Gaussian 09 GINC-KIMIK2024 CBGUSER 000179229 EM64L-G09RevD.01 8-Oct-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 391.06304159999974 0 1 AuxInfo=1/0/N:22,24,23,20,17,21,18,19,12,13,11,6,7,1,8,9,10,2,3,4,5,16,15,14/E:(9,10)(12,13)(15,16,17)(18,19)(20,21)/CRV:2.3,3.3/rA:27FFFFFFFFFFFFFOOOCCCCCCC3C3HHH/rB:;;;;;;;;;;;;;;;s1s14;s2s3s14;s4s5s15s17;s6s7s18;s8s9s10s17;s16s20;s11s15;s12s13s23;s22;s22;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1587.inp" -scrdir="/scratch/" chk=000179229.chk nprocshared=4 mem=7GB #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 000179229 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 19 19 19 19 19 19 19 19 19 19 19 19 19 16 16 16 12 12 12 12 12 12 12 12 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 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 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 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 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 R24 R25 R26 1 2 3 4 5 6 7 8 9 10 11 12 13 14 14 15 15 16 16 17 17 18 20 22 22 23 17 18 18 19 19 20 20 21 21 21 23 24 24 17 18 19 23 22 27 19 21 20 22 25 26 24 1.3402 1.3373 1.332 1.3342 1.3347 1.3512 1.3479 1.3353 1.335 1.3347 1.318 1.3145 1.3142 1.4119 1.4107 1.4099 1.3766 1.4136 0.9872 1.5709 1.5668 1.5724 1.5473 1.1134 1.1093 1.3399 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A37 A38 A39 A40 A41 A42 A43 A44 A45 17 19 22 1 1 1 14 14 19 2 2 2 3 3 14 4 4 4 5 5 15 6 6 6 7 7 18 8 8 8 9 9 10 16 16 16 20 20 25 11 11 15 12 12 13 14 15 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 18 23 27 14 19 21 19 21 21 3 14 20 14 20 20 5 15 17 15 17 17 7 18 22 18 22 22 9 10 17 10 17 17 20 25 26 25 26 26 15 24 24 13 23 23 125.4971 119.5099 111.21 110.1386 110.3049 111.2261 101.6343 109.3372 113.7799 104.6901 107.2811 114.0021 109.9003 116.1066 104.6095 104.8096 109.959 111.558 109.4718 114.4575 106.5842 102.4342 108.2234 111.5173 108.9288 112.0749 113.0709 105.7875 105.2428 113.5945 105.6737 111.1347 114.6743 110.1395 103.3541 111.8747 111.1766 110.4683 109.6426 110.4385 125.494 123.8928 108.3205 126.2542 125.3655 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D47 D48 D49 D50 D51 D52 D53 D54 18 18 18 17 17 17 23 23 23 19 19 27 27 27 1 1 1 14 14 14 21 21 21 1 1 1 14 14 14 19 19 19 2 2 2 3 3 3 14 14 14 6 6 6 7 7 7 18 18 18 11 11 15 15 14 14 14 14 14 14 15 15 15 15 15 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 23 23 23 23 17 17 17 18 18 18 19 19 19 23 23 22 22 22 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 24 24 24 24 1 19 21 2 3 20 4 5 17 11 24 20 25 26 4 5 15 4 5 15 4 5 15 8 9 10 8 9 10 8 9 10 6 7 22 6 7 22 6 7 22 16 25 26 16 25 26 16 25 26 12 13 12 13 -31.7145 -148.6425 90.7902 70.2204 -43.0496 -168.3584 63.2915 -51.3436 -175.6412 -83.9494 100.6269 -73.3804 167.7694 49.8904 -154.3686 -35.5773 85.5909 -37.5615 81.2298 -157.6021 79.836 -161.3727 -40.2045 -97.3519 143.4953 23.7376 140.7959 21.6431 -98.1146 27.9547 -91.1981 149.0442 -171.6785 -61.0348 64.2689 -49.8531 60.7906 -173.9056 71.4426 -177.9137 -52.6099 64.2731 178.2207 -59.8151 -49.9096 64.0379 -173.9978 -173.498 -59.5504 62.4138 -3.4692 179.6754 171.2621 -5.5933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 135 162 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 27 27 27 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= 11325 NPrTT= 61239 LenC2= 9105 LenP2D= 29000. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 1.98D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00214 0.00233 0.00301 0.00433 0.00640 0.00681 0.01542 0.01615 0.02003 0.02663 0.02887 0.02889 0.04928 0.04983 0.05437 0.05950 0.06861 0.07421 0.07943 0.08118 0.08494 0.08540 0.08629 0.10024 0.11440 0.11732 0.13546 0.13823 0.16026 0.16664 0.18404 0.19049 0.19380 0.20950 0.21413 0.21985 0.23091 0.24114 0.24380 0.24551 0.24926 0.24985 0.25023 0.25071 0.25111 0.25289 0.25888 0.26447 0.27303 0.27877 0.31418 0.32285 0.32653 0.33238 0.36820 0.41680 0.43045 0.43849 0.45113 0.49113 0.49777 0.50059 0.53273 0.55636 0.55837 0.56938 0.57338 0.57861 0.58335 0.58498 0.58744 0.59301 0.61911 0.62874 0.63357 RFO step: Lambda=-6.34208587D-08. 1 2 0.00057657 0.00000040 0.00000012 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 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 A37 A38 A39 A40 A41 A42 A43 A44 A45 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 D47 D48 D49 D50 D51 D52 D53 D54 2.68832 2.68718 2.66536 2.68236 2.67893 2.71298 2.67831 2.64904 2.64216 2.63368 2.61929 2.58822 2.59001 2.70473 2.68789 2.67325 2.64080 2.73641 1.87404 2.97254 3.01539 2.94659 2.90837 2.08028 2.09471 2.55031 2.15642 2.06434 1.91681 1.95658 1.88473 1.87731 1.80952 1.95906 1.97658 1.85759 1.92871 1.90056 1.95466 1.95356 1.86893 1.84640 1.96028 1.91543 1.92680 1.91833 1.89628 1.85890 1.87402 1.90501 1.86597 1.94810 2.00495 1.88308 1.87720 1.93774 1.89908 1.92571 1.93925 1.94172 1.85320 1.96895 1.90089 1.88878 1.90918 2.01228 2.12046 2.14337 1.96975 2.15473 2.15870 -0.76367 -2.79215 1.35161 1.26623 -0.80156 -2.94935 1.00245 -1.05364 3.12474 -1.53172 1.73584 -1.08017 3.13727 1.04630 2.96769 -1.29184 0.81819 -1.23698 0.78668 2.89671 0.89080 2.91446 -1.25870 -1.58446 2.61185 0.50392 2.53851 0.45164 -1.65629 0.49670 -1.59017 2.58508 -3.10577 -1.11656 1.05518 -1.05685 0.93236 3.10410 1.09162 3.08083 -1.03061 0.96814 3.00495 -1.20427 -1.08193 0.95487 3.02884 3.07344 -1.17294 0.90102 0.01901 -3.12370 3.02700 -0.11571 -0.00001 0.00000 0.00000 0.00004 -0.00003 -0.00001 0.00001 0.00011 0.00000 -0.00006 0.00003 0.00001 0.00002 -0.00008 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00003 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00003 0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00004 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00002 -0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 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 -0.00001 -0.00001 0.00002 0.00003 0.00002 0.00001 0.00002 0.00014 -0.00002 -0.00007 0.00004 0.00003 0.00002 -0.00015 0.00003 0.00000 -0.00005 0.00000 0.00000 0.00016 0.00011 -0.00001 0.00003 0.00000 0.00000 0.00001 0.00012 0.00002 -0.00003 -0.00003 0.00018 -0.00006 -0.00010 0.00009 -0.00007 0.00001 -0.00006 -0.00003 -0.00002 0.00005 0.00005 -0.00009 0.00013 -0.00014 -0.00002 0.00013 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00008 0.00004 -0.00002 -0.00008 0.00011 -0.00002 0.00000 0.00001 -0.00004 0.00003 0.00001 0.00004 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00014 -0.00004 0.00044 0.00048 0.00039 0.00027 0.00031 0.00018 0.00021 0.00009 -0.00017 -0.00011 -0.00013 -0.00033 -0.00044 -0.00039 -0.00033 -0.00045 -0.00040 -0.00033 -0.00044 -0.00040 0.00020 0.00019 0.00020 0.00022 0.00021 0.00022 0.00034 0.00033 0.00034 0.00000 0.00000 -0.00002 0.00003 0.00003 0.00001 0.00007 0.00007 0.00005 -0.00007 -0.00010 -0.00009 -0.00006 -0.00009 -0.00008 -0.00005 -0.00008 -0.00007 -0.00016 -0.00004 -0.00003 0.00008 0.00002 -0.00001 -0.00002 0.00003 -0.00005 -0.00003 0.00001 0.00011 0.00001 -0.00008 0.00003 0.00001 0.00002 -0.00011 0.00006 -0.00003 -0.00003 0.00000 -0.00001 0.00002 -0.00002 -0.00006 0.00001 0.00000 -0.00001 0.00000 0.00010 0.00006 0.00000 0.00000 -0.00005 -0.00011 0.00014 0.00006 -0.00003 0.00005 -0.00005 0.00003 0.00008 -0.00007 -0.00005 0.00006 -0.00010 0.00002 -0.00006 -0.00004 0.00012 0.00006 -0.00004 0.00005 -0.00003 -0.00001 -0.00003 0.00000 0.00006 -0.00006 0.00012 -0.00003 -0.00007 -0.00003 0.00003 0.00001 0.00000 -0.00003 0.00002 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00053 -0.00055 -0.00063 0.00065 0.00057 0.00063 0.00042 0.00046 0.00047 0.00028 0.00030 -0.00020 -0.00021 -0.00026 -0.00031 -0.00025 -0.00028 -0.00026 -0.00020 -0.00023 -0.00011 -0.00006 -0.00008 0.00025 0.00031 0.00023 0.00029 0.00035 0.00027 0.00009 0.00015 0.00007 -0.00012 -0.00008 -0.00013 -0.00007 -0.00003 -0.00009 -0.00005 -0.00001 -0.00006 0.00015 0.00017 0.00018 0.00004 0.00006 0.00007 0.00011 0.00013 0.00014 0.00004 -0.00014 0.00002 -0.00016 0.00001 -0.00001 0.00000 0.00006 -0.00003 -0.00002 0.00002 0.00024 0.00000 -0.00014 0.00007 0.00003 0.00003 -0.00026 0.00008 -0.00004 -0.00008 0.00000 -0.00001 0.00018 0.00009 -0.00007 0.00005 0.00000 -0.00001 0.00001 0.00022 0.00008 -0.00002 -0.00003 0.00013 -0.00017 0.00004 0.00015 -0.00011 0.00007 -0.00011 -0.00001 0.00006 -0.00001 0.00000 -0.00003 0.00003 -0.00012 -0.00008 0.00009 0.00011 0.00006 -0.00003 0.00006 -0.00003 -0.00002 -0.00003 0.00003 -0.00003 -0.00002 0.00010 -0.00012 0.00004 -0.00005 0.00003 0.00002 -0.00004 0.00000 0.00003 0.00006 -0.00005 0.00000 0.00001 0.00001 -0.00002 -0.00053 -0.00069 -0.00067 0.00109 0.00104 0.00102 0.00070 0.00077 0.00064 0.00049 0.00039 -0.00037 -0.00031 -0.00039 -0.00063 -0.00069 -0.00067 -0.00059 -0.00065 -0.00063 -0.00044 -0.00050 -0.00048 0.00045 0.00050 0.00043 0.00051 0.00056 0.00049 0.00043 0.00048 0.00041 -0.00011 -0.00007 -0.00015 -0.00004 0.00000 -0.00008 0.00002 0.00006 -0.00001 0.00008 0.00007 0.00009 -0.00002 -0.00003 -0.00001 0.00006 0.00005 0.00007 -0.00012 -0.00018 -0.00001 -0.00007 2.68833 2.68717 2.66536 2.68242 2.67890 2.71296 2.67834 2.64929 2.64216 2.63354 2.61936 2.58825 2.59005 2.70447 2.68797 2.67321 2.64072 2.73642 1.87403 2.97272 3.01548 2.94652 2.90842 2.08028 2.09469 2.55032 2.15664 2.06442 1.91679 1.95655 1.88486 1.87714 1.80956 1.95921 1.97648 1.85766 1.92860 1.90056 1.95472 1.95355 1.86893 1.84637 1.96031 1.91531 1.92672 1.91841 1.89639 1.85896 1.87399 1.90506 1.86594 1.94809 2.00491 1.88311 1.87718 1.93772 1.89918 1.92560 1.93929 1.94167 1.85323 1.96897 1.90086 1.88878 1.90921 2.01234 2.12041 2.14337 1.96976 2.15474 2.15868 -0.76421 -2.79284 1.35094 1.26733 -0.80052 -2.94833 1.00314 -1.05287 3.12539 -1.53123 1.73623 -1.08054 3.13696 1.04591 2.96706 -1.29253 0.81753 -1.23757 0.78603 2.89608 0.89036 2.91396 -1.25917 -1.58401 2.61235 0.50435 2.53902 0.45220 -1.65580 0.49713 -1.58969 2.58549 -3.10588 -1.11664 1.05503 -1.05689 0.93235 3.10403 1.09164 3.08089 -1.03063 0.96823 3.00502 -1.20419 -1.08195 0.95484 3.02882 3.07350 -1.17289 0.90109 0.01889 -3.12388 3.02699 -0.11578 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000109 0.000017 0.002310 0.000577 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.973253e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 4 5 6 7 8 9 10 11 12 13 14 14 15 15 16 16 17 17 18 20 22 22 23 17 18 18 19 19 20 20 21 21 21 23 24 24 17 18 19 23 22 27 19 21 20 22 25 26 24 1.4226 1.422 1.4105 1.4194 1.4176 1.4356 1.4173 1.4018 1.3982 1.3937 1.3861 1.3696 1.3706 1.4313 1.4224 1.4146 1.3975 1.448 0.9917 1.573 1.5957 1.5593 1.539 1.1008 1.1085 1.3496 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-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 A37 A38 A39 A40 A41 A42 A43 A44 A45 17 19 22 1 1 1 14 14 19 2 2 2 3 3 14 4 4 4 5 5 15 6 6 6 7 7 18 8 8 8 9 9 10 16 16 16 20 20 25 11 11 15 12 12 13 14 15 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 18 23 27 14 19 21 19 21 21 3 14 20 14 20 20 5 15 17 15 17 17 7 18 22 18 22 22 9 10 17 10 17 17 20 25 26 25 26 26 15 24 24 13 23 23 123.5538 118.2777 109.8253 112.104 107.9869 107.5618 103.6779 112.246 113.2498 106.4321 110.5068 108.8942 111.9936 111.9309 107.082 105.791 112.3157 109.7461 110.3973 109.912 108.6491 106.5071 107.3736 109.1488 106.9122 111.6181 114.8749 107.8927 107.5558 111.0241 108.8095 110.3352 111.1109 111.2525 106.1804 112.8124 108.9132 108.2191 109.3878 115.295 121.4935 122.8061 112.8586 123.4569 123.6845 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D46 D47 D48 D49 D50 D51 D52 D53 18 18 18 17 17 17 23 23 23 19 19 27 27 27 1 1 1 14 14 14 21 21 21 1 1 1 14 14 14 19 19 19 2 2 2 3 3 3 14 14 14 6 6 6 7 7 7 18 18 18 11 11 15 14 14 14 14 14 14 15 15 15 15 15 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 23 23 23 17 17 17 18 18 18 19 19 19 23 23 22 22 22 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 24 24 24 1 19 21 2 3 20 4 5 17 11 24 20 25 26 4 5 15 4 5 15 4 5 15 8 9 10 8 9 10 8 9 10 6 7 22 6 7 22 6 7 22 16 25 26 16 25 26 16 25 26 12 13 12 -43.7552 -159.9781 77.4418 72.5499 -45.9258 -168.9852 57.436 -60.3688 179.0347 -87.761 99.456 -61.8895 179.7523 59.9488 170.036 -74.0169 46.8791 -70.8739 45.0732 165.9692 51.039 166.9861 -72.118 -90.7831 149.6482 28.8725 145.4458 25.8771 -94.8986 28.4585 -91.1102 148.1142 -177.9474 -63.9745 60.4574 -60.5528 53.4202 177.852 62.5453 176.5183 -59.0499 55.4706 172.1708 -68.9998 -61.9901 54.7101 173.5395 176.0951 -67.2047 51.6247 1.0891 -178.9747 173.4343 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 391.06304159999974 AuxInfo=1/0/N:22,24,23,20,17,21,18,19,12,13,11,6,7,1,8,9,10,2,3,4,5,16,15,14/E:(9,10)(12,13)(15,16,17)(18,19)(20,21)/CRV:2.3,3.3/rA:27FFFFFFFFFFFFFOOOCCCCCCC3C3HHH/rB:;;;;;;;;;;;;;;;s1s14;s2s3s14;s4s5s15s17;s6s7s18;s8s9s10s17;s16s20;s11s15;s12s13s23;s22;s22;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.707228 0.000000 2.853773 2.113304 0.000000 3.509082 4.358887 4.701279 0.000000 2.696785 3.854269 4.829523 2.114673 0.000000 4.825650 3.562037 2.785743 4.558711 5.619624 0.000000 5.124252 2.851361 2.882022 5.655164 6.057989 2.103967 0.000000 3.184150 5.311839 4.460312 3.388839 4.035026 5.403014 6.740507 0.000000 3.468383 4.483744 3.217228 3.343493 4.538404 3.450897 5.068292 2.129576 0.000000 2.658109 4.378402 2.971310 4.481201 4.761620 4.691884 5.682479 2.121687 2.127553 0.000000 5.165113 6.909696 7.074225 2.877228 3.557985 7.218482 8.480246 3.777832 4.943949 5.716660 0.000000 6.103012 8.118704 8.672410 5.007548 4.362975 9.435594 10.292388 5.562381 7.183728 7.249467 2.883216 0.000000 4.457188 6.632406 7.241268 4.600145 3.284970 8.527673 9.107190 4.741960 6.372692 5.947104 3.579464 2.130955 0.000000 2.256666 2.213359 2.245770 2.496986 2.945491 2.814488 3.544403 3.520979 2.563207 3.227703 5.098611 6.873011 5.761330 0.000000 3.015049 5.123489 5.206399 2.247716 2.241419 6.028328 7.047982 2.281162 3.625450 3.821592 2.213430 3.625789 2.871097 3.506130 0.000000 6.237554 4.314027 4.891566 5.109334 5.966167 2.879568 2.764216 7.345770 5.742861 7.058497 7.892416 9.911831 9.226313 4.160804 7.127772 0.000000 1.340168 2.977161 2.826528 2.405862 2.446517 4.052074 4.837246 2.431558 2.396946 2.445879 4.339856 5.873269 4.625778 1.411927 2.391683 5.543656 0.000000 2.773603 1.337263 1.332045 3.859230 4.012593 2.372102 2.379969 4.597291 3.364976 3.666309 6.501546 8.136566 6.839400 1.410651 4.812994 3.833098 2.509287 0.000000 2.392707 3.907848 4.280092 1.334190 1.334703 4.938733 5.787677 2.816863 3.298907 3.759181 3.019789 4.562197 3.653326 2.314300 1.409938 5.804708 1.570936 3.632625 0.000000 4.273202 2.443635 2.467819 4.337140 4.950142 1.351158 1.347878 5.613631 3.980571 4.865601 7.160597 9.080382 8.023808 2.362481 5.825284 2.428684 3.736893 1.572399 4.565599 0.000000 2.402351 4.138869 3.132849 3.196787 3.797996 4.242877 5.458996 1.335261 1.334993 1.334731 4.542007 6.357320 5.287105 2.431744 2.776502 6.326245 1.566783 3.333633 2.628227 4.398745 0.000000 4.842561 3.069530 3.806352 3.965139 4.644305 2.398637 2.403866 6.146501 4.724076 5.866227 6.825302 8.721755 7.899558 2.820255 5.847240 1.413562 4.189622 2.602589 4.492080 1.547317 5.112008 0.000000 4.249684 6.242015 6.530989 2.850710 2.747935 7.152436 8.177995 3.419370 4.841483 5.155733 1.317972 2.367751 2.358125 4.685445 1.376617 7.923439 3.705735 6.022139 2.407306 6.922960 4.111496 6.710685 0.000000 4.794735 6.878207 7.372718 3.980959 3.227893 8.260568 9.085691 4.422619 6.011191 5.996754 2.362837 1.314479 1.314195 5.636613 2.397397 8.901367 4.584213 6.879243 3.344955 7.892671 5.117096 7.650716 1.339885 0.000000 4.850529 2.818410 4.142647 4.285227 4.475281 3.353436 2.745016 6.634332 5.454689 6.324401 7.095799 8.673174 7.747336 3.188342 6.047926 1.991224 4.444186 2.869026 4.641454 2.208777 5.610825 1.113446 6.842115 7.624686 0.000000 4.623403 3.474340 4.089947 3.015016 4.024106 2.693564 3.344331 5.510261 4.238845 5.598556 5.823957 7.853001 7.221572 2.522146 5.064588 2.096940 3.750345 2.879247 3.762941 2.196628 4.642834 1.109299 5.828072 6.832002 1.816782 0.000000 6.594034 4.919604 5.140543 5.186283 6.355459 2.703110 3.180428 7.279808 5.548672 7.080007 7.869520 10.103258 9.543249 4.394728 7.246140 0.987151 5.747288 4.201533 6.010433 2.738326 6.316661 1.995570 8.036914 9.111192 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244 245 246 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|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -24.36194 -24.35962 -24.35336 -24.35227 -24.35207 -24.34752 -24.34499 -24.34379 -24.34299 -24.34110 -24.33844 -24.32275 -24.31706 -18.87620 -18.87223 -18.79658 -10.20012 -10.19393 -10.18136 -10.15141 -10.11644 -10.11606 -10.09349 -9.99323 -1.28855 -1.27647 -1.26612 -1.25222 -1.23239 -1.22121 -1.21234 -1.19028 -1.18120 -1.18058 -1.17902 -1.17799 -1.14469 -1.07039 -1.06739 -0.98272 -0.82884 -0.78428 -0.75022 -0.71252 -0.69655 -0.65883 -0.63513 -0.62261 -0.61076 -0.60963 -0.60121 -0.59832 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4.350167 6.200608 7.288148 4.591204 3.199585 8.107148 8.631187 5.583072 6.842112 6.534602 3.663786 2.283148 0.000000 2.367427 2.337159 2.348434 2.866757 2.612470 2.792098 3.616205 3.646143 2.689015 3.272077 5.487524 6.830979 5.450781 0.000000 2.687480 5.106774 5.318889 2.353905 2.325662 6.205977 7.175880 2.745429 4.141411 4.058582 2.351444 3.679928 2.870175 3.596515 0.000000 6.382049 4.346738 4.928228 5.999158 5.465796 2.830408 2.928331 7.679991 6.029882 7.176811 8.869520 9.780944 8.464134 4.249778 7.422853 0.000000 1.422600 3.097857 2.912005 2.449053 2.450088 4.048872 4.876862 2.473105 2.460018 2.467896 4.484003 5.969277 4.671854 1.431281 2.428706 5.665085 0.000000 2.909127 1.421996 1.410450 4.275941 3.821522 2.414390 2.392872 4.616483 3.335801 3.523300 6.859409 8.083413 6.487339 1.422368 4.835587 3.876758 2.514390 0.000000 2.424905 4.192710 4.399206 1.419442 1.417627 4.876060 5.962382 2.805627 3.344316 3.789571 3.174165 4.584411 3.608530 2.363823 1.414623 6.044409 1.573003 3.721624 0.000000 4.395515 2.426808 2.462416 4.908268 4.552369 1.435648 1.417301 5.767085 4.093379 4.851871 7.772511 8.994630 7.507375 2.399457 5.976917 2.465998 3.777729 1.559268 4.686869 0.000000 2.437182 4.152846 3.010977 2.943907 3.866111 4.328598 5.423121 1.401813 1.398171 1.393686 4.755370 6.781610 5.813053 2.514760 3.128813 6.544773 1.595677 3.284230 2.646153 4.468482 0.000000 4.966761 3.003444 3.845028 5.003384 4.248933 2.424726 2.446356 6.532366 5.094458 5.983923 7.792000 8.662012 7.206342 2.955206 6.150659 1.448046 4.353239 2.611296 4.814649 1.539046 5.378990 0.000000 4.025078 6.305781 6.659712 2.888043 2.876081 7.257863 8.340277 3.789714 5.278039 5.397969 1.386066 2.394844 2.398238 4.761525 1.397450 8.220973 3.749463 6.067634 2.413936 7.073201 4.406406 7.033179 0.000000 4.648839 6.758578 7.487968 3.986422 3.281912 8.116583 8.983368 5.038275 6.472779 6.426096 2.386818 1.369626 1.370576 5.545058 2.412012 8.718751 4.646892 6.765760 3.337125 7.751254 5.537915 7.522046 1.349565 0.000000 5.035406 2.748890 4.170077 5.630292 4.456318 3.365104 2.661207 7.069701 5.829521 6.376629 8.212029 8.773033 7.117058 3.426127 6.424975 2.048678 4.718013 2.907844 5.196889 2.163058 5.903055 1.100834 7.302154 7.627367 0.000000 4.596070 3.264951 4.103158 4.089210 3.328117 2.734537 3.376248 5.967660 4.752728 5.788890 6.822657 7.677143 6.368770 2.551687 5.339314 2.137803 3.837042 2.778421 3.984209 2.159659 4.970688 1.108470 6.102204 6.587232 1.802966 0.000000 6.617185 4.855491 5.036997 5.789692 5.633048 2.499252 3.267374 7.497032 5.717211 7.133265 8.743750 9.888509 8.750121 4.331845 7.466845 0.991699 5.718456 4.110909 6.056615 2.674497 6.417603 2.013548 8.240680 8.853717 2.886793 2.421184 0.000000 0.3749542 0.1353039 0.1194436 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= 232 232 232 232 232 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 11325 NPrTT= 61239 LenC2= 9020 LenP2D= 28489. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 2.12D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 231 231 231 231 231 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1827.95436703628 -1827.91516717663 0.039199859651 -1828.33021993834 -0.415052761711 -1828.33291081457 -0.002690876227 -1828.33927677477 -0.006365960206 -1828.33948944330 -0.000212668527 -1828.33950542547 -0.000015982167 -1828.33951110731 -0.000005681845 -1828.33952428561 -0.000013178300 -1828.33952450988 -0.000000224262 -1828.33952460985 -0.000000099974 -1828.33952484720 -0.000000237352 -1828.33952486425 -0.000000017051 -1828.33952486460 -0.000000000347 -1828.33952486464 -0.000000000039 -1828.33952486 15 1.823826771335e+03 -9.653591865024e+03 3.341630143053e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255363. IVT= 203104 IEndB= 203104 NGot= 939524096 MDV= 477803222 LenX= 477803222 LenY= 477742265 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.31258128e-01 -6.50299099e-01 -1.65097917e-01 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 9 9 9 9 9 9 9 9 9 9 9 9 9 8 8 8 6 6 6 6 6 6 6 6 1 1 1 -0.016809002 0.037884268 0.045467941 0.007333840 -0.014389708 0.070735640 0.021708599 0.063427611 -0.025086195 0.026663012 -0.047813985 -0.044533981 -0.000353709 -0.013727985 0.066692752 -0.006337445 0.006121065 -0.067048787 0.048043698 0.011613346 0.040456220 -0.054976152 0.005561554 -0.025180490 0.044374709 -0.032447817 -0.040323967 0.019564507 0.057744320 0.029075900 -0.015075291 -0.041569454 -0.048323051 -0.046627026 -0.035872077 -0.014649705 0.014474229 0.038431439 0.045043787 0.002898492 -0.027461784 -0.018484989 -0.011156420 0.019641967 0.015321409 0.019992501 -0.015706293 -0.008800463 0.011071204 -0.031388606 -0.024972036 -0.014692826 -0.037067518 -0.029771774 -0.020285613 0.045150196 -0.021117110 -0.041390916 -0.012659636 0.029849352 -0.005160117 -0.009732097 0.012241894 -0.012548176 -0.000352381 0.012885432 0.007995025 0.021426061 0.030912470 0.024481185 -0.000991239 -0.024541725 -0.003739739 0.008268860 -0.005786326 -0.001053204 0.005792083 0.002322502 0.001604635 0.000117810 -0.002384704 0.070735640 0.030000734 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1828.41950680672 -1828.41981117299 -0.000304366272 -1828.41981027007 0.000000902919 -1828.41981386573 -0.000003595660 -1828.41973452187 0.000079343861 -1828.41973480254 -0.000000280670 -1828.41973480991 -0.000000007375 -1828.41973500305 -0.000000193133 -1828.41973501668 -0.000000013629 -1828.41973501712 -0.000000000442 -1828.41973501715 -0.000000000031 -1828.41973501719 -0.000000000040 -1828.41973502 12 1.821138413910e+03 -9.524423396497e+03 3.278899857533e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255363. IVT= 203104 IEndB= 203104 NGot= 939524096 MDV= 477803222 LenX= 477803222 LenY= 477742265 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.359532 -24.358768 -24.355714 -24.355374 -24.354916 -24.354869 -24.354844 -24.354186 -24.347141 -24.345424 -24.342126 -24.324200 -24.320412 -18.905593 -18.902621 -18.801587 -10.213231 -10.204099 -10.191307 -10.164064 -10.129095 -10.124765 -10.108672 -10.000940 -1.250015 -1.229479 -1.222384 -1.219468 -1.192118 -1.183368 -1.177745 -1.171124 -1.168527 -1.168006 -1.163161 -1.153611 -1.127683 -1.082425 -1.076444 -0.974119 -0.833768 -0.793374 -0.760829 -0.716747 -0.702875 -0.658643 -0.625664 -0.616886 -0.601297 -0.598124 -0.593883 -0.584148 -0.571308 -0.565023 -0.561162 -0.557702 -0.554547 -0.545470 -0.536923 -0.525442 -0.509788 -0.504808 -0.470238 -0.468938 -0.466438 -0.445871 -0.442960 -0.442192 -0.437407 -0.433071 -0.431552 -0.428181 -0.427044 -0.423024 -0.419226 -0.418084 -0.414964 -0.413899 -0.408601 -0.407061 -0.404077 -0.398408 -0.396818 -0.394745 -0.392006 -0.389987 -0.383995 -0.381924 -0.376960 -0.369312 -0.366248 -0.354567 -0.354212 -0.317739 -0.274906 -0.264641 -0.093167 -0.083262 -0.076123 -0.053494 -0.045655 -0.032101 -0.023751 -0.012695 -0.006335 0.000326 0.009495 0.013188 0.021470 0.042452 0.058530 0.063797 0.083793 0.089576 0.100956 0.109535 0.123585 0.129902 0.140468 0.161347 0.176980 0.178779 0.199570 0.208175 0.225067 0.233159 0.241904 0.245665 0.255913 0.266967 0.268007 0.276341 0.284587 0.293423 0.295332 0.309929 0.320354 0.332866 0.344858 0.365484 0.372976 0.394427 0.399321 0.411977 0.425008 0.447558 0.481060 0.496463 0.543047 0.570789 0.589583 0.620715 0.642987 0.657566 0.673567 0.681209 0.708981 0.711127 0.722234 0.739073 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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 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13105 0.86119 1.03222 0.92826 1.40227 1.32940 1.16912 0.47471 0.42617 0.36048 1.13104 0.86120 1.03301 0.91601 1.41523 1.40840 1.08014 0.48081 0.49266 0.31633 1.13104 0.86119 1.03317 0.91847 1.39988 1.13003 1.37517 0.47639 0.33350 0.47004 1.13105 0.86119 1.03341 0.91592 1.41416 1.34773 1.14118 0.47851 0.45283 0.34752 1.13104 0.86120 1.03305 0.91558 1.41059 1.22586 1.26752 0.48119 0.38542 0.41635 1.13103 0.86125 1.02894 0.92186 1.40401 1.41817 1.08269 0.50417 0.49200 0.32898 1.13103 0.86123 1.03109 0.92008 1.16094 1.37712 1.36801 0.36035 0.45779 0.47858 1.13105 0.86118 1.03540 0.90818 1.14561 1.41017 1.35050 0.34302 0.48803 0.45147 1.13105 0.86118 1.03617 0.90690 1.27918 1.38443 1.24102 0.41696 0.47542 0.38940 1.13105 0.86117 1.03591 0.91024 1.38451 1.13091 1.38987 0.47181 0.33186 0.46860 1.13103 0.86125 1.03343 0.91587 1.37039 1.41330 1.12179 0.45561 0.48748 0.33725 1.13104 0.86124 1.03498 0.91035 1.15997 1.32889 1.41833 0.35181 0.44526 0.48833 1.13103 0.86124 1.03532 0.90802 1.38056 1.40957 1.11738 0.47291 0.48941 0.32310 1.13228 0.85933 0.93913 0.90472 0.97150 1.19057 1.29319 0.13631 0.39453 0.45127 1.13232 0.85932 0.94948 0.88500 0.94729 1.17094 1.33128 0.10628 0.37412 0.46972 1.13237 0.85945 0.95139 0.90419 1.17404 1.20483 1.05616 0.40935 0.44905 0.26813 1.17464 0.81374 0.77570 0.49128 0.80049 0.83487 0.77731 0.02939 0.05436 0.04705 1.17481 0.81384 0.81473 0.31084 0.83248 0.78216 0.71228 0.06761 0.06745 0.06521 1.17480 0.81378 0.80650 0.34311 0.83747 0.78315 0.70387 0.06919 0.09441 0.06779 1.17474 0.81371 0.79364 0.41493 0.74512 0.94140 0.68175 0.06419 0.06988 0.04728 1.17483 0.81396 0.82431 0.24002 0.70919 0.78161 0.80542 0.07301 0.08610 0.08287 1.17433 0.81430 0.74592 0.60753 0.86924 0.78647 0.96584 0.11236 0.06435 0.20094 1.17423 0.81442 0.76037 0.21731 0.81762 0.93022 0.76916 0.09300 0.16119 0.02485 1.17439 0.81438 0.77928 0.19342 0.76840 0.90825 0.77616 0.06859 0.14727 0.05551 0.50785 0.23098 0.50748 0.25087 0.48146 0.15464 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 24 25 26 27 F F F F F F F F F F F F F O O O C C C C C C C C H H H -0.114883 -0.134821 -0.128877 -0.123482 -0.127811 -0.173100 -0.146234 -0.124602 -0.121712 -0.115929 -0.127406 -0.130198 -0.128554 -0.272848 -0.225751 -0.408953 0.201170 0.358593 0.305942 0.253363 0.408683 -0.341263 0.237623 0.314340 0.261167 0.241649 0.363897 0.00000 -7.47482529e-01 -6.38741340e-01 -1.09944309e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8999 -1.6235 -0.0279 2.4993 -145.0900 -133.9422 -135.7980 -2.9532 -5.1670 2.2001 -6.8133 4.3346 2.4787 -2.9532 -5.1670 2.2001 -121.4073 16.1260 -12.6601 -23.1284 21.7222 -21.5618 -3.9181 1.1295 -19.1445 13.7263 -7054.4316 -1655.9304 -1064.4547 -55.8363 -209.8259 -25.1402 271.9792 -22.5410 212.3886 -1427.6320 -1285.4867 -434.9964 168.5616 -81.8292 -50.1129 0 -1828.419735 3.567E-9 3.159E-5 -5.0655058,3.2226556,1.8428501,-2.1956407,-3.8415585,1.6357572 C01 [X(C8H3F13O3)] -0.7474825 -0.6387413 -0.0109944 @ 0.000002654 0.000007657 -0.000015363 -0.000005900 -0.000015515 0.000004810 0.000003194 -0.000007522 0.000004349 0.000009790 -0.000002099 -0.000038000 -0.000008695 0.000022872 -0.000022359 -0.000006510 0.000002139 0.000006797 0.000004061 -0.000001859 0.000012034 -0.000093393 0.000020365 -0.000045790 0.000000472 -0.000013824 0.000012335 -0.000015765 -0.000055556 -0.000003745 -0.000012104 -0.000004104 -0.000028364 -0.000013456 0.000000014 -0.000005969 0.000007515 0.000001789 0.000011002 -0.000087767 0.000044288 0.000037250 -0.000014593 -0.000044711 -0.000002149 0.000002818 -0.000003707 -0.000006032 0.000096380 -0.000066736 -0.000008117 0.000038462 0.000006962 -0.000015365 -0.000035722 0.000002959 0.000054687 0.000000181 0.000004778 -0.000021699 0.000119087 0.000081899 0.000046898 -0.000014664 -0.000014440 0.000012027 0.000036473 0.000030430 0.000029075 -0.000006806 0.000009258 -0.000018273 -0.000002524 -0.000000911 0.000000566 0.000000403 -0.000000643 -0.000002354 -0.000003592 -0.000003784 0.000001748 391.06304159999974 AuxInfo=1/0/N:22,24,23,20,17,21,18,19,12,13,11,6,7,1,8,9,10,2,3,4,5,16,15,14/E:(9,10)(12,13)(15,16,17)(18,19)(20,21)/CRV:2.3,3.3/rA:27FFFFFFFFFFFFFOOOCCCCCCC3C3HHH/rB:;;;;;;;;;;;;;;;s1s14;s2s3s14;s4s5s15s17;s6s7s18;s8s9s10s17;s16s20;s11s15;s12s13s23;s22;s22;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000179229 EM64L-G09RevD.01 8-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C8H3F13O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 391.06304159999974 0 1 AuxInfo=1/0/N:22,24,23,20,17,21,18,19,12,13,11,6,7,1,8,9,10,2,3,4,5,16,15,14/E:(9,10)(12,13)(15,16,17)(18,19)(20,21)/CRV:2.3,3.3/rA:27FFFFFFFFFFFFFOOOCCCCCCC3C3HHH/rB:;;;;;;;;;;;;;;;s1s14;s2s3s14;s4s5s15s17;s6s7s18;s8s9s10s17;s16s20;s11s15;s12s13s23;s22;s22;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27084.inp" -scrdir="/scratch/" chk=000179229-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 000179229 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 19 19 19 19 19 19 19 19 19 19 19 19 19 16 16 16 12 12 12 12 12 12 12 12 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 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 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000193 0.000056 0.082339 0.032782 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.231061e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2595.9654011326 246 588 246 96 96 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 27 27 27 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 0 0 0 0 391.06304159999974 AuxInfo=1/0/N:22,24,23,20,17,21,18,19,12,13,11,6,7,1,8,9,10,2,3,4,5,16,15,14/E:(9,10)(12,13)(15,16,17)(18,19)(20,21)/CRV:2.3,3.3/rA:27FFFFFFFFFFFFFOOOCCCCCCC3C3HHH/rB:;;;;;;;;;;;;;;;s1s14;s2s3s14;s4s5s15s17;s6s7s18;s8s9s10s17;s16s20;s11s15;s12s13s23;s22;s22;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.854622 0.000000 3.168429 2.268513 0.000000 3.658668 5.078997 4.902956 0.000000 2.973173 3.998135 4.855958 2.262668 0.000000 4.998592 3.656026 2.854902 4.705788 5.003616 0.000000 5.247302 2.821823 2.770882 6.272075 5.834264 2.286068 0.000000 3.160726 5.393823 4.406614 2.910129 4.212028 5.539445 6.795676 0.000000 3.596019 4.549031 3.010282 3.098180 4.436606 3.525409 5.051006 2.263693 0.000000 2.612803 4.177009 2.759838 4.309566 4.894346 4.857308 5.493999 2.255224 2.270197 0.000000 5.013620 7.315041 7.342664 3.050133 3.864133 7.715015 9.086692 3.841858 5.419067 5.840979 0.000000 6.015887 8.085312 8.831728 4.998029 4.462537 9.309419 10.258313 6.146610 7.651826 7.704254 2.829093 0.000000 4.350167 6.200608 7.288148 4.591204 3.199585 8.107148 8.631187 5.583071 6.842112 6.534602 3.663786 2.283147 0.000000 2.367427 2.337159 2.348433 2.866757 2.612471 2.792099 3.616204 3.646143 2.689015 3.272077 5.487524 6.830979 5.450781 0.000000 2.687481 5.106774 5.318889 2.353905 2.325662 6.205977 7.175879 2.745429 4.141411 4.058583 2.351444 3.679928 2.870175 3.596515 0.000000 6.382049 4.346738 4.928228 5.999158 5.465797 2.830409 2.928330 7.679992 6.029882 7.176812 8.869521 9.780944 8.464134 4.249779 7.422853 0.000000 1.422600 3.097857 2.912005 2.449053 2.450088 4.048873 4.876861 2.473105 2.460019 2.467897 4.484003 5.969277 4.671853 1.431281 2.428705 5.665085 0.000000 2.909127 1.421995 1.410450 4.275941 3.821523 2.414390 2.392871 4.616483 3.335802 3.523301 6.859410 8.083413 6.487339 1.422369 4.835587 3.876758 2.514391 0.000000 2.424905 4.192710 4.399206 1.419442 1.417627 4.876060 5.962381 2.805627 3.344316 3.789572 3.174165 4.584411 3.608530 2.363823 1.414623 6.044409 1.573003 3.721624 0.000000 4.395515 2.426808 2.462416 4.908268 4.552369 1.435649 1.417300 5.767086 4.093380 4.851871 7.772512 8.994630 7.507375 2.399457 5.976918 2.465998 3.777729 1.559269 4.686869 0.000000 2.437183 4.152846 3.010977 2.943908 3.866112 4.328598 5.423120 1.401813 1.398171 1.393685 4.755371 6.781610 5.813053 2.514760 3.128814 6.544773 1.595678 3.284230 2.646154 4.468483 0.000000 4.966760 3.003444 3.845026 5.003383 4.248933 2.424726 2.446355 6.532365 5.094457 5.983922 7.791999 8.662011 7.206342 2.955206 6.150659 1.448047 4.353238 2.611295 4.814648 1.539045 5.378989 0.000000 4.025078 6.305781 6.659712 2.888044 2.876081 7.257863 8.340276 3.789714 5.278039 5.397969 1.386066 2.394845 2.398238 4.761525 1.397450 8.220974 3.749462 6.067634 2.413936 7.073201 4.406407 7.033178 0.000000 4.648839 6.758579 7.487967 3.986423 3.281912 8.116583 8.983367 5.038274 6.472779 6.426096 2.386817 1.369626 1.370577 5.545058 2.412011 8.718751 4.646892 6.765761 3.337125 7.751255 5.537915 7.522046 1.349565 0.000000 5.035406 2.748890 4.170077 5.630291 4.456318 3.365104 2.661207 7.069700 5.829521 6.376629 8.212028 8.773032 7.117057 3.426127 6.424975 2.048678 4.718012 2.907844 5.196888 2.163058 5.903055 1.100835 7.302154 7.627367 0.000000 4.596070 3.264951 4.103158 4.089210 3.328117 2.734538 3.376247 5.967661 4.752729 5.788891 6.822657 7.677143 6.368770 2.551688 5.339314 2.137804 3.837042 2.778421 3.984209 2.159659 4.970688 1.108470 6.102204 6.587232 1.802965 0.000000 6.617185 4.855491 5.036997 5.789691 5.633049 2.499253 3.267373 7.497032 5.717212 7.133266 8.743750 9.888509 8.750121 4.331846 7.466845 0.991700 5.718457 4.110909 6.056614 2.674497 6.417603 2.013548 8.240680 8.853717 2.886793 2.421185 0.000000 C8H3F13O3 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 0 0 0 0 391.06304159999974 AuxInfo=1/0/N:22,24,23,20,17,21,18,19,12,13,11,6,7,1,8,9,10,2,3,4,5,16,15,14/E:(9,10)(12,13)(15,16,17)(18,19)(20,21)/CRV:2.3,3.3/rA:27FFFFFFFFFFFFFOOOCCCCCCC3C3HHH/rB:;;;;;;;;;;;;;;;s1s14;s2s3s14;s4s5s15s17;s6s7s18;s8s9s10s17;s16s20;s11s15;s12s13s23;s22;s22;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3749542 0.1353039 0.1194436 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= 11325 NPrTT= 61239 LenC2= 9020 LenP2D= 28489. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 2.12D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 231 231 231 231 231 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1827.98236541281 -1827.20887544628 0.773489966534 -1828.21772915269 -1.008853706413 -1828.41247253620 -0.194743383511 -1828.41449750061 -0.002024964410 -1828.41879568323 -0.004298182619 -1828.41951959884 -0.000723915616 -1828.41966780854 -0.000148209691 -1828.41967665436 -0.000008845824 -1828.41975579959 -0.000079145231 -1828.41975561511 0.000000184480 -1828.41975680820 -0.000001193087 -1828.41975694551 -0.000000137309 -1828.41975698853 -0.000000043026 -1828.41975698977 -0.000000001241 -1828.41975698986 -0.000000000086 -1828.41975698995 -0.000000000087 -1828.41975699 17 1.821138295575e+03 -9.524423462765e+03 3.278900009067e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 203500 IEndB= 203500 NGot= 402653184 MDV= 402527087 LenX= 402527087 LenY= 402466130 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652664 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 84 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 84 NMatS0= 84 NMatT0= 0 NMatD0= 84 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.71D-14 1.19D-09 XBig12= 1.14D+02 4.38D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.71D-14 1.19D-09 XBig12= 6.49D+01 2.40D+00. 81 vectors produced by pass 2 Test12= 1.71D-14 1.19D-09 XBig12= 3.82D-01 1.16D-01. 81 vectors produced by pass 3 Test12= 1.71D-14 1.19D-09 XBig12= 1.02D-03 3.61D-03. 81 vectors produced by pass 4 Test12= 1.71D-14 1.19D-09 XBig12= 4.21D-07 6.66D-05. 23 vectors produced by pass 5 Test12= 1.71D-14 1.19D-09 XBig12= 9.79D-11 1.12D-06. 3 vectors produced by pass 6 Test12= 1.71D-14 1.19D-09 XBig12= 3.69D-14 1.78D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 431 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 106.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 127.666 3.254 98.042 -1.169 -6.335 95.078 182.477 12.249 166.064 -2.578 -23.572 183.756 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2552.500S Sun Oct 8 03:08:27 2017 -24.35954 -24.35877 -24.35571 -24.35537 -24.35489 -24.35484 -24.35483 -24.35419 -24.34717 -24.34542 -24.34212 -24.32421 -24.32043 -18.90559 -18.90264 -18.80159 -10.21323 -10.20410 -10.19131 -10.16406 -10.12910 -10.12477 -10.10868 -10.00095 -1.25001 -1.22947 -1.22239 -1.21947 -1.19210 -1.18336 -1.17775 -1.17113 -1.16852 -1.16800 -1.16316 -1.15361 -1.12769 -1.08242 -1.07645 -0.97412 -0.83377 -0.79337 -0.76083 -0.71674 -0.70288 -0.65864 -0.62566 -0.61689 -0.60130 -0.59812 -0.59388 -0.58414 -0.57131 -0.56502 -0.56116 -0.55770 -0.55455 -0.54547 -0.53692 -0.52545 -0.50979 -0.50481 -0.47024 -0.46894 -0.46644 -0.44586 -0.44295 -0.44219 -0.43741 -0.43307 -0.43155 -0.42818 -0.42704 -0.42302 -0.41923 -0.41809 -0.41496 -0.41389 -0.40860 -0.40706 -0.40408 -0.39841 -0.39682 -0.39474 -0.39201 -0.38998 -0.38400 -0.38192 -0.37696 -0.36932 -0.36624 -0.35457 -0.35422 -0.31774 -0.27491 -0.26464 -0.09316 -0.08327 -0.07613 -0.05350 -0.04566 -0.03211 -0.02376 -0.01269 -0.00633 0.00033 0.00950 0.01318 0.02147 0.04246 0.05852 0.06379 0.08377 0.08958 0.10096 0.10953 0.12357 0.12990 0.14044 0.16134 0.17700 0.17877 0.19958 0.20817 0.22504 0.23317 0.24193 0.24571 0.25594 0.26696 0.26800 0.27630 0.28457 0.29339 0.29533 0.30992 0.32033 0.33286 0.34487 0.36548 0.37297 0.39440 0.39935 0.41197 0.42501 0.44758 0.48105 0.49656 0.54306 0.57077 0.58957 0.62071 0.64299 0.65757 0.67356 0.68120 0.70899 0.71112 0.72223 0.73908 0.74536 0.75183 0.75500 0.77013 0.77804 0.78350 0.79656 0.80913 0.82610 0.83271 0.84511 0.85517 0.86729 0.87732 0.89014 0.89383 0.90622 0.92191 0.93885 0.94289 0.95629 0.95910 0.96404 0.98512 0.99361 0.99758 1.00739 1.01455 1.01820 1.02792 1.03708 1.03952 1.06085 1.07634 1.10085 1.10758 1.11510 1.14832 1.15158 1.16005 1.18223 1.20022 1.21401 1.22896 1.23726 1.31438 1.60485 1.64844 1.71987 1.75532 1.78473 1.82172 1.84946 1.85676 1.87122 1.88872 1.90800 1.95192 2.02824 2.04907 2.10622 2.18430 22.14917 22.19157 22.23471 22.31228 22.39607 22.41366 22.48022 22.50554 41.44036 41.44424 41.48877 52.85416 52.87225 52.88106 52.89435 52.90269 52.91396 52.92205 52.92439 52.93831 52.96233 52.98089 52.99246 53.03088 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 24 25 26 27 F F F F F F F F F F F F F O O O C C C C C C C C H H H -0.114958 -0.134808 -0.128791 -0.123509 -0.127872 -0.173087 -0.146202 -0.124642 -0.121727 -0.115908 -0.127395 -0.130196 -0.128566 -0.272778 -0.225778 -0.408934 0.201336 0.358383 0.306006 0.253422 0.408688 -0.341508 0.237538 0.314440 0.261240 0.241713 0.363895 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 17 18 19 20 21 22 23 24 F F F F F F F F F F F F F O O O C C C C C C C C -0.114958 -0.134808 -0.128791 -0.123509 -0.127872 -0.173087 -0.146202 -0.124642 -0.121727 -0.115908 -0.127395 -0.130196 -0.128566 -0.272778 -0.225778 -0.045039 0.201336 0.358383 0.306006 0.253422 0.408688 0.161444 0.237538 0.314440 0.00000 -7.79314252e-01 -5.11015426e-01 -3.13360006e-01 1.27666076e+02 3.25435810e+00 9.80424346e+01 -1.16931837e+00 -6.33510331e+00 9.50778153e+01 -3.9220 -2.8401 0.0008 0.0009 0.0013 2.0024 13.3971 17.0146 25.9691 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 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|A|A|A|A|A|A|A|A|A|A|A|A 12.6260 16.9651 25.9365 37.4115 43.5580 52.8952 68.4822 75.0203 82.7481 105.1497 123.9423 142.6054 160.4680 163.3491 189.7010 202.3314 205.9625 220.9265 246.5497 253.4461 269.6447 276.8392 283.6993 298.6404 306.9393 332.8471 338.2516 376.9725 381.9567 405.1388 417.4340 450.2785 457.7178 475.3980 484.2530 497.5188 516.7670 526.4157 536.9803 539.0443 564.9325 616.6368 652.2787 688.1629 711.5394 716.5361 753.4974 878.4256 888.8169 931.9084 981.3377 982.7473 993.5093 1006.9208 1019.0286 1030.0814 1045.2104 1069.7433 1071.6750 1078.4507 1094.7709 1148.1493 1153.4461 1166.4609 1195.5308 1207.7776 1219.6663 1231.7026 1339.5895 1387.3584 1450.8721 1778.2440 2997.8708 3110.6731 3558.6094 11.9634 17.0801 15.5813 11.7963 13.3566 12.0893 12.3697 10.5502 8.6167 5.4676 17.4619 9.5794 12.8078 17.0013 17.3306 17.4761 17.2331 17.3351 14.7192 10.9453 9.5891 16.6505 17.7125 16.8576 4.8438 3.5209 11.7990 9.2238 3.9225 4.3840 3.5515 14.2319 12.6503 14.3933 14.5596 14.5908 14.5270 12.7005 15.1340 15.2126 16.6128 14.6278 13.7866 16.7158 15.9028 8.0445 13.5337 2.5537 12.4144 11.1803 12.3729 12.1211 8.0350 9.1280 9.0264 5.8788 12.2847 9.6798 3.1018 9.5258 12.8828 7.7101 12.2529 12.6294 11.2099 13.3008 1.3716 10.3207 1.2387 1.2311 1.0783 12.1316 1.0667 1.0968 1.0663 0.0011 0.0029 0.0062 0.0097 0.0149 0.0199 0.0342 0.0350 0.0348 0.0356 0.1580 0.1148 0.1943 0.2673 0.3675 0.4215 0.4307 0.4985 0.5272 0.4142 0.4108 0.7519 0.8399 0.8858 0.2689 0.2298 0.7954 0.7723 0.3372 0.4240 0.3646 1.7001 1.5615 1.9166 2.0116 2.1279 2.2857 2.0736 2.5711 2.6044 3.1238 3.2771 3.4560 4.6640 4.7438 2.4335 4.5272 1.1610 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