Gaussian 09 GINC-KIMIK2070 CBGUSER 000235929 EM64L-G09RevD.01 16-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 224.10070639999986 0 1 AuxInfo=1/0/N:16,14,15,13,12,11,9,10,2,1,8,6,7,5,3,4/E:(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,14.1,15.1,16.1/rA:23FFO1O1O1NNNC3C3C3C3C3C3C3CHHHHHHH/rB:;;;;;s3s4;;s6;s7s9;s8s10;s1s9;s2s11;s12s13;s5s6;s15;s14;s6;s8;s8;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4777.inp" -scrdir="/scratch/" chk=000235929.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 000235929 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 19 19 16 16 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 0 0 0 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R20 R21 R22 R23 1 2 3 4 5 6 6 6 7 8 8 8 9 9 10 11 12 13 14 15 16 16 16 12 13 7 7 15 9 15 18 10 11 19 20 10 12 11 13 14 14 17 16 21 22 23 1.3342 1.3381 1.2308 1.2295 1.2064 1.4077 1.4363 1.0425 1.4431 1.3671 1.0236 1.0079 1.448 1.4041 1.4386 1.4355 1.4028 1.3767 1.0965 1.498 1.1 1.104 1.1002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A32 A33 A34 A35 A36 9 9 15 3 3 4 11 11 19 6 6 10 7 7 9 8 8 10 1 1 9 2 2 11 12 12 13 5 5 6 15 15 15 21 21 22 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 15 18 18 4 10 10 19 20 20 10 12 12 9 11 11 10 13 13 9 14 14 11 14 14 13 17 17 6 16 16 21 22 23 22 23 23 125.3027 116.6274 117.6811 121.1034 119.0924 119.8019 121.7961 121.5321 116.595 120.6466 121.136 118.2054 120.7633 119.6509 119.5826 123.0398 119.3705 117.5848 120.2155 116.4924 123.2906 118.4546 118.1957 123.3497 117.9099 120.469 121.6204 121.7261 125.6908 112.5783 112.6179 109.9094 112.6762 106.9097 107.5742 106.8257 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D43 D44 D45 D46 15 15 18 18 9 9 18 18 3 3 4 4 19 19 20 20 6 6 12 12 6 6 10 10 7 7 9 9 8 8 10 10 1 1 9 9 2 2 11 11 5 5 5 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 9 9 9 9 15 15 15 15 10 10 10 10 11 11 11 11 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 10 12 10 12 5 16 5 16 9 11 9 11 10 13 10 13 7 11 7 11 1 14 1 14 8 13 8 13 2 14 2 14 13 17 13 17 12 17 12 17 21 22 23 21 22 23 152.0234 -29.2548 -20.6241 158.0978 -3.0641 177.6937 169.5133 -9.7289 -171.9598 7.3869 8.5809 -172.0724 -3.4524 177.3705 179.8449 0.6678 1.2565 -178.0907 -177.5021 3.1507 -2.4039 178.0628 176.3483 -3.185 -0.1289 179.062 179.2256 -1.5834 -0.8443 179.1091 179.934 -0.1126 -178.0291 1.6784 1.5203 -178.7723 -179.848 0.4481 0.1985 -179.5054 121.2504 2.1709 -116.8403 -59.5433 -178.6228 62.366 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 115 138 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 23 23 23 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= 6105 NPrTT= 32235 LenC2= 5520 LenP2D= 18851. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.66D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00024 0.00809 0.01323 0.01452 0.01606 0.01665 0.01760 0.01808 0.01905 0.02020 0.02121 0.02143 0.02235 0.02603 0.03186 0.03823 0.04459 0.07287 0.07479 0.09475 0.14913 0.15639 0.15708 0.15955 0.16038 0.16068 0.16501 0.20560 0.22479 0.23673 0.24355 0.24635 0.24889 0.25098 0.25281 0.25888 0.26651 0.31033 0.32593 0.33323 0.33527 0.33750 0.33952 0.34134 0.35312 0.36956 0.40429 0.40791 0.41773 0.43082 0.43736 0.44821 0.46566 0.47607 0.49656 0.52305 0.56758 0.56959 0.63379 0.69307 0.73905 0.97157 1.00775 RFO step: Lambda=-5.26094918D-09. 1 2 0.00069592 0.00000067 0.00000064 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 A32 A33 A34 A35 A36 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 D43 D44 D45 D46 2.63959 2.66724 2.47062 2.47080 2.37524 2.65761 2.68129 1.94718 2.73164 2.59005 1.93527 1.92487 2.74601 2.66343 2.73479 2.69518 2.66237 2.61839 2.06494 2.87733 2.08951 2.07909 2.08677 2.17369 1.99288 2.07050 2.09933 2.08849 2.09512 2.06114 2.07748 2.14330 2.13448 2.10350 2.04520 2.09425 2.07294 2.11592 2.18513 2.07088 2.02693 2.09034 2.04423 2.14702 2.02365 2.09307 2.16627 2.06121 2.10316 2.11870 2.14531 2.16207 1.97581 1.90767 1.90395 1.96746 1.88757 1.88298 1.91256 2.35607 -0.78444 -0.45797 2.68471 -0.05155 3.08846 2.74910 -0.39408 -2.92804 0.22611 0.23760 -2.89143 -0.11589 3.05056 3.07805 -0.03869 0.11019 -3.04428 -3.03245 0.09626 -0.14795 3.05607 2.99467 -0.08449 -0.03999 3.07731 3.11433 -0.05156 -0.01096 3.10971 -3.12993 -0.00926 -3.05324 0.07207 0.02747 -3.13041 -3.14112 0.01692 0.02218 -3.10297 1.61325 -0.44735 -2.57610 -1.52674 2.69584 0.56710 -0.00002 0.00000 -0.00001 0.00003 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00001 -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 0.00001 -0.00002 0.00001 0.00001 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00006 -0.00002 0.00000 0.00002 0.00001 0.00005 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00002 -0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00004 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00003 0.00001 -0.00007 0.00006 -0.00005 0.00005 0.00006 -0.00011 0.00004 0.00000 -0.00016 -0.00015 -0.00011 -0.00009 0.00011 0.00019 0.00005 0.00012 0.00001 0.00000 0.00008 0.00006 0.00002 0.00001 0.00002 0.00001 -0.00004 -0.00003 -0.00005 -0.00004 0.00007 0.00005 0.00008 0.00006 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00003 0.00000 0.00002 -0.00006 -0.00004 -0.00004 -0.00001 0.00002 -0.00001 0.00000 -0.00003 -0.00179 -0.00166 -0.00173 -0.00186 -0.00173 -0.00181 -0.00001 0.00000 -0.00002 0.00004 0.00000 0.00001 -0.00004 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00003 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00007 -0.00007 0.00003 -0.00002 0.00005 -0.00005 -0.00004 -0.00006 0.00005 0.00002 0.00010 0.00015 0.00001 0.00006 -0.00006 0.00003 -0.00009 -0.00001 -0.00008 -0.00007 -0.00002 -0.00001 0.00010 0.00001 0.00012 0.00003 -0.00002 0.00000 -0.00004 -0.00002 -0.00011 -0.00013 -0.00003 -0.00004 0.00002 0.00002 0.00003 0.00003 0.00004 0.00000 0.00001 -0.00002 -0.00002 0.00002 -0.00002 0.00002 -0.00024 -0.00022 -0.00011 -0.00029 -0.00026 -0.00016 -0.00007 -0.00002 -0.00002 0.00006 0.00002 0.00006 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00003 -0.00002 -0.00003 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00004 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00003 0.00001 -0.00010 0.00008 0.00002 -0.00002 0.00009 -0.00013 0.00009 -0.00006 -0.00021 -0.00021 -0.00006 -0.00007 0.00021 0.00033 0.00006 0.00018 -0.00004 0.00003 -0.00002 0.00006 -0.00007 -0.00006 0.00000 0.00000 0.00006 -0.00001 0.00007 0.00000 0.00005 0.00004 0.00004 0.00004 -0.00011 -0.00011 -0.00003 -0.00004 0.00002 0.00005 0.00003 0.00005 -0.00002 -0.00003 -0.00002 -0.00003 0.00000 0.00001 -0.00002 -0.00002 -0.00203 -0.00187 -0.00185 -0.00215 -0.00199 -0.00197 2.63952 2.66722 2.47059 2.47086 2.37526 2.65767 2.68128 1.94718 2.73164 2.59004 1.93527 1.92487 2.74600 2.66343 2.73479 2.69517 2.66238 2.61839 2.06494 2.87732 2.08949 2.07912 2.08675 2.17366 1.99288 2.07049 2.09931 2.08851 2.09511 2.06116 2.07749 2.14328 2.13448 2.10348 2.04523 2.09427 2.07292 2.11592 2.18514 2.07087 2.02693 2.09036 2.04424 2.14699 2.02365 2.09307 2.16627 2.06123 2.10317 2.11867 2.14532 2.16197 1.97590 1.90769 1.90393 1.96755 1.88744 1.88307 1.91250 2.35586 -0.78466 -0.45803 2.68464 -0.05133 3.08879 2.74916 -0.39390 -2.92808 0.22614 0.23758 -2.89137 -0.11595 3.05049 3.07805 -0.03869 0.11025 -3.04430 -3.03238 0.09626 -0.14790 3.05612 2.99471 -0.08446 -0.04009 3.07720 3.11429 -0.05159 -0.01094 3.10976 -3.12991 -0.00921 -3.05326 0.07203 0.02744 -3.13044 -3.14111 0.01693 0.02216 -3.10299 1.61122 -0.44922 -2.57795 -1.52889 2.69385 0.56513 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000006 0.003236 0.000696 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.731733e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 4 5 6 6 6 7 8 8 8 9 9 10 11 12 13 14 15 16 16 16 12 13 7 7 15 9 15 18 10 11 19 20 10 12 11 13 14 14 17 16 21 22 23 1.3968 1.4114 1.3074 1.3075 1.2569 1.4063 1.4189 1.0304 1.4455 1.3706 1.0241 1.0186 1.4531 1.4094 1.4472 1.4262 1.4089 1.3856 1.0927 1.5226 1.1057 1.1002 1.1043 -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 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 A32 A33 A34 A35 A36 9 9 15 3 3 4 11 11 19 6 6 10 7 7 9 8 8 10 1 1 9 2 2 11 12 12 13 5 5 6 15 15 15 21 21 22 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 15 18 18 4 10 10 19 20 20 10 12 12 9 11 11 10 13 13 9 14 14 11 14 14 13 17 17 6 16 16 21 22 23 22 23 23 124.5431 114.1839 118.6309 120.2826 119.6617 120.0413 118.0948 119.031 122.8021 122.2965 120.5219 117.1815 119.9919 118.7706 121.2335 125.1986 118.6529 116.1343 119.7676 117.1258 123.0153 115.9466 119.9242 124.1184 118.0987 120.5021 121.3924 122.9169 123.8772 113.2058 109.3014 109.0883 112.7271 108.1499 107.8866 109.5814 -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 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 D43 D44 D45 15 15 18 18 9 9 18 18 3 3 4 4 19 19 20 20 6 6 12 12 6 6 10 10 7 7 9 9 8 8 10 10 1 1 9 9 2 2 11 11 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 9 9 9 9 15 15 15 15 10 10 10 10 11 11 11 11 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 10 12 10 12 5 16 5 16 9 11 9 11 10 13 10 13 7 11 7 11 1 14 1 14 8 13 8 13 2 14 2 14 13 17 13 17 12 17 12 17 21 22 23 21 22 134.9928 -44.9453 -26.2396 153.8223 -2.9535 176.9557 157.5117 -22.5791 -167.7643 12.9554 13.6135 -165.6668 -6.6398 174.7841 176.3594 -2.2167 6.3133 -174.4246 -173.7467 5.5154 -8.4769 175.1 171.582 -4.8411 -2.2912 176.317 178.4379 -2.9539 -0.628 178.1735 -179.3319 -0.5305 -174.9377 4.1292 1.5738 -179.3593 -179.9727 0.9692 1.2709 -177.7872 92.4324 -25.6313 -147.5996 -87.4758 154.4605 -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|-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 0 0 0 0 224.10070639999986 AuxInfo=1/0/N:16,14,15,13,12,11,9,10,2,1,8,6,7,5,3,4/E:(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,14.1,15.1,16.1/rA:23FFO1O1O1NNNC3C3C3C3C3C3C3CHHHHHHH/rB:;;;;;s3s4;;s6;s7s9;s8s10;s1s9;s2s11;s12s13;s5s6;s15;s14;s6;s8;s8;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.656784 0.000000 5.955299 5.036346 0.000000 5.072001 5.953422 2.142485 0.000000 2.253066 6.298555 6.142759 4.760983 0.000000 2.804349 5.563474 4.126810 2.562477 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AuxInfo=1/0/N:16,14,15,13,12,11,9,10,2,1,8,6,7,5,3,4/E:(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,14.1,15.1,16.1/rA:23FFO1O1O1NNNC3C3C3C3C3C3C3CHHHHHHH/rB:;;;;;s3s4;;s6;s7s9;s8s10;s1s9;s2s11;s12s13;s5s6;s15;s14;s6;s8;s8;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.813988 0.000000 6.078993 5.077673 0.000000 5.121584 6.042820 2.267773 0.000000 2.690994 6.307932 5.996843 4.748732 0.000000 2.822847 5.644953 4.214262 2.619996 2.351888 0.000000 4.925493 4.893960 1.307394 1.307490 4.860187 2.930886 0.000000 5.608170 2.701838 2.602314 4.226214 6.349101 5.001419 2.937022 0.000000 2.427429 4.241129 3.689918 2.843414 2.901754 1.406348 2.510202 3.811126 0.000000 3.727832 3.712884 2.381032 2.385670 4.143546 2.504633 1.445521 2.501902 1.453127 0.000000 4.242490 2.405796 2.805310 3.673355 5.094369 3.821555 2.489498 1.370594 2.527211 1.447186 0.000000 1.396811 3.696224 4.822665 4.230753 2.995728 2.444918 3.769600 4.217881 1.409424 2.443199 2.849941 0.000000 3.653445 1.411443 4.226034 4.809691 5.034422 4.234087 3.763278 2.405683 2.829894 2.438604 1.426230 2.396589 0.000000 2.393850 2.421414 5.067630 5.066590 4.175739 3.751651 4.288732 3.701834 2.476942 2.844962 2.484129 1.408867 1.385594 0.000000 2.931092 6.505736 5.391658 3.794421 1.256923 1.418879 4.172525 6.141250 2.500792 3.718682 4.923619 3.065434 5.130474 4.413768 0.000000 4.193377 7.958422 6.204378 4.258716 2.455971 2.456446 5.009008 7.369445 3.803864 4.896005 6.225429 4.486898 6.563196 5.871706 1.522616 0.000000 2.618969 2.674776 6.138879 6.132252 4.681400 4.620650 5.380398 4.570978 3.459650 3.937338 3.471892 2.177554 2.165928 1.092718 5.096511 6.542786 0.000000 3.765972 6.171724 3.828948 1.847291 3.229875 1.030401 2.568235 5.104292 2.055927 2.665797 4.098155 3.298382 4.779889 4.511378 2.115665 2.598481 5.449238 0.000000 6.211388 3.723130 1.851653 3.849242 6.648542 5.136603 2.597781 1.024103 4.141060 2.704165 2.061393 4.825803 3.327136 4.534314 6.309997 7.403591 5.475755 5.052980 0.000000 6.112110 2.299101 3.563515 5.235745 7.062363 5.868020 3.952385 1.018595 4.593750 3.402780 2.066653 4.755548 2.574539 3.958496 6.964294 8.256165 4.645439 6.046840 1.793474 0.000000 4.178597 8.347428 6.897500 4.857245 2.995324 2.942538 5.644799 7.941460 4.236375 5.441751 6.740507 4.729937 6.958762 6.135525 2.157305 1.105724 6.705845 3.099966 8.040126 8.798289 0.000000 4.831608 8.614844 6.917917 5.093017 2.624049 3.345045 5.792313 8.085203 4.603350 5.676883 6.956045 5.194828 7.251442 6.532704 2.150458 1.100206 7.144104 3.557032 8.111668 8.956976 1.786331 0.000000 4.896868 8.218655 5.753501 3.671838 3.308023 2.605590 4.631844 7.269094 3.998852 4.837079 6.252268 4.953143 6.813014 6.311528 2.199307 1.104270 7.101322 2.300678 7.158279 8.217262 1.786637 1.801172 0.000000 0.7257416 0.4267038 0.2829851 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= 170 170 170 170 170 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 6105 NPrTT= 32235 LenC2= 5512 LenP2D= 18759. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.83D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 170 170 170 170 170 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -897.170256155190 -897.192252172108 -0.021996016919 -896.157381369553 1.034870802556 -897.358681001454 -1.201299631901 -897.506759293193 -0.148078291739 -897.528452407449 -0.021693114256 -897.540828462164 -0.012376054715 -897.546686510812 -0.005858048648 -897.547625507289 -0.000938996477 -897.547690782523 -0.000065275234 -897.547707049248 -0.000016266725 -897.547711091702 -0.000004042455 -897.547717610373 -0.000006518671 -897.547720152815 -0.000002542442 -897.547736383386 -0.000016230571 -897.547736563456 -0.000000180070 -897.547736630844 -0.000000067388 -897.547736749335 -0.000000118491 -897.547736798082 -0.000000048747 -897.547736800818 -0.000000002736 -897.547736800927 -0.000000000109 -897.547736800979 -0.000000000051 -897.547736800961 0.000000000018 -897.547736801 23 8.948393389346e+02 -4.391031784436e+03 1.457415904813e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699037. IVT= 111512 IEndB= 111512 NGot= 402653184 MDV= 286633748 LenX= 286633748 LenY= 286603031 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.17616466e-01 1.80024925e-01 -4.32737224e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 9 9 8 8 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.027715993 -0.035792209 -0.022512842 -0.052948050 -0.020953273 0.003362447 -0.080764877 0.047361997 0.019256522 0.083814251 0.046577064 -0.018948495 0.018845979 -0.053785108 0.046252621 0.012169731 0.004371242 -0.004745929 -0.003530618 -0.073280715 -0.001112502 -0.014192738 0.006898593 0.001367067 0.006299469 0.014866251 -0.000496851 0.001180812 -0.021317962 -0.001144061 -0.000712801 0.000665842 -0.000156466 -0.028721120 0.014195492 0.007090274 0.035570322 0.029292099 -0.001206700 0.005180306 0.000697365 0.001033033 -0.020676679 0.054518783 -0.029029824 0.020007038 0.006119123 -0.001918996 -0.000057261 0.002852572 -0.000136914 -0.004436230 -0.011529097 0.005865160 0.009058222 -0.002711128 -0.000088584 -0.005248360 -0.011851617 -0.000886074 -0.002090089 0.001161151 -0.003752568 -0.003090017 -0.001421963 0.000407983 -0.003373284 0.003065498 0.001501699 0.083814251 0.025495846 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -897.583176013891 -897.583183662166 -0.000007648275 -897.583183562537 0.000000099628 -897.583183659515 -0.000000096978 -897.583183672749 -0.000000013233 -897.583183674208 -0.000000001460 -897.583183674395 -0.000000000186 -897.583183674402 -0.000000000008 -897.583183674411 -0.000000000008 -897.583183674 9 8.937260559050e+02 -4.356999018805e+03 1.441001356334e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699037. IVT= 111512 IEndB= 111512 NGot= 402653184 MDV= 286633748 LenX= 286633748 LenY= 286603031 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 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 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 V V V V V V V V V V V V V V V V V -24.312722 -24.293397 -18.814550 -18.814079 -18.753319 -14.228727 -14.053270 -14.052597 -10.024324 -10.021835 -10.019328 -10.017210 -10.005618 -10.003495 -9.960482 -9.911881 -1.140833 -1.126019 -1.120246 -0.969034 -0.962937 -0.899644 -0.881539 -0.818870 -0.775104 -0.718932 -0.686427 -0.669451 -0.606498 -0.596576 -0.560473 -0.547320 -0.523042 -0.504525 -0.489208 -0.484444 -0.483531 -0.481252 -0.458091 -0.440240 -0.435191 -0.427098 -0.414804 -0.408709 -0.405440 -0.371941 -0.365233 -0.364884 -0.357023 -0.345799 -0.339751 -0.306889 -0.286868 -0.281558 -0.276720 -0.262061 -0.244716 -0.219140 -0.211376 -0.152418 -0.074301 -0.059401 -0.030757 -0.012365 0.031229 0.048421 0.064009 0.069550 0.089399 0.103233 0.110470 0.125357 0.128596 0.132522 0.146209 0.155840 0.173324 0.179934 0.189928 0.195839 0.217792 0.227111 0.236277 0.239817 0.246790 0.260446 0.264031 0.286522 0.290326 0.309915 0.313193 0.322884 0.330954 0.335789 0.345945 0.355011 0.356499 0.366972 0.376826 0.384571 0.400061 0.404048 0.422669 0.452398 0.456539 0.476219 0.488799 0.492523 0.502566 0.524021 0.541375 0.551531 0.562502 0.570173 0.598253 0.603042 0.623001 0.634225 0.649636 0.686838 0.701955 0.719022 0.754026 0.765458 0.788669 0.793966 0.822689 0.833284 0.859063 0.868606 0.889467 0.909267 0.920023 0.937440 0.948546 0.965133 0.979386 0.985119 1.009599 1.048370 1.061730 1.063433 1.084054 1.087300 1.106284 1.148665 1.182732 1.218794 1.271259 1.280274 1.351151 1.399630 1.476117 1.552129 1.659103 1.716946 1.899438 1.977563 22.194319 22.395237 22.505584 22.527617 22.594499 22.596917 22.624885 22.715230 31.326437 31.451088 31.492479 41.438487 41.523412 41.543891 52.947960 52.993447 37.167890 37.167279 29.116885 29.116937 29.117124 22.047440 22.044216 22.045564 15.955768 15.958925 15.956336 15.955667 15.954640 15.955590 15.952967 15.954964 3.660404 3.647792 2.462050 2.494007 2.749286 1.924693 2.123652 1.801762 1.999906 1.858250 1.816932 1.760698 1.894220 2.003891 1.734178 1.501597 2.437644 1.802471 2.016221 1.722961 2.206324 1.955727 2.316609 1.838723 1.958336 1.861628 1.828720 1.287626 2.331076 1.551327 2.050126 2.860950 1.994367 1.962191 2.561845 1.951734 1.901576 2.410861 2.288745 2.470540 2.043090 2.413348 1.936756 2.454898 2.008017 1.947480 2.182974 2.817075 2.517569 2.760351 2.112772 2.219061 1.934020 1.661354 1.576200 1.874993 2.015036 2.438338 1.395319 1.086915 1.912369 2.279192 1.966190 1.591225 1.553896 1.467631 1.736757 2.026376 1.869268 1.276957 1.305163 1.784637 1.430623 1.750461 2.209174 1.930218 2.292294 1.633697 2.265329 2.496903 2.089933 2.348644 2.492369 1.803860 1.850669 2.303017 1.931101 2.332393 2.091228 2.152910 2.093535 2.029699 3.146946 2.707476 2.539019 2.275328 2.438443 2.627911 2.547625 2.002194 2.481691 2.548912 2.563704 2.425404 2.335282 2.106306 2.659347 2.484997 2.529588 2.683615 2.727390 2.832975 2.929039 2.720970 3.155516 3.004644 2.777592 3.004318 2.847467 2.957543 2.975234 3.067804 2.897957 2.952707 2.763383 2.829198 2.834628 3.093527 3.037455 3.113848 2.987145 2.779181 3.025283 2.950363 3.838799 3.775083 3.778051 4.910922 5.118886 5.336136 6.365490 6.451971 57.412196 57.405838 57.406710 57.411765 57.396166 57.389300 57.395655 57.382709 80.065712 80.070965 80.073163 105.851923 105.843173 105.842176 135.435686 135.431725 8.937260559050D+02 PT3140.100S 2017-12-16T20:24:15.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 F F O O O N N N C C C C C C C C H H H H H H H -0.135621 -0.170765 -0.235680 -0.232776 -0.173351 -0.480244 0.055199 -0.660139 0.158309 0.169350 0.131916 0.337519 0.249005 -0.539999 0.223405 -0.809844 0.286734 0.362485 0.378180 0.330184 0.244980 0.262083 0.249071 0.00000 -14.22873 -14.05327 -14.05260 -10.02432 -10.02184 -10.01933 -10.01721 -10.00562 -10.00349 -9.96048 -9.91188 -1.14083 -1.12602 -1.12025 -0.96903 -0.96294 -0.89964 -0.88154 -0.81887 -0.77510 -0.71893 -0.68643 -0.66945 -0.60650 -0.59658 -0.56047 -0.54732 -0.52304 -0.50453 -0.48921 -0.48444 -0.48353 -0.48125 -0.45809 -0.44024 -0.43519 -0.42710 -0.41480 -0.40871 -0.40544 -0.37194 -0.36523 -0.36488 -0.35702 -0.34580 -0.33975 -0.30689 -0.28687 -0.28156 -0.27672 -0.26206 -0.24472 -0.21914 -0.21138 -0.15242 -0.07430 -0.05940 -0.03076 -0.01237 0.03123 0.04842 0.06401 0.06955 0.08940 0.10323 0.11047 0.12536 0.12860 0.13252 0.14621 0.15584 0.17332 0.17993 0.18993 0.19584 0.21779 0.22711 0.23628 0.23982 0.24679 0.26045 0.26403 0.28652 0.29033 0.30992 0.31319 0.32288 0.33095 0.33579 0.34595 0.35501 0.35650 0.36697 0.37683 0.38457 0.40006 0.40405 0.42267 0.45240 0.45654 0.47622 0.48880 0.49252 0.50257 0.52402 0.54137 0.55153 0.56250 0.57017 0.59825 0.60304 0.62300 0.63422 0.64964 0.68684 0.70195 0.71902 0.75403 0.76546 0.78867 0.79397 0.82269 0.83328 0.85906 0.86861 0.88947 0.90927 0.92002 0.93744 0.94855 0.96513 0.97939 0.98512 1.00960 1.04837 1.06173 1.06343 1.08405 1.08730 1.10628 1.14867 1.18273 1.21879 1.27126 1.28027 1.35115 1.39963 1.47612 1.55213 1.65910 1.71695 1.89944 1.97756 22.19432 22.39524 22.50558 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13100 0.86128 1.02857 0.91833 1.21392 1.32518 1.37495 0.38621 0.44168 0.48378 1.13099 0.86132 1.02536 0.92120 1.16361 1.35044 1.40126 0.37961 0.46403 0.50488 1.13272 0.85889 0.98350 0.94151 0.99652 1.23781 1.06402 0.25736 0.40037 0.37912 1.13272 0.85889 0.98358 0.94169 0.98866 1.23867 1.07092 0.25456 0.40229 0.37856 1.13254 0.85915 0.97760 0.85971 1.30734 1.04424 1.02049 0.43473 0.26362 0.31568 1.15918 0.83106 0.82495 0.75922 0.95469 1.04445 1.11503 0.09953 0.25083 0.40478 1.15963 0.83053 0.88858 0.65359 0.94479 0.99184 0.97773 0.08139 0.16670 0.27611 1.15907 0.83130 0.82029 0.76786 0.96087 1.03246 1.15297 0.17747 0.24620 0.49442 1.17428 0.81407 0.75570 0.33414 0.85118 0.90990 0.83670 -0.09769 0.05501 0.18283 1.17421 0.81402 0.74782 0.38798 0.91832 0.76735 0.92342 -0.13112 -0.06314 0.23176 1.17434 0.81403 0.76407 0.33901 0.87190 0.91144 0.80525 -0.04544 0.04078 0.18050 1.17438 0.81399 0.76963 0.30418 0.77411 0.87493 0.87273 -0.00800 -0.07671 0.18133 1.17437 0.81399 0.76827 0.32072 0.74634 0.87521 0.90575 0.00616 -0.04977 0.20119 1.17430 0.81411 0.75019 0.57783 0.89999 0.96411 0.78732 0.16045 0.16029 0.23390 1.17461 0.81417 0.79775 0.25413 0.86475 0.82971 0.76204 0.09624 0.06482 0.12454 1.17418 0.81432 0.72627 0.71844 0.88913 0.90823 0.94431 0.16972 0.18466 0.24054 0.50090 0.20905 0.47082 0.18000 0.46691 0.15803 0.48585 0.17119 0.50210 0.24171 0.50454 0.23586 0.50786 0.26210 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 F F O O O N N N C C C C C C C C H H H H H H H -0.164890 -0.202698 -0.251845 -0.250562 -0.215102 -0.443726 0.029112 -0.642915 0.183873 0.229384 0.144119 0.319435 0.237787 -0.522491 0.217242 -0.769799 0.290045 0.349177 0.375057 0.342964 0.256190 0.259598 0.230044 0.00000 -8.47926502e-01 2.17939433e-02 -5.23483817e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1552 0.0554 -1.3306 2.5335 -77.6027 -102.1721 -93.5129 9.2486 -4.9870 2.4899 13.4932 -11.0762 -2.4170 9.2486 -4.9870 2.4899 -21.8614 -78.6610 -4.0639 2.0838 40.1290 -7.1530 -6.8818 -3.0347 -3.9984 4.6213 -2343.5874 -1574.9610 -192.6829 -30.2146 -79.4366 3.7189 -22.2373 -14.3803 -27.7568 -750.9547 -504.4091 -281.0389 16.8276 1.9660 -5.1952 0 -897.5831837 5.106E-9 1.005E-5 10.0318466,-8.2348983,-1.7969482,6.876096,-3.7077395,1.8511732 C01 [X(C8H7F2N3O3)] -0.8479265 0.0217939 -0.5234838 @ -0.000020272 0.000009115 0.000004244 0.000002239 0.000005540 -0.000000680 0.000015324 -0.000001405 -0.000006558 0.000026134 0.000019311 -0.000009055 0.000007209 -0.000001762 0.000007241 0.000013569 -0.000005857 0.000004672 -0.000039520 -0.000012565 0.000018119 0.000004554 -0.000000101 -0.000001400 -0.000016718 -0.000001234 0.000004115 0.000006737 0.000000809 0.000001276 -0.000003359 0.000002283 0.000000195 0.000021061 -0.000015906 -0.000009004 -0.000006433 0.000000377 -0.000001022 -0.000004075 0.000005380 0.000001214 -0.000010316 0.000002408 -0.000016196 -0.000004037 -0.000012569 -0.000020469 -0.000004548 0.000001064 -0.000001261 0.000002639 0.000003989 -0.000004481 -0.000000490 0.000001620 0.000003660 -0.000000675 0.000004922 0.000000212 0.000003279 -0.000002395 0.000010695 0.000004472 -0.000001034 0.000004907 0.000003226 -0.000001988 0.000009574 224.10070639999986 AuxInfo=1/0/N:16,14,15,13,12,11,9,10,2,1,8,6,7,5,3,4/E:(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,14.1,15.1,16.1/rA:23FFO1O1O1NNNC3C3C3C3C3C3C3CHHHHHHH/rB:;;;;;s3s4;;s6;s7s9;s8s10;s1s9;s2s11;s12s13;s5s6;s15;s14;s6;s8;s8;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000235929 EM64L-G09RevD.01 16-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C8H7F2N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.10070639999986 0 1 AuxInfo=1/0/N:16,14,15,13,12,11,9,10,2,1,8,6,7,5,3,4/E:(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,14.1,15.1,16.1/rA:23FFO1O1O1NNNC3C3C3C3C3C3C3CHHHHHHH/rB:;;;;;s3s4;;s6;s7s9;s8s10;s1s9;s2s11;s12s13;s5s6;s15;s14;s6;s8;s8;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5704.inp" -scrdir="/scratch/" chk=000235929-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 000235929 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 19 19 16 16 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 0 0 0 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000079 0.000030 0.006358 0.002618 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.790401e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1124.6884543765 174 412 174 59 59 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 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.10070639999986 AuxInfo=1/0/N:16,14,15,13,12,11,9,10,2,1,8,6,7,5,3,4/E:(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,14.1,15.1,16.1/rA:23FFO1O1O1NNNC3C3C3C3C3C3C3CHHHHHHH/rB:;;;;;s3s4;;s6;s7s9;s8s10;s1s9;s2s11;s12s13;s5s6;s15;s14;s6;s8;s8;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.813988 0.000000 6.078992 5.077673 0.000000 5.121583 6.042820 2.267773 0.000000 2.690994 6.307931 5.996842 4.748732 0.000000 2.822847 5.644953 4.214261 2.619996 2.351888 0.000000 4.925492 4.893960 1.307394 1.307490 4.860187 2.930885 0.000000 5.608170 2.701838 2.602314 4.226214 6.349101 5.001420 2.937022 0.000000 2.427428 4.241129 3.689918 2.843414 2.901753 1.406347 2.510202 3.811127 0.000000 3.727832 3.712884 2.381032 2.385670 4.143545 2.504633 1.445520 2.501902 1.453127 0.000000 4.242489 2.405796 2.805310 3.673355 5.094368 3.821554 2.489497 1.370595 2.527211 1.447187 0.000000 1.396811 3.696223 4.822665 4.230753 2.995728 2.444918 3.769600 4.217881 1.409425 2.443199 2.849940 0.000000 3.653445 1.411443 4.226034 4.809691 5.034422 4.234088 3.763279 2.405683 2.829895 2.438605 1.426230 2.396589 0.000000 2.393850 2.421415 5.067629 5.066589 4.175738 3.751650 4.288732 3.701834 2.476941 2.844961 2.484128 1.408866 1.385594 0.000000 2.931091 6.505735 5.391658 3.794421 1.256922 1.418879 4.172525 6.141250 2.500792 3.718681 4.923619 3.065434 5.130474 4.413767 0.000000 4.193377 7.958422 6.204378 4.258716 2.455970 2.456447 5.009008 7.369445 3.803864 4.896005 6.225429 4.486899 6.563197 5.871706 1.522617 0.000000 2.618970 2.674775 6.138879 6.132252 4.681400 4.620651 5.380398 4.570978 3.459651 3.937339 3.471892 2.177554 2.165928 1.092719 5.096511 6.542787 0.000000 3.765972 6.171724 3.828948 1.847291 3.229875 1.030401 2.568235 5.104292 2.055927 2.665797 4.098155 3.298382 4.779889 4.511378 2.115665 2.598481 5.449238 0.000000 6.211388 3.723130 1.851653 3.849242 6.648542 5.136603 2.597781 1.024103 4.141061 2.704165 2.061394 4.825803 3.327136 4.534314 6.309997 7.403591 5.475755 5.052980 0.000000 6.112110 2.299102 3.563514 5.235744 7.062362 5.868020 3.952385 1.018594 4.593750 3.402780 2.066653 4.755548 2.574540 3.958496 6.964293 8.256165 4.645439 6.046839 1.793473 0.000000 4.178597 8.347428 6.897500 4.857245 2.995324 2.942538 5.644799 7.941460 4.236374 5.441750 6.740506 4.729937 6.958762 6.135525 2.157305 1.105724 6.705846 3.099966 8.040126 8.798289 0.000000 4.831608 8.614844 6.917918 5.093017 2.624049 3.345046 5.792313 8.085203 4.603350 5.676883 6.956045 5.194828 7.251442 6.532704 2.150459 1.100206 7.144105 3.557032 8.111669 8.956977 1.786332 0.000000 4.896868 8.218656 5.753502 3.671838 3.308024 2.605590 4.631844 7.269095 3.998852 4.837079 6.252269 4.953144 6.813015 6.311528 2.199308 1.104270 7.101323 2.300679 7.158280 8.217262 1.786637 1.801172 0.000000 C8H7F2N3O3 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 0 0 0 0 224.10070639999986 AuxInfo=1/0/N:16,14,15,13,12,11,9,10,2,1,8,6,7,5,3,4/E:(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,14.1,15.1,16.1/rA:23FFO1O1O1NNNC3C3C3C3C3C3C3CHHHHHHH/rB:;;;;;s3s4;;s6;s7s9;s8s10;s1s9;s2s11;s12s13;s5s6;s15;s14;s6;s8;s8;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.7257417 0.4267038 0.2829852 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= 6105 NPrTT= 32235 LenC2= 5512 LenP2D= 18759. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.83D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 170 170 170 170 170 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -897.184870219514 -897.212525690677 -0.027655471164 -896.374257494479 0.838268196199 -897.345629226622 -0.971371732143 -897.509281820165 -0.163652593543 -897.564894586508 -0.055612766343 -897.577262602352 -0.012368015844 -897.580563835854 -0.003301233502 -897.582828373865 -0.002264538011 -897.583092980447 -0.000264606582 -897.583127266170 -0.000034285723 -897.583134749123 -0.000007482953 -897.583141689554 -0.000006940431 -897.583185195217 -0.000043505663 -897.583183597021 0.000001598196 -897.583185649274 -0.000002052253 -897.583185619253 0.000000030021 -897.583185760836 -0.000000141583 -897.583185804683 -0.000000043847 -897.583185807683 -0.000000003001 -897.583185807744 -0.000000000060 -897.583185807778 -0.000000000034 -897.583185808 22 8.937260397110e+02 -4.356999104610e+03 1.441001424715e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699321. IVT= 111796 IEndB= 111796 NGot= 402653184 MDV= 286633464 LenX= 286633464 LenY= 286602747 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= 15225 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652776 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118594582. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 9.42D-15 1.39D-09 XBig12= 1.03D+03 2.54D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 9.42D-15 1.39D-09 XBig12= 6.38D+02 5.68D+00. 69 vectors produced by pass 2 Test12= 9.42D-15 1.39D-09 XBig12= 2.41D+00 1.70D-01. 69 vectors produced by pass 3 Test12= 9.42D-15 1.39D-09 XBig12= 1.52D-03 3.70D-03. 63 vectors produced by pass 4 Test12= 9.42D-15 1.39D-09 XBig12= 3.40D-07 4.69D-05. 13 vectors produced by pass 5 Test12= 9.42D-15 1.39D-09 XBig12= 4.43D-11 1.46D-06. 3 vectors produced by pass 6 Test12= 9.42D-15 1.39D-09 XBig12= 1.82D-14 2.95D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 355 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 197.121 2.280 148.109 -7.775 -2.256 62.559 480.921 14.035 358.951 -49.689 -14.850 117.330 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1072.100S 2017-12-16T20:28:57.000+01:00 -24.31272 -24.29339 -18.81456 -18.81408 -18.75332 -14.22873 -14.05327 -14.05260 -10.02432 -10.02184 -10.01932 -10.01721 -10.00562 -10.00349 -9.96048 -9.91188 -1.14083 -1.12602 -1.12025 -0.96904 -0.96294 -0.89964 -0.88154 -0.81887 -0.77510 -0.71893 -0.68643 -0.66945 -0.60650 -0.59657 -0.56047 -0.54732 -0.52304 -0.50452 -0.48921 -0.48445 -0.48353 -0.48125 -0.45809 -0.44024 -0.43519 -0.42710 -0.41480 -0.40871 -0.40544 -0.37194 -0.36523 -0.36488 -0.35702 -0.34580 -0.33975 -0.30689 -0.28687 -0.28156 -0.27672 -0.26206 -0.24472 -0.21914 -0.21137 -0.15242 -0.07430 -0.05940 -0.03076 -0.01236 0.03124 0.04842 0.06401 0.06955 0.08940 0.10323 0.11047 0.12536 0.12860 0.13252 0.14621 0.15584 0.17332 0.17994 0.18993 0.19582 0.21780 0.22711 0.23626 0.23983 0.24679 0.26045 0.26405 0.28653 0.29031 0.30991 0.31320 0.32289 0.33094 0.33579 0.34595 0.35502 0.35649 0.36696 0.37683 0.38456 0.40007 0.40404 0.42266 0.45240 0.45654 0.47621 0.48879 0.49253 0.50257 0.52402 0.54139 0.55152 0.56251 0.57018 0.59825 0.60304 0.62301 0.63422 0.64962 0.68686 0.70194 0.71901 0.75404 0.76548 0.78866 0.79397 0.82270 0.83329 0.85907 0.86862 0.88947 0.90927 0.92004 0.93745 0.94855 0.96515 0.97940 0.98512 1.00960 1.04837 1.06172 1.06343 1.08405 1.08735 1.10628 1.14869 1.18275 1.21880 1.27125 1.28026 1.35117 1.39962 1.47610 1.55211 1.65910 1.71694 1.89943 1.97755 22.19432 22.39523 22.50559 22.52762 22.59450 22.59692 22.62489 22.71523 31.32644 31.45108 31.49248 41.43848 41.52341 41.54388 52.94796 52.99345 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 F F O O O N N N C C C C C C C C H H H H H H H -0.164894 -0.202693 -0.251836 -0.250542 -0.215101 -0.443709 0.029099 -0.642970 0.183861 0.229419 0.144101 0.319467 0.237754 -0.522494 0.217204 -0.769779 0.290052 0.349160 0.375073 0.342997 0.256196 0.259595 0.230038 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 15 16 F F O O O N N N C C C C C C C C -0.164894 -0.202693 -0.251836 -0.250542 -0.215101 -0.094548 0.029099 0.075100 0.183861 0.229419 0.144101 0.319467 0.237754 -0.232442 0.217204 -0.023950 0.00000 -8.45253234e-01 5.41985986e-02 -5.25430178e-01 1.97120633e+02 2.27955873e+00 1.48108786e+02 -7.77493663e+00 -2.25579946e+00 6.25585202e+01 -4.7346 -4.1135 0.0006 0.0009 0.0012 6.9048 52.7999 59.0442 71.5200 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 52.7891 59.0378 71.5177 84.8850 107.2301 122.8308 172.5923 205.3657 243.3457 287.8167 295.1586 301.9364 331.4199 368.2258 379.9064 397.1040 408.9900 442.2372 475.1705 501.4789 557.5013 567.4981 580.4220 651.2662 653.1928 666.4899 689.3517 699.0756 703.2046 734.1634 789.9518 859.9841 867.0189 884.1736 960.0304 988.5594 1038.6650 1088.1717 1110.3796 1166.1956 1194.7139 1228.0394 1249.3906 1286.1055 1341.4604 1381.6738 1385.2867 1421.5376 1447.1015 1464.6915 1481.4891 1520.2723 1562.0594 1591.3273 1634.6227 1646.5641 2994.9707 3082.4207 3129.7606 3194.1813 3396.0895 3444.1172 3641.9377 1.8430 1.9845 6.2093 3.9276 9.6341 8.3811 8.4853 10.1521 8.6403 10.5330 6.4793 6.6917 6.4162 3.6920 9.3418 8.5573 12.1737 6.0007 4.6998 6.1601 1.1611 4.2687 3.9994 6.2896 4.9301 5.3509 3.2782 1.1829 4.3118 2.3294 5.4873 1.5132 4.1732 4.8386 4.8738 1.7803 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