.00141 -0.00258 -0.00264 -0.00052 -0.00058 -0.00011 0.00001 0.00007 0.00019 -0.00181 -0.00162 -0.00182 -0.00173 -0.00154 -0.00174 0.00053 -0.00001 0.00045 -0.00009 -0.00011 -0.00005 -0.00006 0.00041 0.00047 0.00046 -0.00004 -0.00008 0.00023 -0.00014 0.00010 0.00010 0.00001 -0.00003 -0.00007 0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00011 -0.00002 -0.00009 0.00003 0.00036 -0.00011 0.00009 -0.00014 -0.00009 0.00011 0.00002 0.00011 -0.00006 -0.00009 -0.00006 0.00007 0.00014 -0.00003 -0.00012 0.00009 -0.00008 0.00000 0.00007 0.00001 -0.00009 -0.00019 0.00011 0.00009 -0.00006 0.00006 0.00001 0.00002 -0.00007 0.00005 0.00029 0.00033 0.00066 0.00046 -0.00020 -0.00043 -0.00046 -0.00070 0.00033 0.00020 0.00041 0.00028 -0.00053 -0.00040 -0.00037 -0.00032 -0.00019 -0.00016 0.00044 0.00043 0.00020 0.00018 -0.00040 -0.00053 -0.00052 -0.00038 -0.00051 -0.00050 -0.00038 -0.00036 0.00027 -0.00040 -0.00001 -0.00001 0.00026 0.00025 0.00036 -0.00008 -0.00001 -0.00003 -0.00004 -0.00002 -0.00007 -0.00007 0.00012 0.00002 -0.00043 -0.00117 -0.00010 -0.00017 -0.00021 0.00018 0.00013 0.00014 -0.00032 -0.00005 -0.00031 0.00031 0.00008 -0.00028 0.00018 0.00015 -0.00001 0.00016 0.00006 -0.00001 -0.00034 -0.00001 -0.00012 0.00013 -0.00005 0.00008 0.00004 0.00009 -0.00005 -0.00010 0.00192 0.00206 -0.00064 -0.00094 -0.00277 -0.00307 -0.00098 -0.00128 0.00022 0.00021 0.00048 0.00047 -0.00233 -0.00202 -0.00219 -0.00205 -0.00173 -0.00190 0.00097 0.00041 0.00065 0.00010 -0.00051 -0.00058 -0.00058 0.00002 -0.00004 -0.00004 2.66580 2.65418 2.69455 2.66193 2.69991 2.72783 2.78693 2.80014 2.59683 2.90555 2.06745 2.07076 2.07105 2.06768 2.87645 2.59880 2.79455 2.05965 2.33108 2.32338 2.01240 2.05159 2.08634 2.06368 2.01436 2.05503 2.01390 2.05750 2.08461 2.01972 1.97527 2.23836 2.06765 1.86994 1.84998 1.96517 1.85877 1.97891 1.93318 2.16901 2.09282 2.02135 1.86224 1.84369 1.94569 1.81376 1.99913 1.98629 2.17539 -0.29325 0.31557 -2.17000 2.46209 -0.74764 0.86874 -2.34099 -2.61023 0.00067 0.00427 2.61517 0.81754 2.94425 -1.25048 -2.26318 -0.13648 1.95197 0.12396 -3.01901 -3.08889 0.05132 -2.97589 -0.85928 1.22420 0.16702 2.28364 -1.91607 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000162 0.000036 0.004444 0.001426 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.311764e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 4 5 6 7 7 7 8 8 8 9 9 10 10 12 12 11 11 11 13 13 13 8 9 10 9 14 15 16 17 11 12 13 18 1.4109 1.4047 1.4258 1.4088 1.4287 1.4435 1.4746 1.4816 1.374 1.5376 1.0941 1.0958 1.096 1.0942 1.5222 1.3753 1.4787 1.0899 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 9 7 7 9 9 14 7 7 8 8 16 7 7 11 1 1 1 2 2 3 10 10 13 4 4 4 5 5 6 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 10 10 14 15 14 15 15 16 17 16 17 17 11 12 12 2 3 10 3 10 10 13 18 18 5 6 12 6 12 12 133.5856 133.1867 115.3078 117.5569 119.5505 118.2298 115.4066 117.7368 115.4059 117.8886 119.4573 115.7037 113.1701 128.2644 118.4572 107.131 105.9969 112.5868 106.4962 113.3836 110.7824 124.276 119.9167 115.8072 106.7009 105.631 111.4779 103.916 114.5444 113.8117 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 10 8 8 9 9 14 14 15 15 7 7 7 12 12 12 7 7 11 11 10 10 10 18 18 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 8 8 9 9 10 10 10 10 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 14 15 16 17 11 12 11 12 16 17 16 17 1 2 3 1 2 3 13 18 13 18 4 5 6 4 5 124.5308 -16.9202 18.1172 -124.2778 141.2263 -42.6607 49.8314 -134.0555 -149.5679 0.0262 0.2172 149.8113 46.9756 168.8088 -71.5221 -129.5536 -7.7204 111.9487 7.0469 -173.0 -177.018 2.9351 -170.4769 -49.1998 70.1745 9.5682 130.8453 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 200.0613191999999 AuxInfo=1/0/N:8,9,12,10,13,11,4,5,6,1,2,3,7/E:(1,2)(7,8,9)(10,11,12)/CRV:3.3,4.3/rA:18FFFFFFNCCC3CC3CHHHHH/rB:;;;;;;s7;s7s8;s7;s1s2s3s10;s10;s4s5s6s12;s8;s8;s9;s9;s12;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.108681 0.000000 2.114647 2.121750 0.000000 5.979880 4.916281 5.312325 0.000000 5.305573 4.922276 5.292781 2.110564 0.000000 5.579328 5.198205 4.813551 2.111887 2.116056 0.000000 2.745193 3.511920 3.367804 4.348914 3.009539 3.507276 0.000000 4.010137 4.889447 4.319302 4.654514 3.117049 3.220214 1.489891 0.000000 2.948542 4.387805 3.662733 5.640336 4.274459 4.391216 1.491872 1.516115 0.000000 2.449674 2.421049 2.390379 3.644240 3.020013 3.176939 1.409563 2.570586 2.564152 0.000000 1.339766 1.340432 1.344049 4.817859 4.488758 4.550013 2.487914 3.760921 3.144826 1.535043 0.000000 3.639830 2.857725 3.067120 2.374111 2.409363 2.382972 2.458991 3.260646 3.722005 1.347301 2.471340 0.000000 4.963598 4.305479 4.456709 1.344137 1.342165 1.347453 3.068356 3.321493 4.310580 2.530814 3.901102 1.488597 0.000000 4.812531 5.676312 5.346751 4.955167 3.097059 3.636102 2.189920 1.098228 2.281816 3.395795 4.650485 3.947000 3.705146 0.000000 4.589066 5.252538 4.393446 4.400142 3.198077 2.601121 2.263276 1.093308 2.269157 2.878912 4.111617 3.260198 3.123129 1.810246 0.000000 2.883235 4.420102 3.203277 6.068438 4.995307 4.703523 2.264061 2.272364 1.093082 2.866612 3.091210 4.020164 4.769354 3.190319 2.612788 0.000000 3.210098 4.911059 4.412242 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13095 0.86126 1.02940 0.89463 1.20959 1.35963 1.37845 0.35319 0.44235 0.46622 1.13096 0.86127 1.02940 0.89508 1.41776 1.17360 1.35519 0.49054 0.32439 0.44944 1.13096 0.86128 1.02928 0.89509 1.39205 1.39642 1.15697 0.47600 0.48539 0.31003 1.13095 0.86128 1.02884 0.89384 1.26449 1.27182 1.41151 0.39209 0.38630 0.49797 1.13095 0.86128 1.02819 0.89687 1.39438 1.30020 1.25403 0.47754 0.41194 0.38099 1.13095 0.86129 1.02736 0.89765 1.38595 1.33479 1.22697 0.47573 0.44466 0.36621 1.15953 0.83060 0.85159 0.82224 0.98569 0.88463 1.11269 0.18185 -0.03319 0.36595 1.17429 0.81428 0.75256 0.62054 0.88663 0.81788 0.94088 0.07832 0.13323 0.19854 1.17429 0.81430 0.75183 0.61247 0.88055 0.82526 0.94009 0.07850 0.13065 0.20196 1.17437 0.81413 0.76983 0.31984 0.90945 0.85301 0.82248 -0.02625 -0.09009 0.17389 1.17464 0.81385 0.82787 0.22938 0.88588 0.76702 0.72419 0.11413 0.08998 0.07984 1.17416 0.81424 0.73919 0.53210 0.86523 0.94874 0.86937 0.02349 0.19213 0.27552 1.17464 0.81388 0.82846 0.20871 0.92045 0.73545 0.72692 0.10348 0.06939 0.07111 0.51062 0.22955 0.50993 0.22255 0.51196 0.23269 0.51155 0.23430 0.50038 0.21999 -1.2377 -2.8212 -1.0106 3.2423 -82.8710 -65.0266 -74.9979 3.3585 0.4820 0.8225 -8.5725 9.2719 -0.6994 3.3585 0.4820 0.8225 -8.4230 -14.1680 10.0505 0.7752 -13.8733 3.4348 0.8070 -0.3983 2.4955 -1.3051 -1650.5067 -787.2021 -219.9330 5.7956 12.3970 15.0333 -15.8988 5.5653 9.7298 -394.7585 -306.3991 -171.6170 3.0850 0.0337 7.0535 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.0613191999999 AuxInfo=1/0/N:8,9,12,10,13,11,4,5,6,1,2,3,7/E:(1,2)(7,8,9)(10,11,12)/CRV:3.3,4.3/rA:18FFFFFFNCCC3CC3CHHHHH/rB:;;;;;;s7;s7s8;s7;s1s2s3s10;s10;s4s5s6s12;s8;s8;s9;s9;s12;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.265261 0.000000 2.265406 2.267906 0.000000 5.839086 4.809959 5.728713 0.000000 5.101770 5.026653 5.411343 2.276624 0.000000 5.612172 5.014535 4.955138 2.272547 2.262082 0.000000 2.798487 3.649589 2.983840 4.421258 3.037001 3.431609 0.000000 4.219809 5.000647 4.049110 4.726685 3.060619 3.173677 1.474644 0.000000 3.353124 4.556424 3.130198 5.723094 4.274086 4.308427 1.481641 1.537593 0.000000 2.440774 2.446956 2.426918 3.690100 3.025630 3.171869 1.373995 2.618445 2.620991 0.000000 1.410882 1.404724 1.425750 4.857747 4.487077 4.535942 2.418835 3.790477 3.177544 1.522189 0.000000 3.544004 2.741356 3.412356 2.386864 2.446064 2.448267 2.473792 3.335185 3.801433 1.375264 2.490670 0.000000 4.845831 4.212154 4.698479 1.408844 1.428735 1.443510 3.065565 3.330162 4.326870 2.523625 3.892944 1.478746 0.000000 4.820481 5.785888 5.017311 5.043446 3.020515 3.676318 2.179648 1.094051 2.284827 3.381503 4.598111 3.978210 3.727381 0.000000 4.896420 5.261037 4.272655 4.433883 3.116467 2.491419 2.206933 1.095817 2.271337 2.943238 4.182135 3.345351 3.103043 1.851079 0.000000 3.609719 4.539660 2.690224 6.088465 4.959037 4.515098 2.215382 2.267560 1.095973 2.948607 3.220096 4.094266 4.731522 3.184515 2.568575 0.000000 3.474205 5.124003 3.735465 6.568605 4.925349 5.287544 2.187135 2.283890 1.094181 3.384681 3.725239 4.635237 5.184000 2.615260 3.187306 1.854348 0.000000 3.785462 2.332106 3.613483 2.498173 3.287194 3.164695 3.427946 4.398235 4.712256 2.138782 2.673925 1.089908 2.185836 5.062021 4.369451 4.887791 5.521828 0.000000 1.1189648 0.5420164 0.4291008 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= 139 139 139 139 139 MxSgAt= 18 MxSgA2= 18. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 20791 LenC2= 3584 LenP2D= 12610. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 2.31D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 138 138 138 138 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -884.246164942121 -884.276110904414 -0.029945962293 -884.439642369834 -0.163531465420 -884.441281945637 -0.001639575803 -884.453020111695 -0.011738166058 -884.454440888267 -0.001420776572 -884.454472529491 -0.000031641224 -884.454476660802 -0.000004131310 -884.454512408588 -0.000035747786 -884.454512496820 -0.000000088232 -884.454512581868 -0.000000085048 -884.454512617476 -0.000000035608 -884.454512618947 -0.000000001470 -884.454512618996 -0.000000000049 -884.454512619045 -0.000000000049 -884.454512619049 -0.000000000004 -884.454512619 16 8.819677153014e+02 -3.904745156552e+03 1.231925332290e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193991. IVT= 79066 IEndB= 79066 NGot= 402653184 MDV= 353860734 LenX= 353860734 LenY= 353840693 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.86939115e-01 -1.10994234e+00 -3.97588675e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 9 9 9 9 9 9 7 6 6 6 6 6 6 1 1 1 1 1 -0.038948149 -0.050346138 0.030288225 0.014830282 0.060074573 0.035237922 -0.005098781 0.007143309 -0.073669784 0.030144934 0.063711965 0.004821915 0.000554390 -0.046154172 0.060108386 0.008243662 -0.038343623 -0.068158055 -0.003436512 0.013554970 -0.014589608 0.010043092 -0.012843142 0.005594854 -0.010925633 -0.010368026 0.006195676 -0.015919526 -0.019319015 0.016530057 0.033376475 -0.016065233 0.005366071 0.013915962 0.025828387 -0.004527301 -0.036031373 0.014757569 0.001736632 -0.004257144 0.000820003 0.000860625 -0.002282863 0.007316481 -0.002752716 0.003425951 0.005392619 -0.004237487 0.004218832 0.000323122 0.000889655 -0.001853599 -0.005483648 0.000304934 0.073669784 0.026642747 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -884.493020710905 -884.493160142608 -0.000139431703 -884.493160198769 -0.000000056162 -884.493160918935 -0.000000720165 -884.493245829698 -0.000084910763 -884.493245976498 -0.000000146800 -884.493245904023 0.000000072476 -884.493246005488 -0.000000101465 -884.493246013414 -0.000000007926 -884.493246013490 -0.000000000076 -884.493246013487 0.000000000003 -884.493246013 11 8.807938448951e+02 -3.872278008008e+03 1.216655627664e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193991. IVT= 79066 IEndB= 79066 NGot= 402653184 MDV= 353860734 LenX= 353860734 LenY= 353840693 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= 9870 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 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 -24.331075 -24.325127 -24.324144 -24.309895 -24.304399 -24.300170 -14.073351 -10.179465 -10.157841 -10.017370 -9.978796 -9.976022 -9.947579 -1.213759 -1.187133 -1.139262 -1.131748 -1.115737 -1.104308 -0.954602 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13104 0.86122 1.03262 0.91262 1.29433 1.38658 1.22564 0.42222 0.48583 0.39408 1.13103 0.86122 1.03263 0.90868 1.41734 1.08428 1.40921 0.49400 0.31171 0.49698 1.13104 0.86124 1.03106 0.91583 1.33684 1.38783 1.17999 0.45332 0.49280 0.37645 1.13103 0.86123 1.03170 0.91039 1.27038 1.23661 1.40330 0.41110 0.40203 0.50190 1.13104 0.86124 1.03033 0.91621 1.40094 1.26670 1.23817 0.49442 0.42159 0.41288 1.13104 0.86125 1.02956 0.91715 1.39561 1.32403 1.18320 0.49724 0.46261 0.39038 1.15926 0.83091 0.83167 0.75100 0.99926 0.91268 1.14284 0.19806 -0.05938 0.37514 1.17432 0.81428 0.75531 0.62008 0.87694 0.80555 0.95374 0.07403 0.12230 0.21046 1.17432 0.81429 0.75457 0.61333 0.87888 0.80837 0.94664 0.08256 0.12550 0.20152 1.17436 0.81420 0.77192 0.30626 0.90953 0.84883 0.82873 -0.07213 -0.05729 0.18810 1.17489 0.81380 0.82269 0.31379 0.86280 0.72707 0.69258 0.10267 0.08545 0.08037 1.17417 0.81429 0.73878 0.52593 0.84997 0.95236 0.87711 -0.01175 0.19118 0.29295 1.17491 0.81381 0.82005 0.31044 0.88144 0.70103 0.69588 0.09770 0.06037 0.07134 0.51133 0.22456 0.50874 0.21588 0.50978 0.22558 0.51208 0.22848 0.50175 0.20791 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 F F F F F F N C C C C C C H H H H H -0.146173 -0.147085 -0.166400 -0.159646 -0.173520 -0.192067 -0.141456 -0.407019 -0.400007 0.287506 0.323884 -0.404961 0.373023 0.264110 0.275386 0.264639 0.259439 0.290348 0.00000 -5.93680535e-01 -1.15735434e+00 -3.06864814e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5090 -2.9417 -0.7800 3.3969 -84.1330 -64.3377 -74.9326 3.3901 0.8230 0.9709 -9.6652 10.1300 -0.4648 3.3901 0.8230 0.9709 -8.2063 -15.4467 6.7499 -0.7375 -12.7868 2.7916 1.0756 -0.2483 3.5218 -1.1085 -1654.0312 -804.6681 -234.6995 2.5205 7.1769 14.4202 -31.3059 7.0733 -10.6089 -396.4127 -314.6505 -174.1820 -3.8520 -0.4672 4.0396 0 -884.493246 9.598E-9 6.732E-5 -7.1858591,7.5314375,-0.3455784,2.5204924,0.6118449,0.7218769 C01 [X(C6H5F6N1)] -0.5936805 -1.1573543 -0.3068648 @ 0.000061113 0.000020093 -0.000091618 0.000002852 -0.000152987 -0.000005019 -0.000040415 -0.000046108 -0.000102139 -0.000108888 -0.000119321 -0.000003404 0.000001385 -0.000000958 0.000024969 -0.000002441 -0.000011593 -0.000018771 0.000116300 -0.000051089 0.000084308 -0.000027650 -0.000039895 -0.000025130 -0.000049602 0.000017240 -0.000050667 -0.000083909 0.000096769 -0.000109735 -0.000021836 0.000166478 0.000198430 -0.000010728 0.000001449 0.000058371 0.000144989 0.000114880 0.000001172 -0.000011552 -0.000006191 0.000001487 0.000004195 0.000015761 0.000010016 0.000014401 -0.000003714 -0.000000751 0.000025099 0.000001019 0.000020146 -0.000013313 -0.000001832 0.000008334 200.0613191999999 AuxInfo=1/0/N:8,9,12,10,13,11,4,5,6,1,2,3,7/E:(1,2)(7,8,9)(10,11,12)/CRV:3.3,4.3/rA:18FFFFFFNCCC3CC3CHHHHH/rB:;;;;;;s7;s7s8;s7;s1s2s3s10;s10;s4s5s6s12;s8;s8;s9;s9;s12;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000265371 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C6H5F6N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 200.0613191999999 0 1 AuxInfo=1/0/N:8,9,12,10,13,11,4,5,6,1,2,3,7/E:(1,2)(7,8,9)(10,11,12)/CRV:3.3,4.3/rA:18FFFFFFNCCC3CC3CHHHHH/rB:;;;;;;s7;s7s8;s7;s1s2s3s10;s10;s4s5s6s12;s8;s8;s9;s9;s12;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24854.inp" -scrdir="/scratch/" chk=000265371-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 000265371 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 19 19 19 19 19 14 12 12 12 12 12 12 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 14.0030740 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 1 2 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 (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| 0.000245 0.000080 0.044537 0.012853 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.350741e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 890.3352749210 140 332 140 51 51 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.0613191999999 AuxInfo=1/0/N:8,9,12,10,13,11,4,5,6,1,2,3,7/E:(1,2)(7,8,9)(10,11,12)/CRV:3.3,4.3/rA:18FFFFFFNCCC3CC3CHHHHH/rB:;;;;;;s7;s7s8;s7;s1s2s3s10;s10;s4s5s6s12;s8;s8;s9;s9;s12;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.265261 0.000000 2.265407 2.267907 0.000000 5.839086 4.809959 5.728713 0.000000 5.101769 5.026652 5.411343 2.276625 0.000000 5.612172 5.014535 4.955138 2.272547 2.262082 0.000000 2.798486 3.649589 2.983840 4.421257 3.037000 3.431609 0.000000 4.219808 5.000647 4.049110 4.726685 3.060619 3.173677 1.474645 0.000000 3.353123 4.556424 3.130198 5.723094 4.274085 4.308427 1.481642 1.537592 0.000000 2.440774 2.446956 2.426917 3.690101 3.025630 3.171870 1.373995 2.618446 2.620991 0.000000 1.410882 1.404724 1.425751 4.857747 4.487076 4.535942 2.418834 3.790477 3.177544 1.522188 0.000000 3.544004 2.741357 3.412356 2.386863 2.446064 2.448267 2.473792 3.335185 3.801434 1.375264 2.490670 0.000000 4.845831 4.212154 4.698478 1.408843 1.428736 1.443510 3.065564 3.330163 4.326870 2.523625 3.892943 1.478746 0.000000 4.820480 5.785888 5.017311 5.043446 3.020515 3.676318 2.179649 1.094051 2.284827 3.381503 4.598111 3.978210 3.727382 0.000000 4.896419 5.261037 4.272654 4.433883 3.116467 2.491419 2.206933 1.095817 2.271337 2.943238 4.182135 3.345352 3.103043 1.851080 0.000000 3.609718 4.539660 2.690223 6.088465 4.959037 4.515099 2.215383 2.267560 1.095973 2.948607 3.220096 4.094266 4.731522 3.184515 2.568575 0.000000 3.474204 5.124003 3.735464 6.568605 4.925348 5.287544 2.187135 2.283889 1.094181 3.384681 3.725238 4.635237 5.184000 2.615259 3.187305 1.854349 0.000000 3.785462 2.332106 3.613483 2.498173 3.287194 3.164695 3.427946 4.398236 4.712257 2.138782 2.673925 1.089908 2.185836 5.062022 4.369451 4.887791 5.521828 0.000000 C6H5F6N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.0613191999999 AuxInfo=1/0/N:8,9,12,10,13,11,4,5,6,1,2,3,7/E:(1,2)(7,8,9)(10,11,12)/CRV:3.3,4.3/rA:18FFFFFFNCCC3CC3CHHHHH/rB:;;;;;;s7;s7s8;s7;s1s2s3s10;s10;s4s5s6s12;s8;s8;s9;s9;s12;/rC:;;;;;;;;;;;;;;;;;; 1.1189647 0.5420164 0.4291008 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= 3916 NPrTT= 20791 LenC2= 3584 LenP2D= 12610. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 2.31D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 138 138 138 138 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -884.260952746049 -884.340557612229 -0.079604866180 -884.471670004914 -0.131112392685 -884.472189870106 -0.000519865192 -884.490399040719 -0.018209170612 -884.493020710808 -0.002621670089 -884.493122772088 -0.000102061280 -884.493133501293 -0.000010729205 -884.493248933636 -0.000115432342 -884.493248852504 0.000000081132 -884.493249166707 -0.000000314203 -884.493249164859 0.000000001848 -884.493249204435 -0.000000039576 -884.493249205394 -0.000000000960 -884.493249205440 -0.000000000046 -884.493249205443 -0.000000000003 -884.493249205 16 8.807938002898e+02 -3.872277914664e+03 1.216655590248e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194219. IVT= 79294 IEndB= 79294 NGot= 402653184 MDV= 353860506 LenX= 353860506 LenY= 353840465 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652860 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50120515. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 7.96D-15 1.75D-09 XBig12= 1.50D+02 9.15D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 7.96D-15 1.75D-09 XBig12= 4.72D+01 1.21D+00. 54 vectors produced by pass 2 Test12= 7.96D-15 1.75D-09 XBig12= 2.65D-01 6.89D-02. 54 vectors produced by pass 3 Test12= 7.96D-15 1.75D-09 XBig12= 1.85D-04 2.03D-03. 45 vectors produced by pass 4 Test12= 7.96D-15 1.75D-09 XBig12= 5.55D-08 1.90D-05. 8 vectors produced by pass 5 Test12= 7.96D-15 1.75D-09 XBig12= 5.25D-12 2.22D-07. 3 vectors produced by pass 6 Test12= 7.96D-15 1.75D-09 XBig12= 1.26D-15 4.58D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 272 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 76.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 86.642 -13.642 90.310 1.102 -2.633 52.583 152.584 -45.067 169.246 8.317 -11.866 94.045 (Enter /mnt/data/applications/G09/g09/l716.exe) PT531.600S Mon Mar 5 06:54:30 2018 -24.33108 -24.32512 -24.32415 -24.30990 -24.30439 -24.30017 -14.07335 -10.17947 -10.15784 -10.01737 -9.97880 -9.97602 -9.94758 -1.21376 -1.18713 -1.13926 -1.13175 -1.11574 -1.10431 -0.95460 -0.80731 -0.72171 -0.67139 -0.62505 -0.60729 -0.56960 -0.54412 -0.53944 -0.53564 -0.51724 -0.51499 -0.50201 -0.48567 -0.44193 -0.41232 -0.41078 -0.39777 -0.39193 -0.39018 -0.38688 -0.38290 -0.37622 -0.36559 -0.36416 -0.36195 -0.35865 -0.34790 -0.34433 -0.33702 -0.33073 -0.22915 -0.10130 0.00033 0.00672 0.01817 0.03390 0.04015 0.04739 0.05075 0.06766 0.07438 0.08898 0.11953 0.14093 0.15415 0.18280 0.19681 0.21293 0.22578 0.22788 0.23549 0.24397 0.25969 0.26832 0.28353 0.29458 0.30990 0.31914 0.34774 0.35969 0.36156 0.37276 0.40421 0.41241 0.41915 0.44110 0.47335 0.51402 0.55821 0.61683 0.71015 0.71438 0.73507 0.74738 0.76388 0.77579 0.80120 0.82153 0.82949 0.85490 0.87322 0.88314 0.89956 0.93371 0.94600 0.95139 0.96932 0.98279 1.01865 1.03857 1.06735 1.07720 1.09679 1.11486 1.13021 1.15457 1.16259 1.20718 1.24210 1.30570 1.41111 1.75131 1.79465 1.86060 1.87759 2.12014 2.17568 22.16368 22.34238 22.43203 22.44248 22.54247 22.64803 31.48034 52.87471 52.90308 52.92067 52.94469 53.02491 53.05168 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 F F F F F F N C C C C C C H H H H H -0.146161 -0.147088 -0.166384 -0.159654 -0.173513 -0.192068 -0.141425 -0.407033 -0.399999 0.287440 0.323869 -0.404899 0.373014 0.264132 0.275369 0.264624 0.259435 0.290341 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 F F F F F F N C C C C C C -0.146161 -0.147088 -0.166384 -0.159654 -0.173513 -0.192068 -0.141425 0.132468 0.124061 0.287440 0.323869 -0.114558 0.373014 0.00000 -5.46639691e-01 1.19247574e+00 2.55296177e-01 8.66416663e+01 -1.36421501e+01 9.03100909e+01 1.10208854e+00 -2.63262445e+00 5.25826044e+01 -15.5817 -6.1382 -0.0004 0.0007 0.0009 2.5659 28.5728 50.3537 79.5226 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.4434 50.3465 79.5147 108.1368 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