Gaussian 09 GINC-KIMIK2064 CBGUSER 000297705 EM64L-G09RevD.01 21-Apr-2018 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 232.6095095999999 0 1 AuxInfo=1/0/N:11,12,10,6,8,7,9,13,14,1,3,4,5,2/E:(12,13)/rA:24ClSFFFCCCCCCCCCHHHHHHHHHH/rB:;;;;;s6;;s2s7s8;s6s8;s6;s8s11;s1s3s7;s2s4s5s13;s6;s7;s8;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1642.inp" -scrdir="/scratch/" chk=000297705.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 000297705 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 32 19 19 19 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 18.9984033 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 1 1 1 0 0 0 0 0 0 0 0 0 1 1 1 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 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 2 3 4 5 6 6 6 6 7 7 7 8 8 8 8 9 10 10 11 11 11 12 12 13 13 9 14 13 14 14 7 10 11 15 9 13 16 9 10 12 17 18 19 20 12 21 22 23 24 14 1.7921 1.8239 1.819 1.3589 1.3388 1.3433 1.5662 1.5544 1.5573 1.0962 1.5594 1.538 1.1171 1.5489 1.5538 1.5583 1.0968 1.1086 1.0978 1.0971 1.5534 1.1013 1.099 1.0989 1.1009 1.553 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 9 7 7 7 10 10 11 6 6 6 9 9 13 9 9 9 10 10 12 2 2 2 7 7 8 6 6 6 8 8 19 6 6 6 12 12 21 8 8 8 11 11 23 1 1 1 3 3 7 2 2 2 4 4 5 2 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 10 11 15 11 15 15 9 13 16 13 16 16 10 12 17 12 17 17 7 8 18 8 18 18 8 19 20 19 20 20 12 21 22 21 22 22 11 23 24 23 24 24 3 7 14 7 14 14 4 5 13 5 13 13 94.2278 102.5563 106.7829 114.3956 101.3261 116.5005 113.7809 102.2713 115.3558 109.3905 111.2078 109.3705 108.9985 102.258 106.5096 114.8009 101.3588 116.1456 114.1652 108.6664 110.6644 108.4966 104.345 112.1094 112.4792 94.165 113.3873 115.0336 113.5621 114.0915 106.5749 103.542 110.6407 112.5723 111.4251 112.29 106.4799 103.2873 112.5566 110.7501 112.3006 111.4847 106.5694 106.8946 110.5891 109.2564 112.2277 107.3539 110.3833 110.145 109.7786 107.2257 103.2846 113.8683 112.5174 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 14 14 14 9 9 9 10 10 10 11 11 11 15 15 15 7 7 7 11 11 11 15 15 15 7 7 7 10 10 10 15 15 15 6 6 6 13 13 13 16 16 16 6 6 6 9 9 9 16 16 16 10 10 10 12 12 12 17 17 17 9 9 9 12 12 12 17 17 17 9 9 9 10 10 10 17 17 17 6 6 6 21 21 21 22 22 22 1 1 1 3 3 3 7 7 7 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 9 9 9 14 14 14 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 7 8 18 4 5 13 9 13 16 9 13 16 9 13 16 8 19 20 8 19 20 8 19 20 12 21 22 12 21 22 12 21 22 2 8 18 2 8 18 2 8 18 1 3 14 1 3 14 1 3 14 2 7 18 2 7 18 2 7 18 6 19 20 6 19 20 6 19 20 11 23 24 11 23 24 11 23 24 8 23 24 8 23 24 8 23 24 2 4 5 2 4 5 2 4 5 18.9466 132.9576 -103.1891 -151.5631 95.3565 -27.1622 -35.0264 85.8209 -150.9008 71.0745 -168.0782 -44.7999 -162.1092 -41.2618 82.0165 54.6389 172.5545 -64.4207 -55.6227 62.2929 -174.6823 -179.6369 -61.7213 61.3036 -71.8275 168.6852 49.6812 35.1495 -84.3378 156.6582 160.9915 41.5042 -77.4999 118.512 0.4214 -121.5751 -5.1635 -123.2542 114.7493 -125.5991 116.3102 -5.6863 108.3811 -10.8857 -130.5939 -135.7592 104.974 -14.7342 -15.1043 -134.3711 105.9208 -82.4346 34.2786 156.0312 171.6265 -71.6603 50.0923 44.231 160.9443 -77.3031 -54.0732 -171.8451 65.7492 55.8197 -61.9522 175.6421 -179.8645 62.3636 -60.042 71.0498 -50.3022 -169.4845 -35.5336 -156.8856 83.9321 -161.1786 77.4694 -41.713 0.2149 121.7398 -118.7434 119.1629 -119.3122 0.2046 -121.4831 0.0417 119.5585 149.8609 -88.0337 29.0604 -94.5647 27.5407 144.6348 28.0451 150.1505 -92.7553 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 144 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 24 24 24 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= 6328 NPrTT= 31198 LenC2= 5871 LenP2D= 19580. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.16D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00350 0.00512 0.00706 0.01569 0.02223 0.02351 0.02849 0.02989 0.03737 0.03971 0.04201 0.04277 0.04455 0.04602 0.04755 0.05113 0.05352 0.05440 0.05499 0.05742 0.05935 0.06470 0.06685 0.06777 0.06804 0.07211 0.07249 0.07796 0.08315 0.09010 0.09594 0.10073 0.10296 0.11760 0.12693 0.13933 0.16489 0.16857 0.18420 0.19354 0.20514 0.20964 0.22072 0.22587 0.24056 0.24302 0.24990 0.25426 0.26769 0.27075 0.27467 0.28276 0.29491 0.31937 0.32773 0.33548 0.33580 0.33797 0.33840 0.33991 0.34044 0.34120 0.34254 0.40333 0.49795 0.56378 RFO step: Lambda=-2.51277109D-06. 1 2 3 0.00125209 0.00000106 0.00000000 0.00000644 0.00000638 0.00000638 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 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 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 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 3.53903 3.63468 3.52354 2.71570 2.65991 2.71267 2.95465 2.94195 2.94520 2.07903 2.99078 2.90768 2.08309 2.92613 2.93377 2.95679 2.08104 2.07980 2.08559 2.07968 2.97765 2.08657 2.08749 2.08834 2.08644 2.94151 1.55422 1.78983 1.86400 1.97732 1.77037 2.03717 1.99992 1.78802 2.01266 1.94309 1.92297 1.92395 1.87244 1.78335 1.85513 1.98943 1.77777 2.04053 1.99116 1.88627 1.97291 1.84992 1.80987 1.96773 1.97805 1.65246 1.96132 1.98907 1.96364 1.98262 1.90585 1.80036 1.92066 1.96200 1.93803 1.96738 1.87589 1.80021 1.95768 1.92190 1.96680 1.94436 1.87367 1.84058 1.95311 1.94847 1.95966 1.86535 1.89512 1.95008 1.93947 1.85100 1.85514 1.97389 1.89504 0.42813 2.42081 -1.68551 -2.82924 1.38508 -0.67114 -0.58877 1.50007 -2.64479 1.26516 -2.92919 -0.79087 -2.79978 -0.71094 1.42739 0.94834 2.98485 -1.11843 -0.97695 1.05956 -3.04373 3.12030 -1.12638 1.05352 -1.23637 2.97792 0.88770 0.63140 -1.43749 2.75548 2.84201 0.77312 -1.31710 2.08220 -0.01598 -2.16224 -0.06815 -2.16634 1.97059 -2.13141 2.05360 -0.09266 1.68262 -0.38335 -2.44201 -2.58766 1.62956 -0.42910 -0.49299 -2.55896 1.66557 -1.42151 0.61682 2.75627 3.00491 -1.23995 0.89950 0.79637 2.83470 -1.30904 -0.95657 -2.99117 1.11543 0.95960 -1.07500 3.03160 -3.14112 1.10747 -1.06912 1.27093 -0.85007 -2.93550 -0.58984 -2.71085 1.48690 -2.80476 1.35742 -0.72801 -0.02635 2.08847 -2.08744 2.03039 -2.13797 -0.03069 -2.14679 -0.03196 2.07531 2.91494 -1.22514 0.82936 -1.36402 0.77909 2.83359 0.75361 2.89672 -1.33196 0.00007 -0.00010 0.00008 0.00025 -0.00016 0.00090 0.00002 -0.00010 0.00009 0.00000 -0.00002 0.00004 -0.00007 0.00006 0.00007 -0.00002 0.00005 -0.00001 0.00000 0.00008 0.00004 0.00001 0.00004 0.00003 0.00001 0.00049 0.00012 -0.00004 0.00000 0.00001 0.00002 -0.00002 0.00001 0.00005 -0.00010 -0.00002 -0.00002 0.00002 0.00006 -0.00002 0.00003 -0.00004 0.00000 0.00003 0.00000 0.00005 -0.00008 0.00003 -0.00005 0.00002 0.00003 0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00004 -0.00003 0.00000 0.00002 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00009 0.00001 -0.00002 -0.00008 -0.00004 0.00004 0.00010 0.00011 -0.00021 -0.00002 -0.00001 0.00003 0.00008 0.00001 0.00002 0.00012 0.00000 0.00003 -0.00002 -0.00006 -0.00007 -0.00001 -0.00005 -0.00006 0.00002 -0.00002 -0.00003 0.00002 0.00001 0.00002 0.00002 0.00001 0.00003 0.00000 -0.00001 0.00000 0.00003 0.00003 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00010 -0.00001 -0.00002 -0.00001 0.00009 0.00008 -0.00009 0.00001 0.00000 -0.00003 -0.00009 -0.00002 -0.00003 -0.00009 -0.00003 0.00002 -0.00003 0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00004 -0.00002 -0.00006 -0.00001 0.00001 -0.00003 0.00001 0.00003 0.00000 0.00002 0.00000 0.00001 0.00003 0.00002 0.00003 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00003 0.00000 0.00000 0.00002 0.00001 0.00000 0.00002 0.00000 -0.00003 -0.00003 0.00007 0.00004 0.00004 -0.00002 -0.00005 -0.00006 -0.00021 -0.00044 -0.00001 -0.00019 -0.00062 0.00030 0.00003 -0.00022 0.00001 -0.00006 -0.00004 0.00089 -0.00013 0.00016 0.00006 -0.00013 0.00002 -0.00002 0.00011 0.00013 -0.00004 0.00004 0.00008 0.00008 0.00002 0.00084 0.00079 -0.00013 0.00018 0.00008 0.00014 -0.00017 -0.00009 -0.00006 -0.00038 -0.00053 0.00014 -0.00006 0.00084 0.00008 0.00027 -0.00011 -0.00009 -0.00011 0.00000 -0.00012 -0.00036 0.00034 -0.00003 -0.00005 0.00018 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0.00091 -0.00025 -0.00101 -0.00081 0.00002 -0.00074 -0.00054 -0.00054 -0.00130 -0.00110 -0.00044 0.00018 0.00015 0.00069 -0.00049 0.00194 0.00016 -0.00006 0.00036 0.00008 0.00004 -0.00068 -0.00006 -0.00005 0.00025 0.00004 0.00011 -0.00005 -0.00013 0.00001 -0.00004 0.00001 0.00003 0.00002 -0.00003 0.00103 -0.00006 -0.00044 0.00006 0.00005 0.00009 0.00009 0.00010 0.00020 -0.00041 0.00015 -0.00007 0.00099 -0.00073 -0.00024 -0.00024 -0.00038 0.00037 0.00032 0.00016 0.00034 -0.00034 -0.00001 -0.00011 0.00004 0.00010 0.00010 -0.00002 -0.00025 -0.00019 -0.00009 0.00037 0.00001 0.00024 -0.00001 -0.00010 -0.00013 0.00000 0.00008 0.00031 -0.00042 0.00003 -0.00014 0.00011 0.00026 -0.00025 0.00023 -0.00035 -0.00015 0.00025 0.00057 0.00026 -0.00002 -0.00020 0.00017 -0.00081 -0.00023 -0.00035 -0.00045 0.00007 -0.00022 0.00062 -0.00017 -0.00033 -0.00150 -0.00022 -0.00037 -0.00155 -0.00001 -0.00016 -0.00134 0.00028 0.00012 0.00041 0.00032 0.00016 0.00045 0.00007 -0.00009 0.00020 0.00074 0.00075 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0.00043 0.00081 -0.00065 -0.00061 -0.00109 -0.00005 -0.00001 -0.00048 -0.00097 -0.00093 -0.00141 3.53839 3.63441 3.52367 2.71621 2.65880 2.71491 2.95484 2.94167 2.94557 2.07905 2.99080 2.90789 2.08291 2.92624 2.93409 2.95670 2.08117 2.07973 2.08557 2.07983 2.97756 2.08661 2.08760 2.08844 2.08643 2.94338 1.55496 1.78927 1.86425 1.97746 1.77060 2.03709 1.99992 1.78816 2.01186 1.94270 1.92306 1.92487 1.87256 1.78319 1.85515 1.98894 1.77805 2.04074 1.99132 1.88650 1.97219 1.85024 1.80973 1.96772 1.97833 1.65249 1.96145 1.98865 1.96372 1.98237 1.90622 1.80046 1.92070 1.96192 1.93804 1.96737 1.87584 1.80015 1.95775 1.92143 1.96696 1.94448 1.87382 1.84139 1.95316 1.94861 1.95914 1.86459 1.89535 1.95046 1.94009 1.85064 1.85500 1.97358 1.89486 0.42720 2.41946 -1.68674 -2.82759 1.38624 -0.66988 -0.58979 1.49883 -2.64679 1.26426 -2.93031 -0.79275 -2.80038 -0.71176 1.42580 0.94907 2.98573 -1.11729 -0.97639 1.06027 -3.04275 3.12072 -1.12580 1.05436 -1.23627 2.97794 0.88781 0.63105 -1.43792 2.75514 2.84173 0.77276 -1.31737 2.08228 -0.01512 -2.16162 -0.06726 -2.16466 1.97202 -2.13128 2.05451 -0.09200 1.68241 -0.38429 -2.44185 -2.58813 1.62836 -0.42920 -0.49222 -2.55892 1.66671 -1.42188 0.61630 2.75580 3.00428 -1.24073 0.89877 0.79585 2.83403 -1.30966 -0.95691 -2.99170 1.11454 0.95933 -1.07546 3.03077 -3.14084 1.10756 -1.06939 1.27094 -0.85026 -2.93561 -0.58978 -2.71099 1.48685 -2.80525 1.35673 -0.72862 -0.02610 2.08886 -2.08666 2.03075 -2.13747 -0.02981 -2.14650 -0.03154 2.07613 2.91429 -1.22575 0.82828 -1.36406 0.77909 2.83311 0.75264 2.89579 -1.33337 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000903 0.000091 0.006481 0.001252 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.375994e-06 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 2 3 4 5 6 6 6 6 7 7 7 8 8 8 8 9 10 10 11 11 11 12 12 13 13 9 14 13 14 14 7 10 11 15 9 13 16 9 10 12 17 18 19 20 12 21 22 23 24 14 1.8728 1.9234 1.8646 1.4371 1.4076 1.4355 1.5635 1.5568 1.5585 1.1002 1.5827 1.5387 1.1023 1.5484 1.5525 1.5647 1.1012 1.1006 1.1036 1.1005 1.5757 1.1042 1.1047 1.1051 1.1041 1.5566 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0009|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0005 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 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 9 7 7 7 10 10 11 6 6 6 9 9 13 9 9 9 10 10 12 2 2 2 7 7 8 6 6 6 8 8 19 6 6 6 12 12 21 8 8 8 11 11 23 1 1 1 3 3 7 2 2 2 4 4 5 2 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 10 11 15 11 15 15 9 13 16 13 16 16 10 12 17 12 17 17 7 8 18 8 18 18 8 19 20 19 20 20 12 21 22 21 22 22 11 23 24 23 24 24 3 7 14 7 14 14 4 5 13 5 13 13 89.0502 102.5498 106.7994 113.2923 101.4345 116.7213 114.5868 102.4458 115.3168 111.3306 110.1782 110.2339 107.2829 102.1782 106.291 113.9859 101.8585 116.9139 114.0852 108.0753 113.0392 105.9924 103.6978 112.7428 113.3339 94.6791 112.3754 113.9655 112.5081 113.5957 109.1973 103.1533 110.0456 112.414 111.0412 112.7225 107.4806 103.1442 112.1666 110.1165 112.6895 111.4039 107.3534 105.4574 111.9047 111.6393 112.2802 106.8765 108.5824 111.7315 111.1234 106.0544 106.2915 113.0957 108.578 -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 = 0.0001|-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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 14 14 14 9 9 9 10 10 10 11 11 11 15 15 15 7 7 7 11 11 11 15 15 15 7 7 7 10 10 10 15 15 15 6 6 6 13 13 13 16 16 16 6 6 6 9 9 9 16 16 16 10 10 10 12 12 12 17 17 17 9 9 9 12 12 12 17 17 17 9 9 9 10 10 10 17 17 17 6 6 6 21 21 21 22 22 22 1 1 1 3 3 3 7 7 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 9 9 9 14 14 14 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 7 8 18 4 5 13 9 13 16 9 13 16 9 13 16 8 19 20 8 19 20 8 19 20 12 21 22 12 21 22 12 21 22 2 8 18 2 8 18 2 8 18 1 3 14 1 3 14 1 3 14 2 7 18 2 7 18 2 7 18 6 19 20 6 19 20 6 19 20 11 23 24 11 23 24 11 23 24 8 23 24 8 23 24 8 23 24 2 4 5 2 4 5 2 4 24.5299 138.7024 -96.5729 -162.1033 79.3595 -38.4532 -33.7339 85.9476 -151.5353 72.4881 -167.8304 -45.3132 -160.4154 -40.7339 81.7832 54.3358 171.0193 -64.0815 -55.9753 60.7082 -174.3926 178.7797 -64.5367 60.3624 -70.839 170.6222 50.8615 36.1768 -82.3621 157.8773 162.8354 44.2965 -75.4641 119.3015 -0.9156 -123.8871 -3.9049 -124.1219 112.9065 -122.1206 117.6624 -5.3092 96.4069 -21.9646 -139.9168 -148.2619 93.3667 -24.5856 -28.2464 -146.6179 95.4299 -81.4464 35.3412 157.9224 172.1686 -71.0438 51.5374 45.6287 162.4163 -75.0025 -54.8073 -171.3815 63.9093 54.9811 -61.5932 173.6977 -179.9727 63.4531 -61.2561 72.8192 -48.7056 -168.192 -33.7956 -155.3204 85.1932 -160.7007 77.7745 -41.7119 -1.5098 119.6606 -119.6013 116.333 -122.4966 -1.7585 -123.0018 -1.8314 118.9067 167.0137 -70.1953 47.5191 -78.1524 44.6386 162.353 43.1789 165.9698 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.6095095999999 AuxInfo=1/0/N:11,12,10,6,8,7,9,13,14,1,3,4,5,2/E:(12,13)/rA:24ClSFFFCCCCCCCCCHHHHHHHHHH/rB:;;;;;s6;;s2s7s8;s6s8;s6;s8s11;s1s3s7;s2s4s5s13;s6;s7;s8;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.261750 0.000000 2.544345 3.360754 0.000000 3.381212 2.603607 2.572039 0.000000 2.792762 2.601370 3.458543 2.103186 0.000000 3.791398 3.739418 2.739011 4.691899 4.724293 0.000000 2.741492 2.752966 2.406890 3.682162 3.250627 1.566194 0.000000 5.147286 2.778385 3.973422 4.856089 4.792718 2.276222 2.455085 0.000000 3.986002 1.823898 3.388935 3.839178 3.336830 2.433675 1.559373 1.548868 0.000000 4.820271 3.301201 3.093603 4.617752 5.057654 1.554395 2.434669 1.553777 2.415600 0.000000 4.852656 4.623691 4.268751 6.037062 5.708662 1.557293 2.507317 2.440075 2.929303 2.406679 0.000000 5.644361 4.139351 4.888860 6.128316 5.751651 2.443603 2.957892 1.558256 2.489757 2.407510 1.553422 0.000000 1.792138 2.719176 1.358860 2.426279 2.411256 2.623258 1.537998 3.593709 2.555831 3.239434 3.919499 4.417044 0.000000 2.731183 1.819045 2.348877 1.338803 1.343309 3.789993 2.537931 3.904774 2.669215 3.917624 4.974606 5.038588 1.553005 0.000000 3.683899 4.523253 2.577341 4.942485 5.172063 1.096156 2.252267 3.324759 3.426044 2.266769 2.236831 3.425724 2.830496 4.220176 0.000000 2.630412 3.540461 3.223617 4.397821 3.477146 2.205125 1.117086 3.180732 2.198876 3.373685 2.607726 3.226885 2.175302 3.169318 2.743347 0.000000 6.047350 2.916320 4.726213 5.226850 5.284822 3.323872 3.443077 1.096831 2.242153 2.262567 3.426515 2.242887 4.408877 4.407755 4.326821 4.185364 0.000000 4.380554 2.416340 4.324214 4.519095 3.514867 3.221367 2.227578 2.222881 1.108650 3.391104 3.291735 2.674461 3.280268 3.255994 4.224054 2.349572 2.740646 0.000000 5.766000 4.304566 3.926715 5.591103 6.150465 2.230729 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4.786275 6.453232 5.364550 2.227596 2.695638 3.257621 3.347538 3.390422 1.104651 2.246726 4.102227 5.167008 2.733532 2.353062 4.260872 3.471301 3.750217 4.325613 1.781067 0.000000 5.965329 4.465550 5.518117 6.589747 5.401970 3.229237 3.290735 2.230299 2.661910 3.387426 2.246659 1.105103 4.784650 5.227268 4.238231 3.288620 2.744506 2.391706 3.766715 4.315607 2.997161 2.428894 0.000000 6.713436 5.071632 5.684075 7.247069 6.547740 3.216420 3.974944 2.203525 3.458160 2.870956 2.229722 1.104096 5.383999 6.015609 4.096608 4.314025 2.501951 3.677064 2.705874 3.895891 2.375281 2.982120 1.779924 0.000000 0.8628791 0.4836231 0.3891768 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= 174 174 174 174 174 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 6328 NPrTT= 31198 LenC2= 5855 LenP2D= 19462. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.31D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 173 173 173 173 173 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1505.43935891660 -1505.44839898530 -0.009040068692 -1505.67012761452 -0.221728629228 -1505.67329711248 -0.003169497953 -1505.67899619190 -0.005699079424 -1505.67907832861 -0.000082136706 -1505.67911133422 -0.000033005613 -1505.67888251453 0.000228819689 -1505.67888291057 -0.000000396044 -1505.67888297469 -0.000000064114 -1505.67888312024 -0.000000145550 -1505.67888312399 -0.000000003750 -1505.67888312424 -0.000000000249 -1505.67888312424 -0.000000000005 -1505.67888312426 -0.000000000017 -1505.67888312 15 1.501352228714e+03 -6.136278197697e+03 1.841874843790e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199842. IVT= 113638 IEndB= 113638 NGot= 402653184 MDV= 281225871 LenX= 281225871 LenY= 281194454 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.93045549e+00 -2.62501000e-02 3.95864933e-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 17 16 9 9 9 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.017509038 -0.027791233 0.021560396 -0.001929703 0.031961258 -0.019294001 0.003776520 -0.019714704 -0.051477934 -0.037623402 -0.008003970 -0.056898064 -0.030870172 0.006313720 0.066225464 0.000163832 -0.001093755 -0.001512241 0.009638837 -0.008183090 0.013211831 0.007600527 -0.004120080 0.000026842 0.016262664 0.001357007 0.011463561 -0.002338447 0.001029399 0.000505915 -0.000615588 -0.006550135 -0.000189215 0.003390040 0.006426550 -0.001015440 0.011842669 0.023824872 0.028754728 0.044018027 0.002620040 -0.002075146 -0.002141300 -0.002223243 -0.000269251 -0.002818756 0.002034521 -0.009220553 -0.000848174 0.003349569 0.000195838 0.000385622 -0.001615789 -0.004480354 0.005434776 -0.000802129 0.001068234 -0.005255737 0.000587078 0.000765249 0.000771633 -0.001001753 -0.002329521 -0.001824598 -0.001870571 0.003497338 -0.000998921 0.002744805 0.003481345 0.001488688 0.000721630 -0.001995020 0.066225464 0.016973198 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1505.70430912721 -1505.70437306569 -0.000063938480 -1505.70437043161 0.000002634072 -1505.70437406407 -0.000003632451 -1505.70426476718 0.000109296886 -1505.70426512215 -0.000000354965 -1505.70426505314 0.000000069007 -1505.70426516325 -0.000000110113 -1505.70426516479 -0.000000001538 -1505.70426516491 -0.000000000121 -1505.70426516498 -0.000000000067 -1505.70426516496 0.000000000015 -1505.70426516 12 1.500326347225e+03 -6.089371011533e+03 1.819184943603e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199842. IVT= 113638 IEndB= 113638 NGot= 402653184 MDV= 281225871 LenX= 281225871 LenY= 281194454 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= 15576 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 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 -100.717417 -88.117059 -24.305309 -24.296671 -24.295894 -10.110648 -10.074888 -9.965423 -9.952471 -9.929990 -9.929123 -9.914917 -9.913050 -9.906436 -9.196273 -7.718321 -7.022563 -7.008132 -7.007879 -5.741498 -5.737345 -5.727021 -1.160841 -1.124697 -1.104542 -0.840679 -0.800741 -0.763582 -0.702960 -0.683575 -0.653461 -0.649587 -0.574736 -0.558105 -0.529489 -0.508593 -0.500969 -0.497021 -0.482048 -0.465690 -0.457699 -0.440698 -0.428051 -0.404801 -0.379058 -0.371447 -0.366007 -0.358185 -0.354304 -0.350892 -0.335498 -0.333972 -0.329044 -0.321891 -0.316365 -0.309531 -0.307093 -0.295334 -0.289759 -0.284158 -0.275898 -0.232958 -0.072242 -0.044657 -0.023462 -0.003411 0.050894 0.067213 0.070781 0.089019 0.095054 0.099898 0.105589 0.112012 0.114286 0.117204 0.138944 0.149802 0.156606 0.161151 0.176223 0.181723 0.194776 0.204799 0.211145 0.226792 0.255095 0.263507 0.266307 0.273632 0.283639 0.301794 0.308818 0.315909 0.323664 0.336728 0.358808 0.367915 0.380115 0.387398 0.400467 0.410865 0.415408 0.426641 0.430944 0.447871 0.453821 0.458174 0.471289 0.482698 0.504920 0.517691 0.541184 0.582112 0.588732 0.609014 0.625406 0.642955 0.696091 0.704642 0.736391 0.766644 0.789392 0.830018 0.841826 0.858820 0.893098 0.918269 0.932331 0.947739 0.970614 0.979081 1.012764 1.026901 1.036761 1.044214 1.074105 1.087514 1.093098 1.112359 1.123884 1.158301 1.171946 1.191151 1.204331 1.215950 1.232071 1.294116 1.343940 1.440764 1.472826 1.859053 1.929575 1.981434 5.119993 5.133849 5.224637 5.883113 5.892079 5.917140 7.401450 8.741865 22.329227 22.447078 22.491284 22.568967 22.593956 22.622546 22.647260 22.652659 22.664025 52.940551 52.973377 52.980933 191.652896 217.624623 137.016878 121.095921 37.166985 37.167390 37.167049 15.962127 15.960488 15.957926 15.956612 15.958235 15.958401 15.958155 15.957896 15.956594 21.398185 18.392315 20.478635 20.497693 20.497886 17.453041 17.458848 17.473131 3.420148 3.641387 3.880092 1.542114 2.215738 2.162699 1.884146 1.758936 1.859041 1.636516 2.220208 1.920348 1.815470 1.582746 2.081084 1.967544 1.841348 1.501327 1.820738 1.302601 2.009338 1.725110 2.917678 2.391142 2.768234 1.958691 2.169799 2.748007 1.932781 2.382074 1.390593 1.441670 1.451701 2.519446 1.519468 1.364447 1.763905 2.476431 2.252581 2.035454 2.595458 2.292336 2.894585 3.116370 2.121024 2.624278 1.710677 1.422919 1.762312 1.624084 1.138046 1.580888 1.409726 1.539493 1.587572 1.465082 1.481334 1.337514 1.785156 1.466852 1.779113 1.533521 1.572364 1.669284 1.685507 1.572934 1.395023 1.760956 1.538500 1.496800 1.591777 1.836733 1.632618 1.966117 1.719341 1.985222 1.886640 1.635336 2.135958 2.221979 2.438751 2.350257 2.473950 2.582494 1.959034 2.169527 2.155772 2.207546 1.987185 1.914371 2.222209 2.037342 2.346221 2.531175 2.302641 2.155609 2.974435 2.897245 2.967309 2.930444 2.608220 3.008787 3.080330 3.265056 3.087636 3.099539 3.109485 3.145798 3.212936 3.164934 3.431633 3.268041 3.321547 3.049225 3.320402 2.979069 2.997949 2.988442 3.315145 3.322740 3.178337 3.251107 2.845257 2.956884 3.048600 3.106672 2.982132 3.059682 2.928556 6.431532 6.458090 6.405243 13.846594 13.885278 13.859197 16.516489 16.516580 16.572808 29.757070 34.797003 57.409093 57.408863 57.399594 57.413019 57.411089 57.412717 57.378676 57.367777 57.379108 135.435928 135.438022 135.435801 495.229833 561.842457 1.500326347225D+03 PT1115.500S 2018-04-21T12:19:29.000+02:00 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 24 Cl S F F F C C C C C C C C C H H H H H H H H H H 0.079875 0.350750 -0.091122 -0.097992 -0.098501 -0.178841 -0.042587 -0.090160 -0.663741 -0.502636 -0.493270 -0.471285 -0.224139 -0.053703 0.279373 0.287457 0.266705 0.317182 0.236023 0.271673 0.246036 0.216315 0.213509 0.243078 0.00000 -10.11065 -10.07489 -9.96542 -9.95247 -9.92999 -9.92912 -9.91492 -9.91305 -9.90644 -9.19627 -7.71832 -7.02256 -7.00813 -7.00788 -5.74150 -5.73734 -5.72702 -1.16084 -1.12470 -1.10454 -0.84068 -0.80074 -0.76358 -0.70296 -0.68358 -0.65346 -0.64959 -0.57474 -0.55811 -0.52949 -0.50859 -0.50097 -0.49702 -0.48205 -0.46569 -0.45770 -0.44070 -0.42805 -0.40480 -0.37906 -0.37145 -0.36601 -0.35819 -0.35430 -0.35089 -0.33550 -0.33397 -0.32904 -0.32189 -0.31636 -0.30953 -0.30709 -0.29533 -0.28976 -0.28416 -0.27590 -0.23296 -0.07224 -0.04466 -0.02346 -0.00341 0.05089 0.06721 0.07078 0.08902 0.09505 0.09990 0.10559 0.11201 0.11429 0.11720 0.13894 0.14980 0.15661 0.16115 0.17622 0.18172 0.19478 0.20480 0.21114 0.22679 0.25510 0.26351 0.26631 0.27363 0.28364 0.30179 0.30882 0.31591 0.32366 0.33673 0.35881 0.36792 0.38012 0.38740 0.40047 0.41087 0.41541 0.42664 0.43094 0.44787 0.45382 0.45817 0.47129 0.48270 0.50492 0.51769 0.54118 0.58211 0.58873 0.60901 0.62541 0.64295 0.69609 0.70464 0.73639 0.76664 0.78939 0.83002 0.84183 0.85882 0.89310 0.91827 0.93233 0.94774 0.97061 0.97908 1.01276 1.02690 1.03676 1.04421 1.07411 1.08751 1.09310 1.11236 1.12388 1.15830 1.17195 1.19115 1.20433 1.21595 1.23207 1.29412 1.34394 1.44076 1.47283 1.85905 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0.38210 0.11245 0.27265 -0.49101 0.44951 0.83024 1.94502 -0.84299 1.06177 -0.25202 -1.01716 -1.93796 1.19937 -0.76516 -0.37166 0.41701 -0.59665 0.98040 -1.69767 0.71535 -0.32122 -0.07863 -0.30531 -0.03575 -0.60419 0.00547 0.72893 1.50418 -1.21955 0.05175 -0.51803 -0.52236 0.34080 -1.92529 -2.41008 0.32146 0.66797 0.18990 0.88099 -1.43569 -0.02258 0.13438 -0.08475 -0.05686 -0.11130 0.15109 -0.02010 -0.05471 0.03837 -0.19347 0.09853 -0.05167 0.04489 0.06701 0.05729 -0.08499 0.09808 0.04310 -0.02565 0.03390 0.00219 -0.00568 0.00574 -0.04286 0.01731 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74386 1.22398 0.97485 1.01065 1.09350 0.91049 1.79904 1.78954 1.79832 0.22751 0.22865 0.22767 0.87702 0.75231 0.86668 0.87412 0.69347 0.86823 0.74110 1.22725 0.97888 1.00694 1.09212 0.84800 1.78973 1.79802 1.80637 0.21229 0.21110 0.20932 0.58719 0.69274 0.80567 0.32070 0.59327 0.76512 1.13102 0.86126 1.02823 0.92186 1.42275 1.38384 1.09865 0.48415 0.46920 0.33017 1.13103 0.86124 1.03147 0.91202 1.17412 1.41745 1.31547 0.35684 0.48421 0.44260 1.13105 0.86124 1.03017 0.91348 1.36945 1.41405 1.11735 0.47822 0.48758 0.34542 1.17438 0.81409 0.72616 0.59577 0.83555 0.91621 0.84666 0.01571 0.22630 0.02471 1.17435 0.81402 0.72423 0.55267 0.83913 0.84910 0.92866 -0.05048 0.04340 0.16763 1.17438 0.81409 0.72684 0.57500 0.83525 0.91149 0.85414 -0.02533 0.18750 0.04935 1.17450 0.81395 0.71526 0.76829 0.82096 0.83922 0.89455 0.12685 0.13623 0.31769 1.17431 0.81417 0.72266 0.64695 0.93501 0.83109 0.89041 0.28589 0.07928 0.11227 1.17432 0.81421 0.72289 0.64332 0.88074 0.86139 0.90494 0.16067 0.12248 0.20257 1.17433 0.81422 0.72340 0.64002 0.89432 0.85071 0.89930 0.17819 0.10525 0.18421 1.17477 0.81364 0.74688 0.72927 0.92419 0.79565 0.66632 0.13637 0.07292 0.09549 1.17480 0.81375 0.76507 0.60263 0.76191 0.91042 0.67399 0.10023 0.09829 0.08881 0.51581 0.20439 0.51193 0.19400 0.51622 0.22259 0.51506 0.17184 0.51436 0.25329 0.51231 0.21340 0.51529 0.24226 0.51559 0.26832 0.51524 0.27079 0.51483 0.24380 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 Cl S F F F C C C C C C C C C H H H H H H H H H H 0.040108 0.314191 -0.131130 -0.126460 -0.148012 -0.175544 -0.042699 -0.102699 -0.607497 -0.492041 -0.487528 -0.463952 -0.155504 0.010099 0.279799 0.294070 0.261187 0.313104 0.232351 0.274288 0.242445 0.216084 0.213968 0.241370 0.00000 2.09986904e+00 1.12918555e-01 3.68417411e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.3373 0.2870 0.9364 5.4265 -98.0554 -96.6872 -96.5404 0.6622 0.2240 -1.0412 -0.9611 0.4072 0.5539 0.6622 0.2240 -1.0412 61.2572 3.3995 -6.9933 17.2621 0.0059 -8.7821 17.5343 1.6710 -3.2336 3.5855 -2175.5968 -1061.1510 -476.8096 -50.0981 4.9765 -46.1725 63.2381 25.9164 69.2817 -530.0637 -450.9909 -256.3480 17.2818 2.4028 -14.7195 0 -1505.7042652 3.959E-9 1.834E-4 -0.7145182,0.3027073,0.4118109,0.4923133,0.1665106,-0.7741259 C01 [X(C9H10Cl1F3S1)] 2.099869 0.1129186 0.3684174 @ -0.000020983 -0.000040668 0.000083331 0.000237940 -0.000090924 -0.000060844 0.000082020 0.000076094 -0.000269246 0.000143068 -0.000059958 0.000070108 -0.000319425 0.000088845 0.000843333 -0.000009978 -0.000091964 -0.000112031 0.000055014 0.000222957 0.000171002 0.000170565 -0.000066848 -0.000032334 -0.000203257 0.000128663 0.000010396 -0.000037288 -0.000135578 -0.000018211 0.000072741 0.000025704 0.000032996 -0.000017806 0.000012143 0.000018100 0.000248813 -0.000449690 0.000116090 -0.000290545 0.000384545 -0.000794606 0.000003393 -0.000000478 0.000003088 0.000038264 -0.000061330 -0.000085774 -0.000051961 0.000063476 -0.000005391 0.000028034 -0.000023042 -0.000008955 0.000005766 -0.000026473 0.000024842 -0.000123253 -0.000005984 0.000013995 0.000014972 0.000003621 0.000000802 -0.000008260 -0.000001928 0.000037319 -0.000004955 0.000028050 0.000015793 -0.000012879 0.000020765 -0.000053804 232.6095095999999 AuxInfo=1/0/N:11,12,10,6,8,7,9,13,14,1,3,4,5,2/E:(12,13)/rA:24ClSFFFCCCCCCCCCHHHHHHHHHH/rB:;;;;;s6;;s2s7s8;s6s8;s6;s8s11;s1s3s7;s2s4s5s13;s6;s7;s8;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000297705 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C9H10ClF3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 232.6095095999999 0 1 AuxInfo=1/0/N:11,12,10,6,8,7,9,13,14,1,3,4,5,2/E:(12,13)/rA:24ClSFFFCCCCCCCCCHHHHHHHHHH/rB:;;;;;s6;;s2s7s8;s6s8;s6;s8s11;s1s3s7;s2s4s5s13;s6;s7;s8;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2163.inp" -scrdir="/scratch/" chk=000297705-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 000297705 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 32 19 19 19 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 18.9984033 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 1 1 1 0 0 0 0 0 0 0 0 0 1 1 1 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 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| 0.000943 0.000224 0.041661 0.009741 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.463214e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1264.1554393548 176 400 176 62 62 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 24 24 24 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 0 232.6095095999999 AuxInfo=1/0/N:11,12,10,6,8,7,9,13,14,1,3,4,5,2/E:(12,13)/rA:24ClSFFFCCCCCCCCCHHHHHHHHHH/rB:;;;;;s6;;s2s7s8;s6s8;s6;s8s11;s1s3s7;s2s4s5s13;s6;s7;s8;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.466914 0.000000 2.647096 3.207390 0.000000 3.318989 2.720546 2.722854 0.000000 2.999491 2.732472 3.635828 2.274964 0.000000 3.742909 3.839151 2.802508 4.909305 4.584747 0.000000 2.832819 2.844844 2.471730 3.771280 3.051369 1.563533 0.000000 5.240714 2.903142 3.899865 5.130193 4.691462 2.286527 2.462331 0.000000 4.166878 1.923388 3.334837 3.966659 3.172218 2.452758 1.582651 1.548440 0.000000 4.803637 3.398045 3.026284 4.977558 5.049871 1.556814 2.434362 1.552486 2.412905 0.000000 4.841303 4.752571 4.339942 6.210823 5.446868 1.558531 2.506440 2.460148 2.961965 2.411373 0.000000 5.707358 4.261845 4.887912 6.323715 5.491065 2.455508 2.949437 1.564667 2.491007 2.420071 1.575703 0.000000 1.872777 2.739505 1.437088 2.474487 2.430497 2.621008 1.538676 3.596860 2.559746 3.239997 3.918836 4.410816 0.000000 2.842572 1.864576 2.405614 1.407563 1.435482 3.830588 2.513352 3.967388 2.656533 4.032671 4.976833 5.038242 1.556581 0.000000 3.509637 4.591699 2.682172 5.135623 5.050915 1.100177 2.239509 3.338344 3.438935 2.274723 2.250834 3.453740 2.807645 4.250235 0.000000 2.735541 3.602934 3.320658 4.317602 3.063395 2.216668 1.102326 3.195201 2.219608 3.377846 2.637750 3.237490 2.142534 3.026329 2.745299 0.000000 6.166603 3.034893 4.615921 5.549964 5.248525 3.341043 3.456488 1.101238 2.235344 2.273916 3.450420 2.251059 4.419641 4.499659 4.348129 4.200163 0.000000 4.615771 2.465180 4.284791 4.502215 3.174322 3.254062 2.250073 2.226871 1.100580 3.392816 3.356374 2.694629 3.271567 3.141284 4.253172 2.391336 2.724356 0.000000 5.714797 4.410349 3.881471 6.002649 6.151593 2.224821 3.437242 2.222626 3.417538 1.103645 2.659887 2.678212 4.266797 5.121283 2.693298 4.283647 2.688277 4.308666 0.000000 4.674848 3.018506 2.424142 4.315056 4.854853 2.242020 2.736997 2.233640 2.710382 1.100519 3.428071 3.433496 3.001907 3.624367 2.691141 3.814995 2.690041 3.795797 1.796647 0.000000 5.586030 5.677066 4.946941 7.082911 6.485963 2.197254 3.476622 3.193120 3.969534 2.833108 1.104166 2.225165 4.762034 5.925533 2.515192 3.645948 4.056081 4.420741 2.647345 3.861219 0.000000 4.667512 5.199062 4.786275 6.453232 5.364550 2.227596 2.695639 3.257621 3.347537 3.390422 1.104652 2.246726 4.102227 5.167008 2.733532 2.353062 4.260872 3.471302 3.750217 4.325614 1.781068 0.000000 5.965329 4.465550 5.518116 6.589747 5.401969 3.229237 3.290735 2.230298 2.661909 3.387426 2.246658 1.105103 4.784650 5.227267 4.238231 3.288619 2.744506 2.391706 3.766714 4.315607 2.997161 2.428894 0.000000 6.713436 5.071632 5.684075 7.247069 6.547740 3.216421 3.974944 2.203525 3.458160 2.870956 2.229723 1.104096 5.383999 6.015609 4.096608 4.314026 2.501950 3.677064 2.705874 3.895891 2.375282 2.982120 1.779925 0.000000 C9H10ClF3S 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 0 232.6095095999999 AuxInfo=1/0/N:11,12,10,6,8,7,9,13,14,1,3,4,5,2/E:(12,13)/rA:24ClSFFFCCCCCCCCCHHHHHHHHHH/rB:;;;;;s6;;s2s7s8;s6s8;s6;s8s11;s1s3s7;s2s4s5s13;s6;s7;s8;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.8628791 0.4836231 0.3891768 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= 6328 NPrTT= 31198 LenC2= 5855 LenP2D= 19462. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.31D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 173 173 173 173 173 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1505.45511167060 -1505.42730396140 0.027807709205 -1505.69006400012 -0.262760038721 -1505.69269767587 -0.002633675747 -1505.70392897377 -0.011231297904 -1505.70419101173 -0.000262037961 -1505.70424806803 -0.000057056301 -1505.70424988833 -0.000001820297 -1505.70425747679 -0.000007588456 -1505.70425801400 -0.000000537217 -1505.70425793806 0.000000075939 -1505.70425809874 -0.000000160680 -1505.70425810195 -0.000000003203 -1505.70425810221 -0.000000000258 -1505.70425810225 -0.000000000046 -1505.70425810227 -0.000000000015 -1505.70425810 16 1.500326387912e+03 -6.089371311872e+03 1.819185226503e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200130. IVT= 113926 IEndB= 113926 NGot= 402653184 MDV= 281225583 LenX= 281225583 LenY= 281194166 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= 15576 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652764 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124093472. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 9.42D-15 1.33D-09 XBig12= 1.44D+02 3.24D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 9.42D-15 1.33D-09 XBig12= 2.23D+01 7.16D-01. 72 vectors produced by pass 2 Test12= 9.42D-15 1.33D-09 XBig12= 2.52D-01 8.24D-02. 72 vectors produced by pass 3 Test12= 9.42D-15 1.33D-09 XBig12= 2.49D-04 2.39D-03. 52 vectors produced by pass 4 Test12= 9.42D-15 1.33D-09 XBig12= 6.04D-08 1.88D-05. 6 vectors produced by pass 5 Test12= 9.42D-15 1.33D-09 XBig12= 5.39D-12 1.80D-07. 3 vectors produced by pass 6 Test12= 9.42D-15 1.33D-09 XBig12= 2.10D-15 6.96D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 349 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 114.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 133.955 -5.587 117.726 -0.456 -6.607 91.919 213.761 -20.098 213.216 -0.208 -22.962 172.906 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1133.400S 2018-04-21T12:24:19.000+02:00 -100.71740 -88.11705 -24.30531 -24.29668 -24.29589 -10.11065 -10.07488 -9.96542 -9.95247 -9.92999 -9.92913 -9.91491 -9.91305 -9.90645 -9.19626 -7.71831 -7.02255 -7.00812 -7.00787 -5.74149 -5.73734 -5.72701 -1.16084 -1.12469 -1.10454 -0.84068 -0.80074 -0.76358 -0.70296 -0.68358 -0.65346 -0.64959 -0.57474 -0.55810 -0.52949 -0.50859 -0.50097 -0.49702 -0.48205 -0.46569 -0.45770 -0.44070 -0.42805 -0.40480 -0.37906 -0.37145 -0.36601 -0.35818 -0.35430 -0.35089 -0.33550 -0.33397 -0.32904 -0.32189 -0.31636 -0.30953 -0.30709 -0.29533 -0.28976 -0.28415 -0.27588 -0.23295 -0.07224 -0.04465 -0.02345 -0.00341 0.05090 0.06722 0.07078 0.08902 0.09505 0.09990 0.10559 0.11201 0.11428 0.11721 0.13895 0.14981 0.15660 0.16115 0.17622 0.18172 0.19478 0.20480 0.21114 0.22680 0.25510 0.26351 0.26632 0.27364 0.28365 0.30179 0.30883 0.31595 0.32366 0.33675 0.35879 0.36794 0.38013 0.38740 0.40048 0.41087 0.41542 0.42665 0.43094 0.44788 0.45382 0.45817 0.47130 0.48270 0.50492 0.51769 0.54120 0.58210 0.58874 0.60901 0.62539 0.64297 0.69612 0.70467 0.73641 0.76666 0.78938 0.83002 0.84183 0.85881 0.89307 0.91826 0.93233 0.94773 0.97060 0.97907 1.01277 1.02690 1.03674 1.04421 1.07410 1.08751 1.09311 1.11237 1.12388 1.15829 1.17193 1.19115 1.20433 1.21594 1.23207 1.29410 1.34394 1.44077 1.47282 1.85903 1.92959 1.98145 5.11999 5.13384 5.22463 5.88318 5.89211 5.91714 7.40144 8.74187 22.32922 22.44707 22.49128 22.56896 22.59396 22.62254 22.64726 22.65265 22.66402 52.94055 52.97338 52.98094 191.65290 217.62464 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 Cl S F F F C C C C C C C C C H H H H H H H H H H 0.040140 0.314185 -0.131133 -0.126469 -0.148030 -0.175492 -0.042675 -0.102700 -0.607345 -0.492384 -0.487632 -0.463656 -0.155626 0.010189 0.279785 0.294072 0.261175 0.313056 0.232474 0.274328 0.242465 0.216089 0.213890 0.241293 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 Cl S F F F C C C C C C C C C 0.040140 0.314185 -0.131133 -0.126469 -0.148030 0.104293 0.251397 0.158475 -0.294289 0.014419 -0.029078 -0.008473 -0.155626 0.010189 0.00000 2.08901328e+00 1.69729378e-01 -4.05594831e-01 1.33955354e+02 -5.58676454e+00 1.17725691e+02 -4.55620398e-01 -6.60745701e+00 9.19193664e+01 -19.5706 -9.3258 -0.0019 0.0018 0.0022 6.3343 60.7986 87.8655 138.9909 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 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 60.7426 87.7421 138.9905 176.4353 201.2091 217.5786 252.7733 268.9473 284.6883 316.2250 318.9953 353.5801 379.4542 432.6976 458.6934 489.7875 539.1564 595.8126 653.7459 719.9795 755.0591 764.0590 798.8385 822.9854 847.1106 872.4221 888.8376 914.4736 925.2939 940.2540 955.1584 960.5255 963.9072 1000.8435 1028.2598 1043.7615 1053.0244 1104.0381 1116.7561 1133.3530 1145.9747 1170.0791 1186.6318 1194.4266 1212.9391 1229.9507 1263.0325 1270.0636 1280.1536 1298.5103 1300.1974 1307.3978 1324.2284 1467.8343 1475.5597 1492.6228 3003.0938 3016.5261 3035.4944 3054.8729 3058.7954 3072.7847 3080.3460 3083.4300 3094.3163 3114.1869 9.1555 3.8101 9.9308 7.4898 8.6523 8.3902 2.5303 8.3448 6.6376 8.1168 5.1725 11.2247 13.9261 8.1142 2.2732 6.7186 9.6219 5.4185 4.8652 8.7822 3.9976 4.4342 1.7366 3.6879 3.2962 2.7634 2.9800 4.0703 2.9974 4.1271 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