Gaussian 09 GINC-KIMIK2079 CBGUSER 000267540 EM64L-G09RevD.01 2-Mar-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 253.11050959999983 0 1 AuxInfo=1/0/N:16,15,14,13,9,10,8,12,11,17,18,1,2,3,7,5,6,4/E:(12,13,14)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,10.3,15.1/rA:27FFFOOOO1CCCC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;;s4;s5s8;s6s8;s4;s5s11;s11;s12;s13;s14s15;s6s7;s1s2s3s17;s8;s9;s9;s10;s10;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32370.inp" -scrdir="/scratch/" chk=000267540.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 000267540 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 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 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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 R27 R28 1 2 3 4 4 5 5 6 6 7 8 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 17 18 18 18 8 11 9 12 10 17 17 9 10 19 20 21 22 23 12 13 14 15 24 16 25 16 26 27 18 1.335 1.3355 1.3358 1.4611 1.3896 1.4514 1.3877 1.4593 1.3652 1.1956 1.5329 1.5316 1.1149 1.1047 1.106 1.1081 1.1067 1.4117 1.3968 1.3972 1.3989 1.0881 1.3987 1.0883 1.4001 1.0894 1.0894 1.549 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 10 4 4 4 9 9 10 5 5 5 8 8 20 6 6 6 8 8 22 4 4 12 5 5 11 11 11 15 12 12 16 13 13 16 14 14 15 6 6 7 1 1 1 2 2 3 4 5 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 11 12 17 9 10 19 10 19 19 8 20 21 20 21 21 8 22 23 22 23 23 12 13 13 11 14 14 15 24 24 16 25 25 16 26 26 15 27 27 7 18 18 2 3 17 3 17 17 113.5773 113.1358 117.9401 110.0677 102.2051 106.9723 113.4362 111.3868 112.1831 109.832 108.0406 102.599 112.5333 112.9042 110.372 108.1398 110.8605 102.0838 111.5131 113.7049 110.1379 122.33 116.8512 120.8095 122.022 117.3836 120.5665 118.3301 119.9863 121.6832 118.4402 119.871 121.6888 120.9179 119.3215 119.76 120.9277 119.3319 119.7401 126.2671 105.4839 128.2482 105.7128 105.6475 113.1354 105.7361 113.0279 112.9023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 8 8 12 12 12 9 9 17 17 17 10 10 4 4 4 10 10 10 19 19 19 4 4 4 9 9 9 19 19 19 4 4 13 13 4 4 12 12 5 5 11 11 11 11 24 24 12 12 25 25 13 13 26 26 6 6 6 7 7 7 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 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 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 8 8 8 11 11 9 9 9 12 12 10 10 10 17 17 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 9 10 19 12 13 8 20 21 11 14 8 22 23 7 18 5 20 21 5 20 21 5 20 21 6 22 23 6 22 23 6 22 23 5 14 5 14 15 24 15 24 16 25 16 25 16 26 16 26 15 27 15 27 14 27 14 27 1 2 3 1 2 3 44.1829 164.9963 -76.9755 -15.6771 165.4214 48.1862 -74.9007 168.4875 -19.7047 162.2047 -90.3912 32.1435 149.4249 -0.2479 -179.9542 -61.7601 58.6417 -175.595 -175.568 -55.1663 70.5971 56.7183 177.12 -57.1167 172.0572 49.9222 -75.3339 -69.4925 168.3724 43.1163 57.8066 -64.3285 170.4154 2.1497 -179.8194 -178.9915 -0.9606 179.4497 -0.7814 0.5305 -179.7006 178.6485 -1.3523 0.5287 -179.4721 0.3045 -179.9855 -179.4603 0.2497 0.3044 -179.9118 -179.6947 0.089 -0.733 179.4842 179.5582 -0.2246 -2.0343 118.0723 -121.9623 178.2673 -61.6262 58.3392 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 149 162 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= 8001 NPrTT= 42021 LenC2= 6789 LenP2D= 22536. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 6.63D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00075 0.00332 0.00616 0.00873 0.01462 0.01874 0.01986 0.02005 0.02094 0.02099 0.02104 0.02115 0.02117 0.02119 0.02196 0.04238 0.04531 0.04796 0.05101 0.05202 0.05431 0.06017 0.08160 0.09965 0.11046 0.11204 0.11356 0.11644 0.13453 0.15565 0.15965 0.15997 0.16000 0.16011 0.17888 0.19594 0.20612 0.21241 0.22002 0.22535 0.23485 0.24453 0.24508 0.24970 0.25373 0.26173 0.27645 0.28365 0.29436 0.32091 0.32809 0.32983 0.33045 0.33149 0.34876 0.34883 0.34931 0.35007 0.35029 0.36083 0.37101 0.39528 0.39993 0.41910 0.43863 0.44766 0.45098 0.45777 0.45975 0.46180 0.46673 0.49656 0.51051 0.57544 1.04343 RFO step: Lambda=-1.12253479D-06. 1 2 3 0.00134584 0.00000537 0.00000000 0.00000230 0.00000090 0.00000090 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 R27 R28 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 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 2.66489 2.66371 2.63826 2.79667 2.68505 2.78674 2.67715 2.82251 2.60386 2.34312 2.90336 2.89756 2.09465 2.09509 2.08006 2.08396 2.07925 2.68492 2.66152 2.66284 2.66750 2.06827 2.66694 2.06812 2.67707 2.06856 2.06863 2.93428 1.98311 1.97208 2.03899 1.91513 1.80821 1.90105 1.98584 1.91532 1.93432 1.91477 1.91278 1.84648 1.92062 1.94887 1.91887 1.90785 1.91873 1.82578 1.92479 1.94830 1.93590 2.12853 2.05531 2.09933 2.12874 2.06104 2.09339 2.08851 2.07171 2.12292 2.09090 2.06825 2.12401 2.09665 2.08717 2.09934 2.09732 2.08742 2.09843 2.22386 1.88622 2.17309 1.87739 1.88234 1.94027 1.88205 1.94272 1.93638 0.78057 2.90704 -1.31642 -0.24003 2.89549 0.84314 -1.26744 2.94775 -0.30135 2.84769 -1.58336 0.53174 2.61123 -0.00541 -3.14047 -1.10373 1.00212 3.13810 -3.12018 -1.01434 1.12164 0.98456 3.09040 -1.05680 3.11128 0.99985 -1.16053 -1.09343 3.07833 0.91795 1.07480 -1.03663 3.08618 -0.02208 3.11193 3.12574 -0.02344 -3.12307 0.00847 0.01255 -3.13909 -3.13481 -0.00104 0.01408 -3.13534 0.00749 3.14089 -3.12375 0.00966 0.00591 3.14114 -3.12761 0.00763 -0.01680 3.13119 3.13304 -0.00216 -1.00727 1.08536 -3.10192 2.14061 -2.04994 0.04597 0.00013 -0.00038 0.00025 0.00004 0.00001 0.00001 0.00001 0.00027 -0.00014 0.00046 0.00004 0.00007 -0.00003 0.00000 0.00003 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00002 -0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00012 0.00001 0.00001 0.00011 -0.00002 0.00003 -0.00003 -0.00003 0.00002 0.00003 0.00000 -0.00002 -0.00002 0.00001 0.00002 0.00000 0.00012 -0.00004 -0.00005 -0.00002 -0.00003 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00008 0.00002 -0.00010 0.00010 0.00008 -0.00013 0.00018 -0.00011 -0.00010 0.00000 -0.00003 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00004 0.00001 -0.00004 0.00001 0.00002 0.00000 0.00002 0.00001 0.00000 0.00002 -0.00002 -0.00003 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00003 -0.00001 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00007 0.00002 0.00002 -0.00001 0.00007 0.00075 -0.00136 0.00054 0.00006 -0.00001 0.00009 0.00004 -0.00010 -0.00002 0.00028 0.00009 0.00043 -0.00006 0.00001 0.00007 -0.00006 0.00001 -0.00004 0.00011 0.00008 0.00007 -0.00002 0.00008 -0.00002 -0.00002 0.00003 0.00003 0.00017 0.00044 0.00006 0.00012 -0.00008 0.00013 -0.00029 -0.00022 0.00002 0.00043 0.00007 -0.00022 -0.00008 0.00010 0.00013 -0.00002 0.00084 0.00023 -0.00030 -0.00005 -0.00043 -0.00027 -0.00003 0.00007 -0.00004 -0.00015 0.00008 0.00007 -0.00001 0.00004 -0.00002 -0.00004 0.00003 0.00001 0.00004 0.00006 -0.00010 -0.00001 0.00009 -0.00008 0.00019 0.00015 -0.00037 0.00003 0.00008 -0.00109 0.00092 0.00055 -0.00044 -0.00077 -0.00099 -0.00057 0.00024 0.00061 0.00054 0.00051 0.00069 -0.00098 -0.00083 0.00474 0.00536 0.00499 -0.00238 -0.00045 0.00054 0.00038 0.00051 0.00056 0.00040 0.00053 0.00014 -0.00002 0.00012 -0.00018 -0.00097 -0.00028 -0.00030 -0.00109 -0.00040 -0.00011 -0.00090 -0.00021 0.00062 0.00047 0.00025 0.00009 -0.00041 -0.00040 -0.00005 -0.00004 -0.00020 -0.00028 -0.00005 -0.00014 -0.00004 -0.00007 -0.00005 -0.00008 -0.00003 -0.00007 0.00006 0.00002 0.00008 0.00012 0.00010 0.00014 -0.00666 -0.00699 -0.00574 -0.00480 -0.00513 -0.00389 0.00008 -0.00037 0.00023 0.00003 0.00000 -0.00005 0.00002 0.00064 -0.00048 0.00028 0.00007 -0.00020 -0.00005 0.00001 0.00000 0.00003 -0.00005 -0.00003 -0.00005 -0.00005 -0.00005 -0.00001 -0.00005 -0.00001 -0.00002 -0.00002 -0.00002 0.00023 -0.00024 -0.00021 0.00002 -0.00007 -0.00039 -0.00007 -0.00006 0.00033 0.00020 -0.00012 -0.00002 -0.00015 0.00002 0.00018 0.00006 0.00008 -0.00035 -0.00018 0.00018 0.00002 0.00022 0.00008 -0.00009 0.00001 0.00005 -0.00006 0.00001 -0.00003 0.00000 0.00002 -0.00002 -0.00003 0.00005 0.00002 0.00003 -0.00005 0.00000 0.00004 -0.00005 -0.00001 0.00033 -0.00032 0.00033 -0.00030 0.00010 0.00000 0.00000 -0.00012 0.00030 -0.00002 -0.00002 -0.00014 -0.00013 0.00036 0.00041 0.00043 -0.00021 -0.00012 0.00090 0.00096 0.00094 0.00004 -0.00061 -0.00054 -0.00061 -0.00039 0.00003 -0.00005 0.00017 -0.00046 -0.00053 -0.00031 0.00005 0.00032 -0.00011 -0.00031 -0.00004 -0.00047 0.00025 0.00051 0.00009 0.00010 0.00000 0.00009 0.00000 -0.00003 -0.00004 -0.00002 -0.00003 -0.00010 -0.00007 -0.00001 0.00002 0.00006 -0.00007 0.00007 -0.00005 0.00005 -0.00005 0.00001 -0.00009 -0.00007 0.00003 0.00005 0.00016 0.00154 0.00201 0.00193 0.00091 0.00139 0.00131 0.00083 -0.00173 0.00077 0.00009 -0.00001 0.00005 0.00005 0.00054 -0.00050 0.00056 0.00016 0.00023 -0.00011 0.00002 0.00007 -0.00004 -0.00004 -0.00007 0.00006 0.00003 0.00002 -0.00003 0.00003 -0.00003 -0.00003 0.00002 0.00001 0.00040 0.00020 -0.00015 0.00015 -0.00015 -0.00025 -0.00036 -0.00028 0.00035 0.00063 -0.00004 -0.00023 -0.00023 0.00012 0.00031 0.00005 0.00092 -0.00012 -0.00048 0.00013 -0.00041 -0.00005 0.00005 -0.00002 -0.00003 -0.00010 0.00002 0.00008 -0.00004 0.00004 0.00000 -0.00006 0.00000 0.00006 0.00005 0.00009 -0.00015 -0.00001 0.00014 -0.00013 0.00018 0.00049 -0.00068 0.00036 -0.00022 -0.00099 0.00092 0.00055 -0.00056 -0.00047 -0.00102 -0.00059 0.00010 0.00048 0.00090 0.00092 0.00112 -0.00119 -0.00095 0.00564 0.00631 0.00593 -0.00234 -0.00106 0.00000 -0.00024 0.00012 0.00059 0.00035 0.00070 -0.00031 -0.00055 -0.00020 -0.00012 -0.00065 -0.00039 -0.00061 -0.00114 -0.00088 0.00015 -0.00038 -0.00012 0.00072 0.00048 0.00034 0.00009 -0.00044 -0.00044 -0.00007 -0.00007 -0.00030 -0.00035 -0.00007 -0.00012 0.00002 -0.00013 0.00002 -0.00013 0.00002 -0.00012 0.00007 -0.00007 0.00001 0.00015 0.00016 0.00030 -0.00512 -0.00497 -0.00381 -0.00389 -0.00374 -0.00258 2.66573 2.66198 2.63903 2.79677 2.68503 2.78679 2.67721 2.82305 2.60336 2.34368 2.90352 2.89779 2.09454 2.09511 2.08012 2.08392 2.07922 2.68485 2.66158 2.66287 2.66751 2.06824 2.66697 2.06809 2.67704 2.06857 2.06864 2.93468 1.98331 1.97193 2.03914 1.91498 1.80795 1.90069 1.98556 1.91567 1.93495 1.91473 1.91255 1.84625 1.92074 1.94918 1.91892 1.90878 1.91862 1.82530 1.92492 1.94788 1.93585 2.12858 2.05529 2.09930 2.12863 2.06106 2.09347 2.08847 2.07175 2.12292 2.09084 2.06825 2.12407 2.09671 2.08726 2.09919 2.09732 2.08755 2.09830 2.22404 1.88671 2.17241 1.87775 1.88212 1.93928 1.88297 1.94327 1.93583 0.78010 2.90602 -1.31701 -0.23993 2.89597 0.84405 -1.26652 2.94886 -0.30254 2.84674 -1.57772 0.53805 2.61716 -0.00775 -3.14153 -1.10372 1.00188 3.13822 -3.11960 -1.01399 1.12235 0.98425 3.08985 -1.05699 3.11115 0.99920 -1.16092 -1.09404 3.07719 0.91707 1.07495 -1.03701 3.08606 -0.02136 3.11241 3.12608 -0.02334 -3.12351 0.00803 0.01249 -3.13916 -3.13511 -0.00139 0.01401 -3.13545 0.00751 3.14076 -3.12372 0.00953 0.00593 3.14102 -3.12754 0.00756 -0.01680 3.13133 3.13319 -0.00186 -1.01240 1.08039 -3.10573 2.13672 -2.05368 0.04339 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000456 0.000072 0.008333 0.001346 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.248523e-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 R27 R28 1 2 3 4 4 5 5 6 6 7 8 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 17 18 18 18 8 11 9 12 10 17 17 9 10 19 20 21 22 23 12 13 14 15 24 16 25 16 26 27 18 1.4102 1.4096 1.3961 1.4799 1.4209 1.4747 1.4167 1.4936 1.3779 1.2399 1.5364 1.5333 1.1084 1.1087 1.1007 1.1028 1.1003 1.4208 1.4084 1.4091 1.4116 1.0945 1.4113 1.0944 1.4166 1.0946 1.0947 1.5528 -DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0005|-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 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 8 9 10 4 4 4 9 9 10 5 5 5 8 8 20 6 6 6 8 8 22 4 4 12 5 5 11 11 11 15 12 12 16 13 13 16 14 14 15 6 6 7 1 1 1 2 2 3 4 5 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 11 12 17 9 10 19 10 19 19 8 20 21 20 21 21 8 22 23 22 23 23 12 13 13 11 14 14 15 24 24 16 25 25 16 26 26 15 27 27 7 18 18 2 3 17 3 17 17 113.6237 112.9919 116.8257 109.7287 103.6027 108.9224 113.7801 109.7396 110.8286 109.7083 109.5944 105.7955 110.0436 111.6618 109.9434 109.312 109.9354 104.6094 110.2823 111.6292 110.919 121.9559 117.7607 120.2825 121.9675 118.0888 119.9423 119.6628 118.7003 121.6343 119.7998 118.5019 121.6967 120.1293 119.5859 120.2832 120.1679 119.6001 120.231 127.4176 108.0725 124.5087 107.5667 107.8502 111.1695 107.8334 111.3099 110.9467 -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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001 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 11 11 11 8 8 12 12 12 9 9 17 17 17 10 10 4 4 4 10 10 10 19 19 19 4 4 4 9 9 9 19 19 19 4 4 13 13 4 4 12 12 5 5 11 11 11 11 24 24 12 12 25 25 13 13 26 26 6 6 6 7 7 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 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 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 8 8 8 11 11 9 9 9 12 12 10 10 10 17 17 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 9 10 19 12 13 8 20 21 11 14 8 22 23 7 18 5 20 21 5 20 21 5 20 21 6 22 23 6 22 23 6 22 23 5 14 5 14 15 24 15 24 16 25 16 25 16 26 16 26 15 27 15 27 14 27 14 27 1 2 3 1 2 44.7234 166.5608 -75.4252 -13.7526 165.8993 48.3086 -72.619 168.8936 -17.2662 163.1605 -90.72 30.4665 149.6124 -0.3101 -179.9359 -63.2388 57.4171 179.8 -178.7733 -58.1174 64.2655 56.4112 177.0671 -60.55 178.2631 57.2872 -66.4937 -62.6488 176.3753 52.5944 61.5816 -59.3943 176.8248 -1.265 178.3006 179.0917 -1.3427 -178.9387 0.4853 0.7193 -179.8567 -179.6112 -0.0594 0.8065 -179.6417 0.4291 179.9599 -178.9775 0.5533 0.3384 179.9742 -179.1987 0.4371 -0.9628 179.4038 179.5098 -0.1237 -57.7125 62.1866 -177.7267 122.6481 -117.4528 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 0 253.11050959999983 AuxInfo=1/0/N:16,15,14,13,9,10,8,12,11,17,18,1,2,3,7,5,6,4/E:(12,13,14)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,10.3,15.1/rA:27FFFOOOO1CCCC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;;s4;s5s8;s6s8;s4;s5s11;s11;s12;s13;s14s15;s6s7;s1s2s3s17;s8;s9;s9;s10;s10;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.128708 0.000000 2.128044 2.129722 0.000000 5.947106 6.709093 6.300099 0.000000 5.849920 7.292207 6.217628 2.891086 0.000000 2.440041 3.270696 3.298571 3.626586 4.357501 0.000000 3.551018 3.033239 3.012238 4.281836 5.539261 2.285684 0.000000 4.580831 5.526489 4.958619 1.461129 2.442522 2.422244 3.407604 0.000000 4.672339 6.121266 5.349238 2.453916 1.451396 3.044991 4.581737 1.532891 0.000000 3.884315 4.578180 4.602812 2.329575 3.821637 1.459349 2.775384 1.531600 2.561856 0.000000 6.940772 7.874797 7.201109 1.389626 2.448772 4.780616 5.437474 2.385422 2.744387 3.609071 0.000000 6.904163 8.130383 7.176013 2.454054 1.387743 5.073042 5.976068 2.754623 2.369634 4.185301 1.411741 0.000000 8.235892 9.011377 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-109.4376 -103.8971 -101.5100 -3.2132 -3.1950 1.1888 -4.4894 1.0511 3.4382 -3.2132 -3.1950 1.1888 -80.0605 44.0112 -37.8100 -1.8087 40.7428 -18.7543 3.9595 20.4589 -16.0632 15.0055 -6530.9253 -612.8970 -716.4902 334.2147 -399.6662 477.7188 144.2524 -308.5377 124.1109 -1247.9073 -1196.6519 -210.8224 19.9962 -81.6351 125.4587 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 0 253.11050959999983 AuxInfo=1/0/N:16,15,14,13,9,10,8,12,11,17,18,1,2,3,7,5,6,4/E:(12,13,14)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,10.3,15.1/rA:27FFFOOOO1CCCC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;;s4;s5s8;s6s8;s4;s5s11;s11;s12;s13;s14s15;s6s7;s1s2s3s17;s8;s9;s9;s10;s10;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.274962 0.000000 2.268209 2.267459 0.000000 6.032842 6.530503 6.801343 0.000000 5.512343 6.873702 7.018495 2.922986 0.000000 2.793275 2.836815 3.602239 3.708289 4.361608 0.000000 3.444611 3.415333 2.769237 4.441424 5.534646 2.347825 0.000000 4.573484 5.272641 5.514047 1.479936 2.462377 2.469153 3.470153 0.000000 4.552032 5.601425 6.051717 2.466942 1.474680 3.024573 4.576153 1.536392 0.000000 4.202700 4.236823 4.869790 2.368263 3.850223 1.493607 2.826863 1.533321 2.571265 0.000000 6.887797 7.694730 7.840972 1.420867 2.481331 4.871791 5.593907 2.427832 2.775833 3.673880 0.000000 6.668349 7.836179 7.927452 2.484844 1.416688 5.126321 6.043140 2.786852 2.411171 4.239365 1.420797 0.000000 8.230921 8.929903 9.027306 2.422128 3.761283 6.105601 6.605011 3.714598 4.172385 4.789375 1.408415 2.453658 0.000000 7.860182 9.173133 9.170778 3.762867 2.423314 6.509610 7.345234 4.186570 3.697838 5.647293 2.450067 1.409112 2.834485 0.000000 9.223798 10.123971 10.139898 3.719628 4.239748 7.305408 7.817767 4.852709 5.022824 6.070105 2.438026 2.823496 1.411578 2.451129 0.000000 9.058699 10.230925 10.200679 4.239879 3.719897 7.476894 8.137678 5.039974 4.833970 6.427796 2.819698 2.440068 2.450908 1.411285 1.416645 0.000000 2.445657 2.447195 2.431080 4.461136 5.156236 1.377905 1.239927 3.244719 4.021401 2.446833 5.614109 5.891988 6.783567 7.235197 7.979971 8.173477 0.000000 1.410201 1.409574 1.396109 5.858004 6.030762 2.374265 2.475875 4.517046 4.920636 3.782842 6.924021 6.991438 8.173233 8.284408 9.305041 9.351805 1.552755 0.000000 4.362401 5.312954 5.088282 2.117259 2.685526 2.744711 3.030673 1.108441 2.177040 2.188236 2.812348 3.032708 4.015034 4.315324 5.055914 5.174845 3.053574 4.312880 0.000000 5.162524 5.927675 6.728997 2.701765 2.121422 3.406134 5.263353 2.181115 1.108676 2.816782 3.009948 2.781576 4.281791 3.974365 5.130727 5.008317 4.617763 5.486063 3.096964 0.000000 3.654308 4.955405 5.398711 3.435401 2.066386 2.757410 4.419653 2.195579 1.100718 2.885722 3.822567 3.309298 5.228995 4.480381 6.035533 5.726680 3.665440 4.253772 2.540531 1.809208 0.000000 4.763812 4.521417 4.930312 2.579727 4.636132 2.137804 2.488797 2.177041 3.518000 1.102784 3.978420 4.798154 4.872792 6.171836 6.230791 6.780671 2.568359 4.061282 2.527238 3.806795 3.894200 0.000000 4.766633 4.553275 5.607100 2.678012 4.160359 2.066528 3.792253 2.192133 2.796642 1.100294 3.923159 4.510183 4.968917 5.886897 6.242183 6.630461 3.260445 4.401066 3.111026 2.591365 3.186415 1.814732 0.000000 8.595654 9.045696 9.178739 2.612814 4.637137 6.265713 6.599098 4.055344 4.790911 4.848626 2.159179 3.436240 1.094483 3.928676 2.193419 3.453265 6.889800 8.361472 4.384375 4.841289 5.847776 4.714622 4.988712 0.000000 7.958696 9.467361 9.430997 4.638563 2.614302 6.948881 7.867924 4.801711 4.039204 6.274135 3.432369 2.157568 3.928594 1.094404 3.453728 2.193739 7.662890 8.555053 4.867158 4.346237 4.615379 6.903368 6.519527 5.022579 0.000000 10.252773 11.077340 11.073494 4.592187 5.334325 8.255493 8.657727 5.826968 6.085778 6.960017 3.428027 3.918120 2.171764 3.443808 1.094634 2.183820 8.899607 10.271136 6.017060 6.148121 7.112529 7.016450 7.102905 2.526178 4.363804 0.000000 9.987636 11.251053 11.172212 5.334445 4.593251 8.524517 9.166887 6.103380 5.807877 7.509900 3.914358 3.429787 3.443421 2.171685 2.183294 1.094673 9.206711 10.346484 6.194138 5.966739 6.643207 7.871444 7.703976 4.362949 2.527111 2.519796 0.000000 1.2202720 0.1580464 0.1504462 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= 192 192 193 193 193 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 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= 8001 NPrTT= 42021 LenC2= 6760 LenP2D= 22334. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 6.98D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 191 191 191 191 191 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1023.47962800258 -1023.36968608502 0.109941917564 -1023.68270395825 -0.313017873232 -1023.64277226192 0.039931696328 -1023.76051772086 -0.117745458931 -1023.78751493185 -0.026997210992 -1023.78782296458 -0.000308032737 -1023.78803889901 -0.000215934426 -1023.78804618295 -0.000007283938 -1023.78792937084 0.000116812105 -1023.78792894662 0.000000424228 -1023.78792968504 -0.000000738429 -1023.78792971551 -0.000000030469 -1023.78792974706 -0.000000031549 -1023.78792975005 -0.000000002983 -1023.78792975012 -0.000000000075 -1023.78792975013 -0.000000000010 -1023.78792975 17 1.020598105695e+03 -5.081713517527e+03 1.700005951166e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153343. IVT= 138592 IEndB= 138592 NGot= 402653184 MDV= 208440042 LenX= 208440042 LenY= 208400397 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.91279392e-01 -4.48736815e-01 -5.63365008e-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 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.020623861 -0.062875145 0.011849305 0.057834047 0.006787905 -0.040894305 -0.004224929 0.044890186 0.055374309 0.007799904 -0.001476606 -0.009199554 0.000205841 -0.002571874 0.013479645 0.001726844 -0.012353790 0.003035971 0.004898296 0.069204192 -0.022112891 0.005768747 -0.000043969 -0.006636671 0.008029804 -0.004518066 0.011362879 -0.000864672 -0.003448747 -0.005821762 -0.007964410 0.001076633 -0.002855813 -0.005393954 0.004530878 0.000665259 -0.003015903 0.000668096 -0.000389682 -0.002555045 0.001572418 0.000143982 -0.006725690 0.006997746 -0.009186868 -0.011484028 0.000783029 0.006548394 0.000781958 -0.058768948 0.022367993 -0.021675696 0.011212144 -0.018707381 0.002526224 -0.006387939 0.000920804 0.003941667 -0.000928089 -0.004975658 0.003912327 -0.001290369 -0.007419559 -0.002724121 0.000008346 0.003273458 -0.006604771 0.005325249 -0.000113697 0.002319079 0.000719128 -0.003102016 0.000465166 -0.001833076 0.003299177 -0.002684052 0.002048848 -0.002031317 -0.003668771 0.000671819 0.001125999 0.069204192 0.018097877 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1023.81424610780 -1023.81441804950 -0.000171941707 -1023.81441634793 0.000001701577 -1023.81441969129 -0.000003343363 -1023.81436914721 0.000050544077 -1023.81436525144 0.000003895774 -1023.81436958829 -0.000004336850 -1023.81436965789 -0.000000069602 -1023.81436969174 -0.000000033853 -1023.81436969190 -0.000000000161 -1023.81436969195 -0.000000000045 -1023.81436969192 0.000000000031 -1023.81436969 12 1.019356722015e+03 -5.036862049074e+03 1.678445811069e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153343. IVT= 138592 IEndB= 138592 NGot= 402653184 MDV= 208440042 LenX= 208440042 LenY= 208400397 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= 19701 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 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 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13105 0.86122 1.03328 0.91233 1.36025 1.34088 1.20302 0.47071 0.45731 0.37823 1.13105 0.86121 1.03367 0.91231 1.32327 1.24641 1.33385 0.44535 0.40276 0.45550 1.13104 0.86120 1.03516 0.90634 1.26725 1.27005 1.36999 0.40819 0.41162 0.46919 1.13237 0.85931 0.94552 0.92325 0.97404 1.30512 1.13883 0.19608 0.45512 0.36112 1.13237 0.85930 0.94915 0.91089 1.04784 1.22157 1.14716 0.23954 0.38542 0.36333 1.13240 0.85927 0.95323 0.89429 1.06206 1.18519 1.16905 0.25694 0.34890 0.37406 1.13259 0.85905 0.98597 0.85461 1.21472 1.05622 1.08835 0.39963 0.20913 0.36310 1.17442 0.81403 0.74762 0.54381 0.79675 0.92270 0.83831 0.01346 0.14316 0.06590 1.17437 0.81415 0.74562 0.62251 0.80201 0.89729 0.90181 0.08517 0.09248 0.17549 1.17443 0.81404 0.75066 0.66328 0.75397 0.98503 0.84423 0.06505 0.21177 0.10064 1.17438 0.81402 0.76912 0.27148 0.77753 0.87788 0.90151 -0.01757 0.13708 0.05730 1.17437 0.81402 0.76857 0.26994 0.87309 0.82475 0.86159 -0.06233 0.15509 0.07203 1.17435 0.81410 0.74965 0.55838 0.90262 0.81355 0.91147 0.04908 0.20957 0.18366 1.17435 0.81410 0.74960 0.56323 0.88479 0.82573 0.91713 0.07125 0.19442 0.17837 1.17440 0.81418 0.75356 0.52718 0.90414 0.81342 0.89089 0.07469 0.21737 0.05421 1.17440 0.81418 0.75381 0.52522 0.92049 0.80347 0.88408 0.14606 0.17388 0.02559 1.17455 0.81415 0.81363 0.20027 0.82108 0.84918 0.80240 0.11157 0.06431 0.12890 1.17488 0.81379 0.82336 0.31252 0.79233 0.73032 0.76345 0.09114 0.07972 0.08124 0.51191 0.21119 0.51014 0.27262 0.51089 0.23758 0.50565 0.22077 0.51082 0.23202 0.51107 0.23767 0.51085 0.23625 0.51527 0.25243 0.51528 0.25238 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 O O O O C C C C C C C C C C C H H H H H H H H H -0.148275 -0.145374 -0.130040 -0.290742 -0.256584 -0.235389 -0.163375 -0.060168 -0.310888 -0.363101 0.237278 0.248883 -0.366440 -0.372960 -0.224053 -0.221188 0.219953 0.337246 0.276904 0.217243 0.251533 0.273581 0.257158 0.251263 0.252897 0.232301 0.232336 0.00000 -8.65790643e-01 -3.46633214e-01 -6.75364745e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2006 -0.8811 -1.7166 2.9267 -108.4206 -105.3676 -101.6413 -3.4809 -3.6304 0.8020 -3.2774 -0.2244 3.5018 -3.4809 -3.6304 0.8020 -92.0180 48.7081 -43.4393 -5.0151 44.7383 -22.7801 3.5574 24.3128 -18.2796 12.5304 -6654.2043 -632.7477 -747.4883 334.5111 -464.2912 487.3725 148.4015 -358.9803 139.1142 -1306.9719 -1227.6469 -220.1218 5.5320 -95.6865 136.2822 0 -1023.8143697 4.673E-9 1.428E-4 -2.4366885,-0.166847,2.6035355,-2.5879292,-2.6991388,0.5962999 C01 [X(C11H9F3O4)] -0.8657906 -0.3466332 -0.6753647 @ -0.000128464 -0.000018542 0.000080904 -0.000284170 0.000244609 0.000124623 0.000082459 0.000250223 0.000097166 -0.000044191 0.000000723 -0.000003617 0.000008545 0.000010441 0.000016045 0.000379509 0.000022582 0.000066011 0.000096711 0.000440821 -0.000122953 0.000053154 0.000065670 0.000042241 0.000018807 -0.000028775 -0.000045571 -0.000179056 0.000049301 -0.000115253 0.000026921 0.000019736 0.000028692 -0.000005174 -0.000021828 -0.000033137 -0.000005530 0.000003294 -0.000011323 -0.000006301 -0.000003414 0.000014925 -0.000011216 -0.000022326 0.000000522 -0.000003054 0.000019535 -0.000002521 -0.000359443 -0.000522403 0.000114804 0.000474807 -0.000482972 -0.000274460 -0.000055429 0.000010690 -0.000036128 -0.000028265 0.000000995 0.000006391 -0.000003736 -0.000013905 0.000035155 -0.000005037 -0.000025016 -0.000011718 -0.000000263 -0.000004607 0.000029954 -0.000003164 -0.000002418 0.000010321 0.000005969 -0.000000475 -0.000008481 -0.000014187 0.000005287 0.000013565 -0.000010200 0.000002772 -0.000016159 253.11050959999983 AuxInfo=1/0/N:16,15,14,13,9,10,8,12,11,17,18,1,2,3,7,5,6,4/E:(12,13,14)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,10.3,15.1/rA:27FFFOOOO1CCCC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;;s4;s5s8;s6s8;s4;s5s11;s11;s12;s13;s14s15;s6s7;s1s2s3s17;s8;s9;s9;s10;s10;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000267540 EM64L-G09RevD.01 2-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H9F3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 253.11050959999983 0 1 AuxInfo=1/0/N:16,15,14,13,9,10,8,12,11,17,18,1,2,3,7,5,6,4/E:(12,13,14)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,10.3,15.1/rA:27FFFOOOO1CCCC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;;s4;s5s8;s6s8;s4;s5s11;s11;s12;s13;s14s15;s6s7;s1s2s3s17;s8;s9;s9;s10;s10;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2864.inp" -scrdir="/scratch/" chk=000267540-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 000267540 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 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 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000509 0.000153 0.038526 0.010294 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.234875e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1315.2451738626 198 468 198 67 67 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 0 253.11050959999983 AuxInfo=1/0/N:16,15,14,13,9,10,8,12,11,17,18,1,2,3,7,5,6,4/E:(12,13,14)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,10.3,15.1/rA:27FFFOOOO1CCCC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;;s4;s5s8;s6s8;s4;s5s11;s11;s12;s13;s14s15;s6s7;s1s2s3s17;s8;s9;s9;s10;s10;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.274962 0.000000 2.268209 2.267459 0.000000 6.032842 6.530502 6.801342 0.000000 5.512344 6.873701 7.018495 2.922985 0.000000 2.793275 2.836815 3.602238 3.708288 4.361608 0.000000 3.444611 3.415332 2.769237 4.441423 5.534646 2.347824 0.000000 4.573484 5.272640 5.514047 1.479936 2.462378 2.469153 3.470152 0.000000 4.552032 5.601424 6.051717 2.466942 1.474680 3.024573 4.576152 1.536392 0.000000 4.202700 4.236823 4.869791 2.368262 3.850223 1.493607 2.826862 1.533320 2.571265 0.000000 6.887797 7.694729 7.840971 1.420866 2.481331 4.871790 5.593906 2.427832 2.775833 3.673879 0.000000 6.668349 7.836178 7.927452 2.484845 1.416687 5.126321 6.043139 2.786852 2.411170 4.239365 1.420798 0.000000 8.230922 8.929903 9.027307 2.422128 3.761283 6.105601 6.605011 3.714599 4.172386 4.789376 1.408415 2.453659 0.000000 7.860183 9.173133 9.170778 3.762868 2.423314 6.509610 7.345234 4.186570 3.697838 5.647293 2.450068 1.409113 2.834485 0.000000 9.223799 10.123971 10.139898 3.719628 4.239749 7.305409 7.817767 4.852709 5.022824 6.070106 2.438027 2.823497 1.411578 2.451130 0.000000 9.058699 10.230924 10.200679 4.239879 3.719897 7.476894 8.137678 5.039974 4.833970 6.427796 2.819699 2.440068 2.450908 1.411285 1.416645 0.000000 2.445657 2.447194 2.431080 4.461135 5.156236 1.377905 1.239927 3.244719 4.021400 2.446833 5.614109 5.891988 6.783567 7.235197 7.979972 8.173477 0.000000 1.410202 1.409573 1.396109 5.858004 6.030762 2.374265 2.475875 4.517047 4.920636 3.782842 6.924021 6.991438 8.173234 8.284409 9.305041 9.351805 1.552755 0.000000 4.362402 5.312953 5.088282 2.117259 2.685527 2.744711 3.030672 1.108441 2.177041 2.188236 2.812348 3.032708 4.015035 4.315325 5.055915 5.174845 3.053574 4.312880 0.000000 5.162525 5.927675 6.728998 2.701765 2.121422 3.406134 5.263353 2.181115 1.108677 2.816781 3.009948 2.781576 4.281791 3.974365 5.130727 5.008317 4.617763 5.486064 3.096965 0.000000 3.654308 4.955405 5.398711 3.435401 2.066386 2.757409 4.419653 2.195579 1.100718 2.885722 3.822567 3.309297 5.228996 4.480381 6.035534 5.726680 3.665440 4.253773 2.540532 1.809209 0.000000 4.763812 4.521417 4.930312 2.579726 4.636131 2.137804 2.488797 2.177041 3.518000 1.102785 3.978419 4.798154 4.872792 6.171836 6.230791 6.780670 2.568360 4.061283 2.527238 3.806795 3.894200 0.000000 4.766633 4.553275 5.607100 2.678012 4.160360 2.066528 3.792253 2.192133 2.796643 1.100294 3.923159 4.510184 4.968918 5.886897 6.242183 6.630461 3.260444 4.401067 3.111026 2.591365 3.186416 1.814732 0.000000 8.595655 9.045696 9.178739 2.612814 4.637137 6.265713 6.599097 4.055343 4.790911 4.848626 2.159179 3.436240 1.094483 3.928676 2.193419 3.453265 6.889800 8.361472 4.384375 4.841289 5.847776 4.714621 4.988712 0.000000 7.958696 9.467360 9.430997 4.638562 2.614301 6.948881 7.867923 4.801711 4.039204 6.274135 3.432369 2.157567 3.928594 1.094403 3.453729 2.193740 7.662889 8.555053 4.867158 4.346237 4.615379 6.903367 6.519527 5.022578 0.000000 10.252773 11.077339 11.073493 4.592187 5.334325 8.255492 8.657727 5.826968 6.085778 6.960017 3.428027 3.918120 2.171762 3.443808 1.094633 2.183819 8.899606 10.271136 6.017059 6.148120 7.112528 7.016449 7.102904 2.526178 4.363804 0.000000 9.987637 11.251052 11.172212 5.334445 4.593250 8.524517 9.166886 6.103380 5.807876 7.509899 3.914358 3.429787 3.443420 2.171685 2.183294 1.094673 9.206711 10.346484 6.194137 5.966738 6.643207 7.871443 7.703976 4.362949 2.527111 2.519796 0.000000 C11H9F3O4 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 0 253.11050959999983 AuxInfo=1/0/N:16,15,14,13,9,10,8,12,11,17,18,1,2,3,7,5,6,4/E:(12,13,14)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,10.3,15.1/rA:27FFFOOOO1CCCC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;;s4;s5s8;s6s8;s4;s5s11;s11;s12;s13;s14s15;s6s7;s1s2s3s17;s8;s9;s9;s10;s10;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2202721 0.1580464 0.1504462 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= 8001 NPrTT= 42021 LenC2= 6760 LenP2D= 22334. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 6.98D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 190 190 190 190 190 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1023.49364915669 -1023.28256416736 0.211084989327 -1023.69039768103 -0.407833513666 -1023.54878715780 0.141610523222 -1023.78399625619 -0.235209098381 -1023.81324582668 -0.029249570491 -1023.81415792880 -0.000912102128 -1023.81432878355 -0.000170854750 -1023.81434541141 -0.000016627861 -1023.81434974889 -0.000004337473 -1023.81437086563 -0.000021116740 -1023.81437109256 -0.000000226937 -1023.81437106023 0.000000032339 -1023.81437114709 -0.000000086866 -1023.81437115351 -0.000000006417 -1023.81437115359 -0.000000000076 -1023.81437115369 -0.000000000104 -1023.81437115370 -0.000000000013 -1023.81437115 18 1.019356642281e+03 -5.036861876079e+03 1.678445688782e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153667. IVT= 138916 IEndB= 138916 NGot= 402653184 MDV= 208439718 LenX= 208439718 LenY= 208400073 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= 19701 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= 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= 402652712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198023006. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.04D-14 1.19D-09 XBig12= 2.64D+02 9.45D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.04D-14 1.19D-09 XBig12= 8.86D+01 2.29D+00. 81 vectors produced by pass 2 Test12= 1.04D-14 1.19D-09 XBig12= 4.81D-01 8.13D-02. 81 vectors produced by pass 3 Test12= 1.04D-14 1.19D-09 XBig12= 4.70D-04 3.66D-03. 69 vectors produced by pass 4 Test12= 1.04D-14 1.19D-09 XBig12= 1.07D-07 3.31D-05. 12 vectors produced by pass 5 Test12= 1.04D-14 1.19D-09 XBig12= 9.05D-12 2.83D-07. 3 vectors produced by pass 6 Test12= 1.04D-14 1.19D-09 XBig12= 2.41D-15 8.28D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 408 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 182.671 2.520 121.067 10.219 0.824 85.499 282.231 6.401 254.789 22.665 8.571 160.781 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1374.200S Fri Mar 2 12:35:08 2018 -24.33385 -24.33315 -24.33245 -18.86712 -18.82551 -18.81580 -18.80925 -10.18711 -10.09409 -10.00116 -9.99800 -9.97911 -9.97670 -9.97469 -9.91669 -9.91538 -9.91357 -9.91325 -1.22219 -1.14507 -1.14223 -1.07176 -1.00685 -0.99813 -0.97156 -0.79488 -0.76276 -0.72076 -0.69669 -0.67516 -0.65541 -0.61839 -0.58328 -0.56749 -0.54942 -0.54864 -0.53942 -0.53060 -0.50312 -0.48725 -0.47308 -0.45553 -0.44711 -0.44093 -0.42532 -0.41646 -0.41606 -0.41226 -0.40394 -0.40006 -0.39544 -0.38945 -0.38363 -0.37893 -0.37084 -0.36709 -0.35388 -0.34430 -0.33711 -0.33210 -0.31659 -0.30254 -0.28927 -0.28717 -0.27748 -0.22039 -0.19966 -0.12174 -0.04514 -0.03500 -0.02839 0.00823 0.02107 0.04382 0.05459 0.05808 0.07277 0.08529 0.09222 0.09781 0.10617 0.10888 0.13017 0.13184 0.13612 0.13958 0.14730 0.15208 0.17168 0.18426 0.19618 0.19863 0.21652 0.22656 0.22816 0.23690 0.24196 0.25212 0.25892 0.26738 0.27019 0.28424 0.29179 0.30088 0.31119 0.32459 0.32539 0.33862 0.34124 0.35306 0.35550 0.37037 0.37286 0.38492 0.38785 0.39853 0.40296 0.40982 0.42073 0.42816 0.43673 0.44245 0.45454 0.47209 0.47996 0.48465 0.51566 0.58742 0.59762 0.60324 0.61013 0.61981 0.62029 0.65237 0.66768 0.68799 0.69100 0.70597 0.74335 0.75716 0.76995 0.79892 0.82505 0.83663 0.84978 0.85929 0.87153 0.88770 0.90016 0.91035 0.93050 0.93122 0.93709 0.94510 0.95426 0.99772 1.01949 1.04386 1.05245 1.06941 1.07653 1.10535 1.10727 1.11847 1.13080 1.15026 1.17956 1.18535 1.19569 1.24119 1.29513 1.30896 1.45332 1.62870 1.69344 1.74889 1.76381 1.77337 1.84994 2.16043 22.19851 22.27307 22.39157 22.43921 22.51768 22.53714 22.55778 22.58790 22.61636 22.65519 22.76055 41.44542 41.47706 41.53804 41.54671 52.87122 52.90445 53.02614 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 O O O O C C C C C C C C C C C H H H H H H H H H -0.148299 -0.145388 -0.130038 -0.290679 -0.256630 -0.235404 -0.163389 -0.060319 -0.310849 -0.362990 0.237036 0.249157 -0.366341 -0.373054 -0.224084 -0.221201 0.219975 0.337306 0.276929 0.217265 0.251507 0.273550 0.257127 0.251265 0.252915 0.232308 0.232326 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 F F F O O O O C C C C C C C C C C C -0.148299 -0.145388 -0.130038 -0.290679 -0.256630 -0.235404 -0.163389 0.216610 0.157923 0.167687 0.237036 0.249157 -0.115076 -0.120140 0.008224 0.011125 0.219975 0.337306 0.00000 -8.84311628e-01 -2.53836162e-01 6.92258895e-01 1.82671231e+02 2.52031423e+00 1.21066788e+02 1.02189123e+01 8.24189196e-01 8.54988669e+01 -6.1878 -4.1682 -0.0008 -0.0005 -0.0005 4.1629 15.0219 25.0232 31.7336 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 14.8598 24.8785 31.6269 38.1357 75.3337 133.4934 146.8327 167.4276 204.1270 242.9856 264.7561 291.8014 307.3129 362.2415 372.3438 402.1065 413.1482 449.0380 451.0920 484.4429 502.7503 527.2136 549.3956 580.0434 642.3783 644.0740 703.8210 710.4395 719.7638 755.9538 756.1838 814.2769 848.7838 854.8316 911.7910 917.1802 934.9865 969.8033 985.1443 1019.6406 1025.4411 1044.0879 1048.3982 1082.1935 1087.4456 1104.6352 1135.4854 1162.3000 1163.2978 1208.7105 1227.0459 1235.4219 1243.6083 1270.1627 1310.5951 1321.8334 1361.8422 1371.0977 1393.1424 1444.9274 1457.1170 1459.2294 1474.0070 1594.0777 1613.0372 1676.1288 2987.3770 3005.5378 3051.1655 3109.4487 3136.1980 3140.0883 3153.1816 3165.2899 3177.1404 11.4542 6.7192 7.9851 13.7593 7.0716 7.4019 3.3809 9.2019 5.6656 5.1259 7.6633 4.9924 5.9268 5.8380 10.3150 5.9257 3.1321 3.4266 10.1088 5.5539 8.5277 9.1454 4.2369 6.7030 4.2381 9.3692 12.2565 4.2642 5.9272 1.7794 2.4260 6.0306 1.4765 2.6366 4.7669 2.6629 1.3677 1.2980 6.9904 12.6515 2.0530 9.0627 2.6380 7.3914 3.0257 2.4920 2.0507 1.2344 1.8468 1.2013 3.1317 3.7424 1.5139 1.4334 1.1747 1.3193 1.3126 1.7976 4.3195 2.2610 1.1098 1.1754 2.6004 7.5772 7.1205 11.6312 1.0704 1.0811 1.0581 1.0991 1.1091 1.0854 1.0899 1.0949 1.1007 0.0015 0.0025 0.0047 0.0118 0.0236 0.0777 0.0429 0.1520 0.1391 0.1783 0.3165 0.2505 0.3298 0.4513 0.8426 0.5645 0.3150 0.4071 1.2119 0.7680 1.2699 1.4977 0.7535 1.3287 1.0304 2.2899 3.5772 1.2681 1.8092 0.5991 0.8173 2.3559 0.6267 1.1351 2.3349 1.3198 0.7044 0.7193 3.9972 7.7497 1.2719 5.8208 1.7083 5.1002 2.1081 1.7916 1.5578 0.9825 1.4725 1.0340 2.7781 3.3654 1.3795 1.3625 1.1888 1.3581 1.4343 1.9911 4.9394 2.7813 1.3883 1.4747 3.3288 11.3442 10.9156 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