Gaussian 09 GINC-KIMIK2024 CBGUSER 000238413 EM64L-G09RevD.01 11-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 185.0796095999999 0 1 AuxInfo=1/0/N:8,9,7,10,6,11,12,13,1,2,3,4,5/E:(9,10,11)/CRV:6.3,7.3,12.1,13.1/rA:22FFFO1O1CCCCCC3C3CHHHHHHHHH/rB:;;;;;s6;s7;s8;s9;s4s6s10;s5s6;s1s2s3s12;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5464.inp" -scrdir="/scratch/" chk=000238413.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000238413 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 19 19 19 16 16 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 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 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 (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 1 2 3 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 13 13 13 11 12 7 11 12 14 8 15 16 9 17 18 10 19 20 11 21 22 13 1.3381 1.343 1.3344 1.2051 1.1956 1.5418 1.5383 1.5131 1.1226 1.5316 1.111 1.1079 1.5332 1.1083 1.1076 1.5322 1.1093 1.1077 1.5096 1.1117 1.1095 1.5699 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 11 11 12 6 6 6 8 8 15 7 7 7 9 9 17 8 8 8 10 10 19 9 9 9 11 11 21 4 4 6 5 5 6 1 1 1 2 2 3 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 12 12 12 13 13 13 13 13 13 11 12 14 12 14 14 8 15 16 15 16 16 9 17 18 17 18 18 10 19 20 19 20 20 11 21 22 21 22 22 6 10 10 6 13 13 2 3 12 3 12 12 109.5538 109.9982 108.3514 111.3628 107.3659 110.1262 111.0829 109.5332 109.6843 110.4921 110.2881 105.6145 111.3274 109.5489 110.2483 109.7907 110.1146 105.6543 111.5944 109.9635 110.1345 109.6224 109.5832 105.7765 111.2377 110.3315 110.671 109.4729 109.5493 105.4111 121.8751 123.463 114.6555 126.6165 118.5415 114.8006 104.3978 105.0054 115.7151 104.8999 112.3597 113.4305 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 12 12 12 14 14 14 7 7 12 12 14 14 7 7 11 11 14 14 6 6 6 15 15 15 16 16 16 7 7 7 17 17 17 18 18 18 8 8 8 19 19 19 20 20 20 9 9 21 21 22 22 5 5 5 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 8 15 16 8 15 16 8 15 16 4 10 4 10 4 10 5 13 5 13 5 13 9 17 18 9 17 18 9 17 18 10 19 20 10 19 20 10 19 20 11 21 22 11 21 22 11 21 22 4 6 4 6 4 6 1 2 3 1 2 3 54.7816 -67.5541 176.9629 177.5082 55.1725 -60.3105 -62.0602 175.6041 60.1211 127.4418 -53.4507 5.5294 -175.3632 -115.0973 64.0102 -26.0145 151.5928 95.64 -86.7527 -145.3686 32.2387 -57.4095 -179.0337 65.1058 64.3685 -57.2557 -173.1162 -179.2394 59.1364 -56.7242 55.7817 -66.0913 177.7235 177.2652 55.3922 -60.793 -66.8105 171.3165 55.1313 -52.4385 -174.1346 69.5892 69.6312 -52.065 -168.3412 -174.6977 63.6061 -52.6701 -128.4474 52.4612 -6.2527 174.6559 108.8766 -70.2148 -141.0641 99.1655 -19.604 41.122 -78.6484 162.5821 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 132 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 22 22 22 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= 4656 NPrTT= 24171 LenC2= 4357 LenP2D= 15268. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.81D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00100 0.00439 0.00500 0.00583 0.00653 0.01682 0.02243 0.02493 0.03408 0.04095 0.04155 0.04427 0.04796 0.04957 0.05301 0.05577 0.06034 0.06673 0.07224 0.08026 0.08112 0.08169 0.08563 0.08798 0.09899 0.10351 0.10848 0.12103 0.13234 0.16307 0.17796 0.20970 0.21413 0.23033 0.24776 0.25024 0.25348 0.26499 0.27066 0.27637 0.28284 0.28824 0.29393 0.30617 0.30960 0.31401 0.32343 0.32496 0.32601 0.32699 0.32775 0.32812 0.32877 0.32897 0.33210 0.43768 0.52989 0.57169 0.95167 1.04837 RFO step: Lambda=-2.78491999D-08. 1 2 0.00084593 0.00000067 0.00000050 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.67135 2.69650 2.62750 2.36896 2.35189 2.95260 2.95048 2.86868 2.09606 2.91746 2.08927 2.08910 2.91985 2.09017 2.09611 2.94409 2.09274 2.08894 2.87573 2.08452 2.09586 2.95390 1.90088 1.95453 1.90051 1.92895 1.86205 1.91438 1.93637 1.89801 1.90087 1.92931 1.93047 1.86710 1.94850 1.90730 1.91433 1.91714 1.91228 1.86230 1.94270 1.91451 1.93055 1.90290 1.90377 1.86769 1.92995 1.94770 1.90028 1.89559 1.89851 1.89083 2.13786 2.16027 1.98399 2.18641 2.08584 2.01072 1.85548 1.88751 1.95669 1.87996 1.89396 1.98443 0.97120 -1.15429 3.10002 3.11000 0.98451 -1.04436 -1.05305 3.10465 1.07578 2.11648 -0.97719 -0.03765 -3.13132 -2.11791 1.07161 -0.56454 2.55479 1.55821 -1.60565 -2.67668 0.44265 -0.99759 -3.12191 1.12540 1.10949 -1.01483 -3.05071 -3.10905 1.04982 -0.98606 0.97051 -1.13698 3.08997 3.08914 0.98164 -1.07459 -1.15366 3.02203 0.96579 -0.93862 -3.05066 1.14627 1.17568 -0.93636 -3.02262 -3.07361 1.09754 -0.98872 -2.13009 0.96287 0.01261 3.10557 2.06714 -1.12309 -2.45271 1.78646 -0.30497 0.70977 -1.33425 2.85750 -0.00002 -0.00008 0.00005 -0.00003 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00004 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00007 -0.00020 0.00028 -0.00004 -0.00007 0.00006 -0.00002 -0.00013 0.00001 -0.00003 0.00003 -0.00002 0.00001 -0.00001 0.00001 -0.00007 0.00000 0.00001 0.00004 -0.00001 0.00002 -0.00003 -0.00012 -0.00008 -0.00005 0.00016 0.00004 0.00006 -0.00005 -0.00002 0.00002 0.00003 -0.00001 0.00003 -0.00002 -0.00004 0.00000 -0.00003 0.00007 0.00001 0.00003 0.00000 -0.00004 -0.00001 0.00002 0.00000 0.00010 -0.00003 0.00006 -0.00006 -0.00004 -0.00003 0.00006 -0.00005 -0.00001 0.00002 0.00010 -0.00011 0.00009 -0.00006 -0.00007 -0.00004 0.00023 -0.00012 0.00031 0.00031 0.00027 0.00037 0.00037 0.00033 0.00035 0.00036 0.00032 -0.00001 -0.00012 0.00007 -0.00004 -0.00011 -0.00022 -0.00069 -0.00064 -0.00079 -0.00074 -0.00061 -0.00056 -0.00020 -0.00013 -0.00012 -0.00024 -0.00017 -0.00016 -0.00019 -0.00012 -0.00010 -0.00011 -0.00011 -0.00009 -0.00018 -0.00019 -0.00017 -0.00015 -0.00016 -0.00013 0.00025 0.00028 0.00030 0.00027 0.00029 0.00031 0.00027 0.00030 0.00032 -0.00022 -0.00011 -0.00023 -0.00012 -0.00033 -0.00021 0.00151 0.00130 0.00128 0.00148 0.00126 0.00124 0.00000 -0.00007 0.00001 -0.00002 0.00003 0.00008 0.00001 0.00006 -0.00001 0.00002 -0.00003 0.00001 -0.00002 0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00002 -0.00001 -0.00011 0.00001 0.00002 -0.00007 0.00000 -0.00005 0.00008 0.00005 -0.00001 -0.00003 -0.00003 0.00002 0.00001 0.00001 0.00006 -0.00002 0.00002 -0.00006 -0.00001 0.00000 -0.00006 0.00001 0.00004 0.00000 0.00000 0.00004 0.00003 -0.00001 -0.00002 -0.00001 -0.00003 -0.00001 0.00000 0.00001 -0.00005 0.00004 0.00001 0.00000 0.00001 -0.00012 0.00000 0.00007 0.00005 -0.00011 -0.00009 -0.00008 -0.00009 -0.00007 -0.00005 -0.00002 0.00000 0.00002 0.00015 0.00009 0.00011 0.00006 0.00005 -0.00001 -0.00065 -0.00053 -0.00062 -0.00050 -0.00064 -0.00052 0.00008 0.00002 0.00000 0.00008 0.00001 0.00000 0.00007 0.00001 -0.00001 -0.00004 -0.00005 -0.00002 0.00006 0.00004 0.00007 0.00002 0.00001 0.00003 -0.00002 -0.00004 -0.00002 -0.00006 -0.00008 -0.00006 -0.00003 -0.00006 -0.00003 -0.00007 -0.00001 -0.00002 0.00004 -0.00007 -0.00001 0.00073 0.00075 0.00068 0.00061 0.00064 0.00056 -0.00007 -0.00028 0.00029 -0.00005 -0.00004 0.00014 -0.00001 -0.00007 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00007 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00014 -0.00011 -0.00005 -0.00012 0.00016 -0.00001 0.00014 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00004 -0.00001 0.00002 -0.00002 -0.00001 0.00002 0.00000 0.00003 -0.00005 -0.00003 0.00003 0.00002 0.00000 0.00014 0.00000 0.00005 -0.00008 -0.00005 -0.00006 0.00005 -0.00005 0.00000 -0.00003 0.00014 -0.00011 0.00009 -0.00006 -0.00019 -0.00005 0.00030 -0.00008 0.00020 0.00022 0.00019 0.00028 0.00030 0.00028 0.00034 0.00036 0.00034 0.00014 -0.00003 0.00018 0.00001 -0.00007 -0.00023 -0.00134 -0.00117 -0.00141 -0.00124 -0.00125 -0.00108 -0.00012 -0.00012 -0.00012 -0.00016 -0.00016 -0.00016 -0.00011 -0.00011 -0.00011 -0.00014 -0.00016 -0.00011 -0.00013 -0.00015 -0.00010 -0.00013 -0.00015 -0.00010 0.00023 0.00024 0.00028 0.00021 0.00021 0.00026 0.00024 0.00024 0.00028 -0.00029 -0.00012 -0.00025 -0.00008 -0.00040 -0.00022 0.00224 0.00205 0.00196 0.00209 0.00190 0.00180 2.67128 2.69622 2.62779 2.36891 2.35185 2.95275 2.95047 2.86860 2.09606 2.91746 2.08926 2.08909 2.91985 2.09018 2.09610 2.94402 2.09274 2.08894 2.87575 2.08452 2.09587 2.95376 1.90077 1.95448 1.90039 1.92911 1.86204 1.91452 1.93636 1.89798 1.90087 1.92931 1.93047 1.86713 1.94849 1.90732 1.91431 1.91713 1.91229 1.86230 1.94273 1.91445 1.93052 1.90292 1.90379 1.86769 1.93009 1.94770 1.90033 1.89551 1.89846 1.89077 2.13791 2.16022 1.98399 2.18638 2.08598 2.01061 1.85558 1.88745 1.95650 1.87991 1.89425 1.98436 0.97139 -1.15407 3.10022 3.11027 0.98481 -1.04409 -1.05271 3.10501 1.07612 2.11662 -0.97721 -0.03746 -3.13130 -2.11797 1.07138 -0.56588 2.55362 1.55680 -1.60689 -2.67793 0.44157 -0.99771 -3.12202 1.12528 1.10933 -1.01499 -3.05086 -3.10916 1.04971 -0.98617 0.97037 -1.13715 3.08985 3.08901 0.98150 -1.07469 -1.15379 3.02188 0.96569 -0.93838 -3.05042 1.14655 1.17589 -0.93615 -3.02236 -3.07337 1.09778 -0.98844 -2.13038 0.96276 0.01235 3.10549 2.06674 -1.12331 -2.45047 1.78851 -0.30302 0.71186 -1.33235 2.85931 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000077 0.000011 0.004757 0.000846 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.657169e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 3 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 13 13 13 11 12 7 11 12 14 8 15 16 9 17 18 10 19 20 11 21 22 13 1.4136 1.4269 1.3904 1.2536 1.2446 1.5625 1.5613 1.518 1.1092 1.5439 1.1056 1.1055 1.5451 1.1061 1.1092 1.5579 1.1074 1.1054 1.5218 1.1031 1.1091 1.5631 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 7 7 7 11 11 12 6 6 6 8 8 15 7 7 7 9 9 17 8 8 8 10 10 19 9 9 9 11 11 21 4 4 6 5 5 6 1 1 1 2 2 3 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 12 12 12 13 13 13 13 13 13 11 12 14 12 14 14 8 15 16 15 16 16 9 17 18 17 18 18 10 19 20 19 20 20 11 21 22 21 22 22 6 10 10 6 13 13 2 3 12 3 12 12 108.9124 111.9864 108.8911 110.5209 106.6877 109.6858 110.9456 108.7481 108.9118 110.5411 110.6077 106.9767 111.6407 109.2804 109.6829 109.8438 109.5654 106.7019 111.3087 109.6931 110.6121 109.0279 109.0781 107.0108 110.5781 111.595 108.8782 108.6091 108.7767 108.3366 122.4905 123.7741 113.6743 125.2722 119.5099 115.2058 106.3113 108.1465 112.11 107.7139 108.5157 113.6995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 11 11 11 12 12 12 14 14 14 7 7 12 12 14 14 7 7 11 11 14 14 6 6 6 15 15 15 16 16 16 7 7 7 17 17 17 18 18 18 8 8 8 19 19 19 20 20 20 9 9 21 21 22 22 5 5 5 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 8 15 16 8 15 16 8 15 16 4 10 4 10 4 10 5 13 5 13 5 13 9 17 18 9 17 18 9 17 18 10 19 20 10 19 20 10 19 20 11 21 22 11 21 22 11 21 22 4 6 4 6 4 6 1 2 3 1 2 55.6456 -66.1357 177.6183 178.1896 56.4083 -59.8376 -60.3351 177.8836 61.6376 121.2655 -55.9887 -2.1569 -179.4112 -121.347 61.3987 -32.3456 146.3788 89.2789 -91.9967 -153.3624 25.3619 -57.1578 -178.8721 64.4807 63.5689 -58.1455 -174.7926 -178.1354 60.1503 -56.4969 55.6063 -65.1443 177.0421 176.9946 56.2441 -61.5695 -66.1001 173.1493 55.3357 -53.7789 -174.7897 65.6765 67.3615 -53.6493 -173.1831 -176.1049 62.8843 -56.6495 -122.0452 55.1685 0.7222 177.936 118.4382 -64.3481 -140.53 102.3566 -17.4737 40.6667 -76.4467 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 185.0796095999999 AuxInfo=1/0/N:8,9,7,10,6,11,12,13,1,2,3,4,5/E:(9,10,11)/CRV:6.3,7.3,12.1,13.1/rA:22FFFO1O1CCCCCC3C3CHHHHHHHHH/rB:;;;;;s6;s7;s8;s9;s4s6s10;s5s6;s1s2s3s12;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.118470 0.000000 2.120380 2.122719 0.000000 3.000539 4.484489 4.044552 0.000000 3.454625 3.177186 2.705126 3.405397 0.000000 2.932992 3.182973 3.751831 2.403375 2.424196 0.000000 4.438053 4.264652 4.920613 3.493604 2.846480 1.541760 0.000000 5.366812 5.401238 6.241446 4.069452 4.342345 2.534067 1.531558 0.000000 5.509150 6.095417 6.617683 3.504802 4.886792 2.980827 2.530660 1.533156 0.000000 4.409764 5.427262 5.819533 2.395275 4.660581 2.565682 2.970378 2.535193 1.532177 0.000000 3.178775 4.252393 4.363001 1.205059 3.317842 1.538270 2.516115 2.924617 2.510431 1.509628 0.000000 2.465403 2.423276 2.431326 2.755388 1.195580 1.513062 2.502391 3.864769 4.356662 3.887915 2.520181 0.000000 1.338142 1.342977 1.334440 3.343047 2.384862 2.597435 3.878899 5.088564 5.517799 4.728708 3.363826 1.569897 0.000000 2.796961 2.853591 3.986400 3.069847 3.243684 1.122626 2.174211 2.781047 3.361854 2.829760 2.158108 2.172230 2.672726 0.000000 4.908301 4.842787 5.075881 3.537903 2.620610 2.181006 1.111005 2.184346 2.824500 3.383949 2.816751 2.706601 4.253247 3.097474 0.000000 4.769754 4.073655 4.997876 4.414676 2.956401 2.180625 1.107882 2.179395 3.493512 3.984008 3.480391 2.749007 3.995367 2.502331 1.767580 0.000000 6.389015 6.245073 7.082026 5.020596 4.936493 3.493114 2.170273 1.108340 2.174781 3.492504 3.934746 4.666578 5.987768 3.789515 2.499683 2.507102 0.000000 5.368557 5.277130 6.448532 4.552629 4.886269 2.826485 2.178646 1.107562 2.178345 2.843331 3.348737 4.219468 5.193004 2.611884 3.101225 2.502036 1.765666 0.000000 5.967671 6.608269 6.835430 3.581176 4.865459 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -24.31698 -24.31481 -24.30880 -18.81445 -18.78212 -10.15478 -10.03928 -10.01532 -9.94998 -9.92643 -9.92346 -9.92134 -9.91872 -1.25382 -1.14811 -1.14541 -1.04258 -1.01046 -0.79299 -0.73632 -0.69511 -0.67499 -0.61103 -0.57756 -0.56168 -0.54702 -0.54342 -0.51278 -0.48680 -0.45328 -0.44383 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0.20084 -0.51083 0.07756 -0.04369 0.29912 0.38198 -0.17731 0.10292 -0.29967 -0.26756 0.00919 -0.70832 -0.64212 1.03895 0.28795 0.02361 -0.16366 -0.47443 -0.12095 -0.72777 -0.90373 0.48298 0.25237 -0.10672 -0.95923 -0.14319 0.99461 0.34372 -1.83698 0.02669 0.01109 0.66573 0.46613 0.10053 0.25272 0.02969 -0.41014 0.77001 -1.67760 0.41121 -0.29178 0.26530 0.36501 -0.47943 0.04998 0.65808 -1.22030 -0.39686 -1.26311 0.42577 -0.78225 0.02370 -1.94295 -0.59896 0.92007 0.41620 0.70945 -0.13897 0.22881 0.02963 -0.08041 0.20146 0.08970 -0.02760 -0.06340 0.02549 -0.01068 0.02810 -0.08908 0.00535 0.08605 0.00189 0.01636 -0.01164 0.01328 -0.00377 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 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 H 1S 2S 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 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 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 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 H 1S|2S|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 1.13095 0.86128 1.02939 0.89320 1.40479 1.33770 1.20478 0.47902 0.43706 0.34472 1.13096 0.86129 1.02887 0.89588 1.34698 1.23032 1.36807 0.45358 0.35670 0.46308 1.13096 0.86126 1.03122 0.88885 1.23146 1.32839 1.38674 0.36546 0.43116 0.45821 1.13247 0.85918 0.97769 0.83828 1.28051 1.13019 0.99159 0.38196 0.20704 0.33735 1.13250 0.85911 0.98477 0.83808 1.30790 0.96383 1.11864 0.37776 0.32048 0.17789 1.17423 0.81397 0.72471 0.61662 0.86450 0.90067 0.90759 0.04495 0.08772 0.14839 1.17426 0.81422 0.72142 0.64046 0.87832 0.89733 0.89277 0.09373 0.18439 0.13655 1.17426 0.81425 0.72160 0.62710 0.86714 0.88700 0.91491 0.08493 0.12845 0.19554 1.17427 0.81428 0.72366 0.62112 0.89857 0.86721 0.90015 0.15355 0.08154 0.16809 1.17423 0.81416 0.72497 0.64857 0.86836 0.93105 0.89754 0.11475 0.19087 0.15977 1.17461 0.81379 0.79648 0.32289 0.89860 0.87468 0.70057 0.04652 0.04081 0.14258 1.17455 0.81378 0.79488 0.37218 0.91019 0.70660 0.87631 0.12062 0.14207 0.02659 1.17466 0.81372 0.82650 0.26954 0.84496 0.72018 0.80764 0.09772 0.07242 0.09200 0.50067 0.21865 0.50809 0.25109 0.51244 0.25448 0.51259 0.25863 0.51365 0.28426 0.51200 0.26680 0.51351 0.26314 0.50578 0.24161 0.50649 0.25930 -4.7783 3.6268 1.0288 6.0864 -74.0117 -78.4811 -76.7597 -0.9490 0.0216 0.0204 2.4058 -2.0635 -0.3422 -0.9490 0.0216 0.0204 -14.9269 9.7240 0.4932 7.6976 0.9725 -0.4587 -4.2462 0.1146 -6.6784 -0.2495 -1990.8624 -565.9280 -408.5225 147.8871 -34.8598 130.6799 69.6309 -18.7724 71.5378 -424.0393 -399.7326 -153.1520 13.6325 -9.8776 47.5640 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 185.0796095999999 AuxInfo=1/0/N:8,9,7,10,6,11,12,13,1,2,3,4,5/E:(9,10,11)/CRV:6.3,7.3,12.1,13.1/rA:22FFFO1O1CCCCCC3C3CHHHHHHHHH/rB:;;;;;s6;s7;s8;s9;s4s6s10;s5s6;s1s2s3s12;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.273210 0.000000 2.270657 2.275236 0.000000 3.203292 4.706553 4.216852 0.000000 3.523209 3.247223 2.764750 3.328818 0.000000 2.896502 3.152229 3.811707 2.472245 2.456703 0.000000 4.423075 4.176121 5.004659 3.526898 2.933604 1.562451 0.000000 5.315520 5.305227 6.325182 4.113469 4.428833 2.559175 1.543856 0.000000 5.479476 6.066265 6.726870 3.532456 4.943805 3.009916 2.555447 1.545118 0.000000 4.356474 5.437538 5.904229 2.451193 4.676938 2.581011 2.999762 2.562052 1.557947 0.000000 3.197482 4.325049 4.464062 1.253600 3.299114 1.561327 2.541729 2.953562 2.531721 1.521771 0.000000 2.470849 2.428200 2.474633 2.791121 1.244568 1.518038 2.553758 3.913344 4.404860 3.903944 2.530591 0.000000 1.413618 1.426926 1.390415 3.512202 2.430820 2.601718 3.895839 5.101991 5.560149 4.759173 3.426543 1.563137 0.000000 2.671452 2.802434 4.009155 3.151941 3.291540 1.109189 2.189470 2.792942 3.360539 2.803219 2.159315 2.160822 2.638512 0.000000 4.929596 4.782635 5.181821 3.504944 2.691648 2.184952 1.105593 2.191721 2.840572 3.400713 2.810975 2.761819 4.289329 3.094779 0.000000 4.726947 3.913905 5.047293 4.449362 3.072969 2.187022 1.105503 2.192500 3.516819 4.004866 3.500233 2.791308 3.975792 2.519957 1.777137 0.000000 6.342549 6.124768 7.166956 5.040903 5.033248 3.514934 2.175905 1.106071 2.184274 3.519787 3.956143 4.720601 5.998711 3.804033 2.509414 2.523276 0.000000 5.255513 5.137380 6.489004 4.617055 4.966823 2.835051 2.183440 1.109212 2.183032 2.851974 3.371992 4.242027 5.165450 2.614249 3.103391 2.507717 1.777338 0.000000 5.962254 6.584979 6.951613 3.541499 4.897918 3.438005 2.842012 2.183350 1.107431 2.186003 2.828258 4.614092 5.927033 4.062246 2.680193 3.849719 2.495074 3.096198 0.000000 6.328583 6.944623 7.735931 4.451260 6.037657 4.003214 3.516181 2.193605 1.105417 2.185168 3.480477 5.451672 6.523413 4.165759 3.856864 4.360819 2.542207 2.499827 1.778938 0.000000 4.910686 6.292101 6.488294 2.570712 5.366839 3.518364 3.987032 3.527381 2.215621 1.103078 2.145672 4.674351 5.464230 3.800510 4.202740 5.037041 4.370017 3.873065 2.506120 2.563854 0.000000 4.228591 5.277583 6.057428 3.140804 5.197008 2.850580 3.415167 2.840929 2.185271 1.109083 2.152295 4.229737 4.807866 2.619946 4.084258 4.244787 3.849233 2.682267 3.093177 2.485366 1.793492 0.000000 1.4262471 0.4955913 0.4574303 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= 146 146 147 147 147 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 4656 NPrTT= 24171 LenC2= 4343 LenP2D= 15197. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.85D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 147 147 147 147 147 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -759.036205219079 -759.128365260488 -0.092160041408 -759.261799597738 -0.133434337250 -758.633216627125 0.628582970612 -759.282861263500 -0.649644636374 -759.347527468178 -0.064666204678 -759.348436184572 -0.000908716394 -759.348526869863 -0.000090685291 -759.348532268257 -0.000005398394 -759.348589201808 -0.000056933551 -759.348588092703 0.000001109106 -759.348589615730 -0.000001523027 -759.348589616486 -0.000000000756 -759.348589630276 -0.000000013790 -759.348589630684 -0.000000000408 -759.348589630744 -0.000000000060 -759.348589630769 -0.000000000025 -759.348589631 17 7.570367116269e+02 -3.531927632789e+03 1.143271858655e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531833. IVT= 86082 IEndB= 86082 NGot= 939524096 MDV= 878646164 LenX= 878646164 LenY= 878623819 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.87992130e+00 1.42688694e+00 4.04775100e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 9 9 9 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.037432142 -0.034279384 0.051419513 0.018776709 0.071146957 0.016468380 0.041854959 -0.035501448 -0.041022343 0.024828247 -0.073833297 -0.011065855 0.012052162 -0.004334710 -0.076693870 0.002318217 0.013527613 0.002676650 -0.000911668 0.007700429 -0.009596595 -0.004428110 0.007415329 -0.003471694 -0.011899208 0.005356739 -0.002622340 -0.010837158 -0.008861708 0.008517483 -0.019249261 0.055515059 0.015145516 -0.006887233 0.002199346 0.076643615 -0.019225170 -0.003227543 -0.024386677 -0.000178237 -0.005151464 -0.005394523 -0.000210711 0.000090269 0.003258650 0.000097106 -0.000971998 0.000901542 0.000701051 -0.000987534 0.000108875 0.000939790 -0.000583441 0.001791254 0.001813332 0.000231093 0.000310702 0.000762471 -0.000343060 0.000116695 0.004980041 0.001599141 -0.001767712 0.002134813 0.003293613 -0.001337267 0.076693870 0.024441075 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -759.373673463391 -759.373699196420 -0.000025733028 -759.373698913188 0.000000283231 -759.373699468521 -0.000000555333 -759.373699486984 -0.000000018463 -759.373699511710 -0.000000024726 -759.373699512302 -0.000000000593 -759.373699512367 -0.000000000065 -759.373699512399 -0.000000000032 -759.373699512 9 7.559970670820e+02 -3.500389578058e+03 1.128234388232e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531833. IVT= 86082 IEndB= 86082 NGot= 939524096 MDV= 878646164 LenX= 878646164 LenY= 878623819 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -24.323415 -24.323213 -24.321277 -18.814151 -18.783741 -10.166022 -10.044096 -10.019884 -9.955911 -9.930973 -9.928577 -9.926134 -9.923024 -1.208733 -1.134802 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0.50839 0.23608 0.50703 0.26613 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 F F F O O C C C C C C C C H H H H H H H H H -0.150813 -0.166313 -0.124126 -0.167436 -0.116989 -0.270952 -0.426882 -0.410332 -0.397127 -0.509844 0.195513 0.112851 0.317834 0.279178 0.244227 0.231980 0.230037 0.200213 0.221675 0.224927 0.255539 0.226839 0.00000 -1.84222836e+00 1.48391008e+00 5.00205506e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.6825 3.7717 1.2714 6.1456 -73.1620 -79.2272 -77.2870 -2.0104 -0.0126 -1.2450 3.3967 -2.6685 -0.7283 -2.0104 -0.0126 -1.2450 -14.2608 12.0398 1.6108 8.0053 1.2436 0.2355 -4.2360 1.4822 -4.6878 -0.2128 -1996.3992 -593.9282 -419.1154 131.8834 -36.6410 115.6119 52.8520 -20.3887 57.5120 -431.8851 -403.7229 -158.4424 8.1801 -11.8812 45.0353 0 -759.3736995 9.116E-9 2.556E-5 2.5253979,-1.9839448,-0.5414532,-1.4946693,-0.0093993,-0.9256581 C01 [X(C8H9F3O2)] -1.8422284 1.4839101 0.5002055 @ -0.000010505 -0.000008392 -0.000018883 -0.000015405 -0.000094105 -0.000014332 0.000033794 -0.000055405 -0.000010103 -0.000021964 0.000027915 0.000020255 -0.000019668 -0.000020638 0.000012835 0.000027882 -0.000032854 0.000001726 0.000003191 0.000014094 -0.000010916 0.000009974 0.000008816 -0.000006383 0.000004254 0.000000844 0.000012300 -0.000002347 0.000027794 -0.000028284 -0.000008022 -0.000016388 -0.000004641 0.000038556 -0.000034636 0.000027012 -0.000058283 0.000101294 0.000044456 -0.000009037 0.000001322 0.000002200 0.000005774 -0.000004223 -0.000000570 0.000013936 -0.000006710 -0.000003425 0.000014358 0.000012726 -0.000009094 0.000011525 0.000010303 -0.000009384 -0.000001151 0.000018933 -0.000005044 0.000002217 0.000024914 -0.000007886 -0.000011939 0.000014674 0.000003818 -0.000007139 0.000009721 0.000004342 185.0796095999999 AuxInfo=1/0/N:8,9,7,10,6,11,12,13,1,2,3,4,5/E:(9,10,11)/CRV:6.3,7.3,12.1,13.1/rA:22FFFO1O1CCCCCC3C3CHHHHHHHHH/rB:;;;;;s6;s7;s8;s9;s4s6s10;s5s6;s1s2s3s12;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000238413 EM64L-G09RevD.01 11-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C8H9F3O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 185.0796095999999 0 1 AuxInfo=1/0/N:8,9,7,10,6,11,12,13,1,2,3,4,5/E:(9,10,11)/CRV:6.3,7.3,12.1,13.1/rA:22FFFO1O1CCCCCC3C3CHHHHHHHHH/rB:;;;;;s6;s7;s8;s9;s4s6s10;s5s6;s1s2s3s12;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21510.inp" -scrdir="/scratch/" chk=000238413-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 000238413 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 19 19 19 16 16 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 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 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 (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| 0.000199 0.000060 0.062572 0.015726 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.880960e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 856.7844126178 148 348 148 50 50 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 22 22 22 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 0 185.0796095999999 AuxInfo=1/0/N:8,9,7,10,6,11,12,13,1,2,3,4,5/E:(9,10,11)/CRV:6.3,7.3,12.1,13.1/rA:22FFFO1O1CCCCCC3C3CHHHHHHHHH/rB:;;;;;s6;s7;s8;s9;s4s6s10;s5s6;s1s2s3s12;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.273210 0.000000 2.270657 2.275236 0.000000 3.203291 4.706553 4.216852 0.000000 3.523210 3.247224 2.764750 3.328818 0.000000 2.896502 3.152229 3.811707 2.472246 2.456703 0.000000 4.423075 4.176120 5.004659 3.526898 2.933604 1.562451 0.000000 5.315520 5.305227 6.325182 4.113469 4.428833 2.559175 1.543856 0.000000 5.479476 6.066265 6.726870 3.532456 4.943805 3.009916 2.555447 1.545118 0.000000 4.356473 5.437538 5.904228 2.451193 4.676937 2.581011 2.999762 2.562052 1.557948 0.000000 3.197481 4.325049 4.464061 1.253600 3.299114 1.561328 2.541729 2.953562 2.531721 1.521771 0.000000 2.470850 2.428200 2.474633 2.791120 1.244569 1.518037 2.553758 3.913344 4.404860 3.903943 2.530590 0.000000 1.413619 1.426926 1.390415 3.512202 2.430820 2.601717 3.895839 5.101991 5.560149 4.759173 3.426542 1.563137 0.000000 2.671452 2.802434 4.009154 3.151940 3.291539 1.109189 2.189470 2.792943 3.360540 2.803218 2.159314 2.160821 2.638511 0.000000 4.929597 4.782635 5.181821 3.504945 2.691648 2.184952 1.105594 2.191721 2.840572 3.400713 2.810975 2.761820 4.289329 3.094779 0.000000 4.726947 3.913906 5.047293 4.449363 3.072970 2.187022 1.105503 2.192500 3.516819 4.004866 3.500233 2.791308 3.975793 2.519957 1.777137 0.000000 6.342549 6.124768 7.166956 5.040903 5.033249 3.514934 2.175906 1.106071 2.184274 3.519786 3.956143 4.720602 5.998711 3.804033 2.509415 2.523276 0.000000 5.255513 5.137380 6.489004 4.617055 4.966823 2.835052 2.183440 1.109212 2.183032 2.851974 3.371992 4.242027 5.165450 2.614250 3.103391 2.507718 1.777338 0.000000 5.962254 6.584980 6.951613 3.541499 4.897918 3.438006 2.842013 2.183351 1.107431 2.186004 2.828259 4.614092 5.927033 4.062247 2.680193 3.849719 2.495074 3.096198 0.000000 6.328583 6.944623 7.735930 4.451260 6.037657 4.003215 3.516181 2.193605 1.105417 2.185168 3.480478 5.451672 6.523413 4.165759 3.856864 4.360819 2.542206 2.499827 1.778938 0.000000 4.910685 6.292101 6.488294 2.570712 5.366838 3.518364 3.987032 3.527381 2.215621 1.103079 2.145672 4.674351 5.464229 3.800510 4.202740 5.037041 4.370017 3.873065 2.506121 2.563855 0.000000 4.228590 5.277583 6.057427 3.140803 5.197008 2.850580 3.415167 2.840930 2.185272 1.109083 2.152295 4.229737 4.807866 2.619947 4.084259 4.244787 3.849234 2.682267 3.093178 2.485367 1.793492 0.000000 C8H9F3O2 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 0 185.0796095999999 AuxInfo=1/0/N:8,9,7,10,6,11,12,13,1,2,3,4,5/E:(9,10,11)/CRV:6.3,7.3,12.1,13.1/rA:22FFFO1O1CCCCCC3C3CHHHHHHHHH/rB:;;;;;s6;s7;s8;s9;s4s6s10;s5s6;s1s2s3s12;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.4262470 0.4955913 0.4574304 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= 4656 NPrTT= 24171 LenC2= 4343 LenP2D= 15197. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.85D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 147 147 147 147 147 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -759.042580077834 -759.121637254162 -0.079057176328 -759.265826581367 -0.144189327204 -758.365962633014 0.899863948353 -759.278216707251 -0.912254074237 -759.372486790936 -0.094270083685 -759.373238189374 -0.000751398437 -759.373461015823 -0.000222826449 -759.373468049030 -0.000007033208 -759.373771875191 -0.000303826160 -759.373772126210 -0.000000251019 -759.373772171814 -0.000000045604 -759.373772277375 -0.000000105561 -759.373772304814 -0.000000027439 -759.373772305859 -0.000000001045 -759.373772305934 -0.000000000075 -759.373772305923 0.000000000011 -759.373772305929 -0.000000000006 -759.373772306 18 7.559967057629e+02 -3.500389146948e+03 1.128234256261e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532077. IVT= 86326 IEndB= 86326 NGot= 402653184 MDV= 341775008 LenX= 341775008 LenY= 341752663 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= 11026 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 402652812 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62452388. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 7.10D-15 1.45D-09 XBig12= 1.01D+02 4.04D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.10D-15 1.45D-09 XBig12= 4.00D+01 1.31D+00. 66 vectors produced by pass 2 Test12= 7.10D-15 1.45D-09 XBig12= 2.42D-01 7.58D-02. 66 vectors produced by pass 3 Test12= 7.10D-15 1.45D-09 XBig12= 1.93D-04 2.12D-03. 48 vectors produced by pass 4 Test12= 7.10D-15 1.45D-09 XBig12= 4.53D-08 2.25D-05. 4 vectors produced by pass 5 Test12= 7.10D-15 1.45D-09 XBig12= 4.40D-12 2.02D-07. 3 vectors produced by pass 6 Test12= 7.10D-15 1.45D-09 XBig12= 1.18D-15 4.43D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 319 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 88.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 100.223 -0.259 85.413 7.721 0.272 78.634 144.019 1.729 150.149 20.750 2.684 161.086 (Enter /mnt/data/applications/G09/g09/l716.exe) PT765S 2018-01-11T13:57:25.000+01:00 -24.32342 -24.32322 -24.32127 -18.81415 -18.78375 -10.16602 -10.04409 -10.01990 -9.95592 -9.93098 -9.92858 -9.92614 -9.92303 -1.20873 -1.13480 -1.12825 -1.01282 -0.98153 -0.78938 -0.73592 -0.69726 -0.67933 -0.60954 -0.56872 -0.56008 -0.53528 -0.53427 -0.50852 -0.48536 -0.44795 -0.44108 -0.41953 -0.41432 -0.41002 -0.40610 -0.40377 -0.38869 -0.38391 -0.37923 -0.37574 -0.36788 -0.36413 -0.36142 -0.34531 -0.33936 -0.32076 -0.31143 -0.30742 -0.25475 -0.22440 -0.12990 -0.09081 0.02155 0.02947 0.05203 0.06960 0.07148 0.08098 0.09715 0.10252 0.11032 0.12103 0.13272 0.14259 0.15499 0.15916 0.17435 0.17782 0.18917 0.19619 0.20726 0.21902 0.22755 0.23833 0.25609 0.26240 0.27376 0.28614 0.29990 0.31346 0.31686 0.33882 0.34654 0.35098 0.37324 0.38837 0.40004 0.41274 0.44406 0.45097 0.45556 0.46442 0.47440 0.49891 0.50710 0.51448 0.57142 0.63227 0.67310 0.70053 0.70600 0.71342 0.73105 0.78015 0.79054 0.79731 0.82450 0.84728 0.86964 0.91091 0.92407 0.93003 0.94403 0.95569 0.96812 0.98280 0.99207 1.03607 1.06732 1.08334 1.10059 1.11337 1.11757 1.14686 1.17009 1.17373 1.22585 1.28983 1.35181 1.40744 1.63966 1.66253 1.78963 1.85901 2.14335 22.27130 22.38959 22.47308 22.53166 22.57997 22.61680 22.64131 22.65321 41.48843 41.51020 52.88677 52.92178 53.02925 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 F F F O O C C C C C C C C H H H H H H H H H -0.150799 -0.166317 -0.124130 -0.167391 -0.117003 -0.271316 -0.426843 -0.410233 -0.397341 -0.509813 0.195436 0.113018 0.317824 0.279279 0.244244 0.231981 0.230047 0.200230 0.221743 0.224956 0.255545 0.226883 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 F F F O O C C C C C C C C -0.150799 -0.166317 -0.124130 -0.167391 -0.117003 0.007963 0.049383 0.020043 0.049359 -0.027385 0.195436 0.113018 0.317824 0.00000 -2.02895893e+00 -6.98564016e-01 -1.11429458e+00 1.00223220e+02 -2.59196799e-01 8.54127441e+01 7.72112990e+00 2.71851804e-01 7.86341123e+01 -0.0012 -0.0007 -0.0006 6.6175 10.1285 22.3279 29.2440 45.0137 63.1558 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 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 26.7060 44.9725 63.0492 108.0300 130.1437 173.5347 205.3978 252.0951 264.8975 291.9433 348.4505 394.0364 410.2284 433.4132 470.0119 493.3358 516.5782 628.1982 639.9056 672.8927 756.1929 773.0293 842.8171 853.4198 889.5737 900.6709 954.7966 981.0695 1014.5465 1030.2586 1067.3573 1069.6517 1091.4082 1107.8715 1117.4179 1177.5522 1208.6393 1219.3257 1249.0552 1264.3709 1294.4329 1311.3699 1338.8796 1342.5281 1350.1441 1449.0414 1466.4380 1468.3425 1478.4791 1625.2281 1672.6966 2977.5082 2981.7229 2991.0467 2993.2747 3004.7185 3044.4225 3056.2346 3070.0522 3082.9286 13.0470 5.3096 5.7322 5.4760 6.4429 3.5600 14.2832 6.2950 6.3414 1.8491 6.5483 6.8550 3.5280 10.0391 2.1105 6.2604 8.9047 6.0767 8.1124 3.5051 2.3831 4.8676 1.6917 2.7498 2.1704 1.9834 2.8732 7.7682 2.4495 2.2251 4.3586 1.8159 1.4552 2.7807 2.6400 2.4980 1.8039 1.5701 1.3561 1.2828 1.3945 1.3765 1.4298 1.5259 1.4678 1.0936 1.0856 1.0836 1.0866 9.3256 11.6174 1.0642 1.0667 1.0789 1.0620 1.0613 1.0964 1.1026 1.1039 1.0985 0.0055 0.0063 0.0134 0.0377 0.0643 0.0632 0.3550 0.2357 0.2622 0.0929 0.4685 0.6271 0.3498 1.1111 0.2747 0.8977 1.4000 1.4129 1.9572 0.9351 0.8029 1.7138 0.7080 1.1800 1.0119 0.9479 1.5433 4.4053 1.4855 1.3915 2.9256 1.2241 1.0213 2.0109 1.9421 2.0408 1.5526 1.3754 1.2466 1.2083 1.3767 1.3947 1.5101 1.6204 1.5765 1.3529 1.3754 1.3765 1.3994 14.5129 19.1511 5.5589 5.5874 5.6867 5.6063 5.6455 5.9873 6.0679 6.1300 6.1513 0.8165 0.2640 1.1985 0.6258 1.2216 4.3115 2.1851 2.5352 3.4061 0.2902 3.4754 5.1681 2.1223 1.5781 1.3609 7.3199 1.8097 23.3634 4.6300 5.3458 14.6015 26.5911 5.3671 11.8810 18.9404 24.4980 21.3642 215.6606 49.3956 44.9163 141.7270 8.3558 20.7752 14.9387 126.8289 36.1783 15.9202 30.3061 20.7387 30.6068 5.3447 18.9320 6.5227 14.0133 3.7371 13.6740 12.3247 17.2426 7.8778 116.1960 121.1338 28.5398 4.9222 4.2114 32.4052 16.1550 35.7094 32.7053 26.6479 17.6326 9 9 9 8 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