Gaussian 09 GINC-KIMIK2024 CBGUSER 000244617 EM64L-G09RevD.01 24-Jan-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 191.54749999999996 0 1 AuxInfo=1/0/N:10,8,9,11,6,13,7,12,5,1,4,2,3/E:(2,3)/CRV:8.3,11.1/rA:30ClOOO1CCCCCCCC3CHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s3s6;s5;s5;s7;s2;s3s4;s1s12;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6543.inp" -scrdir="/scratch/" chk=000244617.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 000244617 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 35 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R29 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 13 13 5 11 7 12 12 6 8 9 7 14 15 10 16 17 18 19 20 21 22 23 24 25 26 27 28 13 29 30 1.7663 1.4503 1.4371 1.4907 1.3688 1.2033 1.546 1.5322 1.5311 1.5277 1.1058 1.1122 1.5157 1.1162 1.0925 1.0976 1.0979 1.098 1.0946 1.0941 1.1016 1.0964 1.0967 1.0941 1.0927 1.0978 1.5094 1.1115 1.1106 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 5 7 2 2 2 6 6 8 5 5 5 7 7 14 3 3 3 6 6 10 5 5 5 17 17 18 5 5 5 20 20 21 7 7 7 23 23 24 2 2 2 26 26 27 3 3 4 1 1 1 12 12 29 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 11 12 6 8 9 8 9 9 7 14 15 14 15 15 6 10 16 10 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 4 13 13 12 29 30 29 30 30 117.5128 118.6546 110.7016 100.8687 110.6834 112.0485 110.5564 111.6417 112.5587 109.5133 110.1051 111.2428 108.6714 104.4352 101.5028 108.305 106.2065 114.8558 112.5272 112.3923 111.8986 111.0866 110.7324 108.4892 108.2646 106.1523 110.3224 111.6223 112.5436 107.4542 107.137 107.5155 110.9454 112.1332 111.287 107.2121 107.2561 107.7741 110.9358 110.6326 102.2769 111.4954 110.6025 110.5482 123.7633 107.5384 128.698 109.0003 109.3903 109.4695 110.4456 111.2967 107.207 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 5 5 5 12 12 12 7 7 2 2 2 8 8 8 9 9 9 2 2 2 6 6 6 9 9 9 2 2 2 6 6 6 8 8 8 5 5 5 14 14 14 15 15 15 3 3 3 6 6 6 16 16 16 3 3 3 4 4 4 2 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 5 5 5 11 11 11 7 7 7 12 12 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 6 8 9 26 27 28 6 10 16 4 13 7 14 15 7 14 15 7 14 15 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 3 10 16 3 10 16 3 10 16 23 24 25 23 24 25 23 24 25 1 29 30 1 29 30 -62.5086 178.7283 60.4407 59.1083 -65.1737 177.0666 -167.2692 71.4564 -49.4747 0.7985 -179.0107 -44.9812 -169.2769 76.4331 66.7672 -57.5284 -171.8185 -168.0041 67.7003 -46.5898 176.2052 54.7847 -62.9097 58.4223 -62.9982 179.3073 -66.2068 172.3727 54.6783 46.6003 165.9977 -73.0003 169.6337 -70.9688 50.0332 -64.9076 54.4898 175.4919 130.658 -112.7582 17.532 -106.0055 10.5783 140.8685 8.4306 125.0144 -104.6954 -68.513 51.3374 172.1447 178.8595 -61.2901 59.5172 48.5037 168.3541 -70.8386 -168.3782 71.416 -47.5427 11.8251 -108.3807 132.6606 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 180 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 30 30 30 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= 6786 NPrTT= 33219 LenC2= 6240 LenP2D= 20626. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 2.90D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 39 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00097 0.00117 0.00271 0.00357 0.00504 0.00540 0.00669 0.01090 0.01231 0.02689 0.03764 0.04240 0.04620 0.04716 0.04871 0.05254 0.05361 0.05539 0.05582 0.05609 0.05692 0.05848 0.06040 0.06481 0.07568 0.08327 0.08492 0.08768 0.09916 0.10632 0.12514 0.14098 0.14720 0.15583 0.15702 0.15814 0.15997 0.16025 0.16034 0.16044 0.16115 0.16162 0.16245 0.16321 0.16383 0.17179 0.17567 0.19023 0.19344 0.20141 0.22148 0.23914 0.24111 0.27369 0.28609 0.28775 0.29629 0.29959 0.30192 0.31253 0.31719 0.32108 0.32498 0.32617 0.33052 0.33438 0.33855 0.33904 0.33924 0.33950 0.33984 0.34120 0.34173 0.34337 0.34374 0.34604 0.34646 0.35821 0.37750 0.38939 0.41208 0.45391 0.52967 0.84710 RFO step: Lambda=-6.22588827D-08. 1 2 0.00073254 0.00000047 0.00000044 0.00000023 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 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 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 3.57163 2.81645 2.77232 2.87294 2.61596 2.36704 2.94699 2.91227 2.92167 2.91356 2.09118 2.08915 2.89669 2.08979 2.08822 2.08548 2.08509 2.08681 2.08872 2.08808 2.08408 2.08801 2.08812 2.09454 2.09471 2.08185 2.87155 2.07249 2.07558 2.03869 2.04634 1.92998 1.79220 1.93821 1.95372 1.91934 1.92759 1.98721 1.89274 1.90650 1.92816 1.88582 1.85909 1.83532 1.89441 1.84722 2.00865 1.92850 1.93938 1.93504 1.93436 1.91514 1.90197 1.89856 1.87751 1.91791 1.92644 1.95521 1.88966 1.89503 1.87788 1.93898 1.93140 1.91163 1.90623 1.88778 1.88655 1.96381 1.95778 1.83264 1.90806 1.89797 1.90061 2.18419 1.92651 2.17248 1.91662 1.85011 1.84505 1.92633 1.95427 1.96637 -1.06945 3.12671 1.06634 1.08663 -1.07346 -3.13502 -2.69656 1.42844 -0.65463 -0.08692 3.05474 -0.90147 -3.05551 1.20816 1.08535 -1.06868 -3.08820 -3.04826 1.08089 -0.93863 3.10423 0.98965 -1.08139 1.03380 -1.08078 3.13136 -1.11110 3.05750 0.98646 0.92401 3.00689 -1.18408 3.06596 -1.13434 0.95787 -1.05241 1.03048 3.12269 2.25947 -1.94016 0.27376 -1.88906 0.19451 2.40843 0.13831 2.22188 -1.84739 -1.10773 1.01290 3.09107 3.12496 -1.03760 1.04057 0.91658 3.03721 -1.16781 -1.33331 2.91636 0.71074 1.80835 -0.22517 -2.43079 0.00000 0.00004 -0.00003 0.00006 -0.00007 -0.00001 0.00000 0.00001 -0.00004 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00008 -0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00005 -0.00002 0.00003 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00013 0.00000 0.00012 -0.00014 0.00004 -0.00002 0.00006 -0.00004 0.00002 -0.00001 -0.00002 -0.00004 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 -0.00002 -0.00001 -0.00005 -0.00002 0.00000 0.00001 0.00011 -0.00007 0.00005 0.00002 0.00004 -0.00002 -0.00011 0.00005 0.00013 0.00002 -0.00008 0.00015 -0.00006 -0.00002 -0.00008 -0.00010 0.00011 -0.00007 -0.00007 -0.00003 0.00006 0.00003 0.00007 0.00000 0.00005 -0.00012 -0.00001 0.00003 0.00006 0.00006 -0.00002 0.00006 0.00000 -0.00002 -0.00008 -0.00002 -0.00001 -0.00001 0.00007 0.00002 -0.00004 -0.00002 -0.00001 0.00001 0.00003 0.00000 0.00000 -0.00007 0.00018 -0.00011 0.00011 0.00000 -0.00012 -0.00008 -0.00004 0.00014 -0.00069 -0.00077 -0.00065 -0.00020 -0.00021 -0.00021 -0.00050 -0.00049 -0.00052 0.00007 -0.00009 0.00028 0.00032 0.00023 0.00021 0.00025 0.00016 0.00021 0.00026 0.00016 0.00011 0.00008 0.00006 0.00014 0.00011 0.00009 0.00008 0.00005 0.00003 0.00044 0.00046 0.00038 0.00046 0.00048 0.00040 0.00058 0.00060 0.00052 -0.00035 -0.00046 -0.00029 -0.00038 -0.00048 -0.00031 -0.00035 -0.00045 -0.00028 0.00026 0.00033 0.00026 0.00037 0.00044 0.00037 0.00022 0.00029 0.00022 0.00073 0.00071 0.00062 0.00058 0.00056 0.00047 -0.00004 0.00007 -0.00005 0.00016 -0.00010 -0.00002 -0.00006 -0.00002 -0.00012 -0.00001 0.00000 0.00001 -0.00005 -0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00005 0.00001 -0.00001 0.00001 0.00011 0.00000 -0.00001 0.00000 -0.00006 -0.00002 0.00003 0.00004 -0.00009 -0.00007 0.00012 -0.00009 0.00007 0.00007 -0.00003 0.00007 -0.00009 -0.00009 0.00005 -0.00015 0.00005 0.00000 0.00011 0.00003 -0.00006 0.00000 -0.00002 0.00004 0.00000 0.00009 -0.00009 0.00001 -0.00004 0.00001 0.00002 0.00004 0.00002 -0.00001 -0.00002 0.00000 -0.00002 0.00003 -0.00004 0.00001 0.00002 -0.00002 -0.00001 0.00005 0.00002 -0.00007 0.00007 0.00012 0.00003 -0.00008 -0.00001 -0.00012 -0.00064 -0.00054 -0.00072 -0.00040 -0.00042 -0.00040 0.00042 0.00038 0.00031 0.00036 0.00045 0.00001 0.00005 0.00008 -0.00002 0.00002 0.00005 0.00002 0.00006 0.00009 -0.00044 -0.00040 -0.00037 -0.00039 -0.00035 -0.00032 -0.00032 -0.00028 -0.00024 0.00013 0.00009 0.00006 0.00009 0.00004 0.00001 0.00001 -0.00004 -0.00007 -0.00045 -0.00043 -0.00024 -0.00044 -0.00042 -0.00023 -0.00052 -0.00050 -0.00031 0.00002 0.00003 0.00001 0.00007 0.00008 0.00005 -0.00007 -0.00006 -0.00008 -0.00032 -0.00046 -0.00024 -0.00023 -0.00036 -0.00015 -0.00006 0.00020 -0.00005 0.00028 -0.00024 0.00002 -0.00008 0.00005 -0.00016 0.00001 -0.00001 -0.00002 -0.00008 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00003 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00022 -0.00007 0.00004 0.00002 -0.00002 -0.00004 -0.00008 0.00010 0.00004 -0.00006 0.00004 0.00006 0.00002 0.00005 -0.00011 -0.00004 0.00003 -0.00016 -0.00002 -0.00018 0.00011 0.00003 0.00018 0.00003 -0.00001 -0.00012 -0.00002 0.00007 0.00006 0.00015 -0.00011 0.00006 -0.00004 -0.00001 -0.00006 0.00002 0.00001 -0.00002 0.00005 0.00001 -0.00007 0.00001 -0.00005 0.00002 0.00005 -0.00002 -0.00001 -0.00002 0.00020 -0.00018 0.00017 0.00012 -0.00009 -0.00016 -0.00005 0.00002 -0.00133 -0.00131 -0.00136 -0.00060 -0.00064 -0.00061 -0.00008 -0.00011 -0.00020 0.00042 0.00036 0.00029 0.00038 0.00031 0.00019 0.00028 0.00021 0.00023 0.00032 0.00025 -0.00033 -0.00031 -0.00031 -0.00025 -0.00024 -0.00023 -0.00024 -0.00022 -0.00021 0.00057 0.00055 0.00044 0.00055 0.00052 0.00041 0.00059 0.00056 0.00045 -0.00080 -0.00088 -0.00052 -0.00082 -0.00090 -0.00054 -0.00087 -0.00095 -0.00059 0.00028 0.00036 0.00027 0.00044 0.00052 0.00042 0.00015 0.00023 0.00014 0.00041 0.00025 0.00038 0.00035 0.00019 0.00032 3.57157 2.81665 2.77226 2.87322 2.61571 2.36706 2.94691 2.91231 2.92151 2.91357 2.09117 2.08913 2.89660 2.08979 2.08820 2.08547 2.08507 2.08681 2.08873 2.08811 2.08406 2.08800 2.08812 2.09454 2.09470 2.08187 2.87177 2.07242 2.07562 2.03871 2.04632 1.92994 1.79212 1.93831 1.95376 1.91928 1.92763 1.98727 1.89276 1.90655 1.92805 1.88579 1.85911 1.83516 1.89439 1.84703 2.00876 1.92853 1.93955 1.93507 1.93435 1.91502 1.90195 1.89863 1.87757 1.91806 1.92633 1.95527 1.88962 1.89503 1.87782 1.93900 1.93141 1.91161 1.90628 1.88779 1.88648 1.96382 1.95773 1.83266 1.90812 1.89795 1.90061 2.18417 1.92671 2.17230 1.91679 1.85023 1.84496 1.92617 1.95423 1.96639 -1.07078 3.12540 1.06498 1.08603 -1.07410 -3.13563 -2.69665 1.42834 -0.65483 -0.08649 3.05510 -0.90119 -3.05513 1.20847 1.08554 -1.06841 -3.08799 -3.04804 1.08121 -0.93838 3.10390 0.98934 -1.08169 1.03354 -1.08102 3.13113 -1.11134 3.05728 0.98625 0.92458 3.00744 -1.18364 3.06651 -1.13382 0.95828 -1.05182 1.03104 3.12314 2.25866 -1.94104 0.27324 -1.88988 0.19360 2.40789 0.13744 2.22092 -1.84798 -1.10744 1.01327 3.09134 3.12539 -1.03708 1.04099 0.91673 3.03744 -1.16767 -1.33290 2.91662 0.71112 1.80870 -0.22497 -2.43047 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000015 0.002932 0.000732 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.042046e-07 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 R29 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 13 13 5 11 7 12 12 6 8 9 7 14 15 10 16 17 18 19 20 21 22 23 24 25 26 27 28 13 29 30 1.89 1.4904 1.467 1.5203 1.3843 1.2526 1.5595 1.5411 1.5461 1.5418 1.1066 1.1055 1.5329 1.1059 1.105 1.1036 1.1034 1.1043 1.1053 1.105 1.1028 1.1049 1.105 1.1084 1.1085 1.1017 1.5196 1.0967 1.0983 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 5 7 2 2 2 6 6 8 5 5 5 7 7 14 3 3 3 6 6 10 5 5 5 17 17 18 5 5 5 20 20 21 7 7 7 23 23 24 2 2 2 26 26 27 3 3 4 1 1 1 12 12 29 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 11 12 6 8 9 8 9 9 7 14 15 14 15 15 6 10 16 10 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 4 13 13 12 29 30 29 30 30 116.8081 117.2465 110.5797 102.6856 111.0511 111.9398 109.9698 110.4428 113.859 108.4462 109.2344 110.4752 108.0497 106.5178 105.1563 108.5418 105.8377 115.0873 110.4951 111.1182 110.8697 110.8307 109.7296 108.9748 108.7794 107.5732 109.8883 110.3771 112.025 108.2696 108.5774 107.5947 111.0953 110.6611 109.5283 109.2188 108.1619 108.0914 112.5178 112.1727 105.0028 109.3239 108.7457 108.8971 125.1448 110.3811 124.4742 109.8141 106.0038 105.7137 110.3704 111.9715 112.6646 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D60 D61 11 11 11 5 5 5 12 12 12 7 7 2 2 2 8 8 8 9 9 9 2 2 2 6 6 6 9 9 9 2 2 2 6 6 6 8 8 8 5 5 5 14 14 14 15 15 15 3 3 3 6 6 6 16 16 16 3 3 3 4 4 2 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 5 5 5 11 11 11 7 7 7 12 12 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 13 13 13 13 13 6 8 9 26 27 28 6 10 16 4 13 7 14 15 7 14 15 7 14 15 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 3 10 16 3 10 16 3 10 16 23 24 25 23 24 25 23 24 25 1 29 30 1 29 -61.2748 179.1474 61.0968 62.2595 -61.505 -179.6234 -154.5017 81.8438 -37.5075 -4.9799 175.0238 -51.6505 -175.0676 69.2227 62.1859 -61.2311 -176.9408 -174.6525 61.9304 -53.7793 177.8593 56.7028 -61.9589 59.2321 -61.9243 179.414 -63.6616 175.182 56.5202 52.9417 172.2823 -67.8428 175.6663 -64.993 54.8818 -60.2985 59.0421 178.917 129.4579 -111.1629 15.6856 -108.2349 11.1443 137.9927 7.9249 127.3041 -105.8475 -63.4681 58.0351 177.1054 179.0468 -59.45 59.6202 52.5162 174.0194 -66.9104 -76.393 167.0952 40.7223 103.6107 -12.9011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 191.54749999999996 AuxInfo=1/0/N:10,8,9,11,6,13,7,12,5,1,4,2,3/E:(2,3)/CRV:8.3,11.1/rA:30ClOOO1CCCCCCCC3CHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s3s6;s5;s5;s7;s2;s3s4;s1s12;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.734852 0.000000 3.872589 3.658601 0.000000 2.940760 4.707651 2.269861 0.000000 7.184366 1.450273 3.568883 5.069474 0.000000 6.174243 2.465496 2.337586 4.193613 1.546020 0.000000 5.121411 2.849207 1.490697 2.769564 2.556596 1.527695 0.000000 8.072629 2.299770 4.482474 5.571164 1.532206 2.552705 3.123431 0.000000 8.204996 2.452751 4.635016 6.403969 1.531062 2.529153 3.889656 2.534195 0.000000 5.609979 4.133537 2.436965 3.073133 3.613175 2.564722 1.515700 3.657931 4.926738 0.000000 6.145748 1.437128 3.590802 4.717231 2.468649 3.015532 3.370949 3.674013 2.987241 4.852362 0.000000 2.670941 4.500001 1.368774 1.203316 4.709646 3.633521 2.460205 5.489722 5.871442 3.048733 4.308500 0.000000 1.766276 5.561562 2.323133 2.448945 5.762776 4.605440 3.740467 6.749077 6.696026 4.340696 5.045457 1.509386 0.000000 6.854147 3.405984 2.996596 4.865586 2.180589 1.105771 2.186483 2.777884 2.832775 2.597782 4.064321 4.301139 5.216012 0.000000 5.843311 2.867924 2.226174 4.380656 2.193000 1.112188 2.158404 3.508764 2.677475 3.319528 2.880323 3.559396 4.192813 1.752953 0.000000 5.141497 2.351646 2.096893 2.593387 2.605511 2.210533 1.116227 3.016319 4.069694 2.198256 2.951799 2.638790 4.033623 3.053616 2.840252 0.000000 8.621645 3.291720 4.882657 6.105732 2.188610 2.812527 3.514176 1.092550 2.856684 3.701528 4.582945 5.971646 7.202057 2.587609 3.792409 3.689333 0.000000 7.627707 2.497522 4.273942 4.933640 2.182332 2.838491 2.828000 1.097624 3.488865 3.170329 3.885277 5.069535 6.454447 3.169900 3.876194 2.494283 1.777369 0.000000 8.880426 2.562413 5.418920 6.403137 2.178091 3.508047 4.110062 1.097907 2.750955 4.711150 3.925396 6.375874 7.625856 3.784688 4.345681 3.824095 1.775088 1.755184 0.000000 8.902878 2.619206 5.488232 7.074067 2.171982 3.480860 4.691803 2.825367 1.098014 5.760274 3.156567 6.636562 7.493738 3.860062 3.665103 4.654650 3.288352 3.783684 2.597610 0.000000 8.878412 3.397311 5.149955 7.011412 2.185729 2.882210 4.332418 2.761826 1.094605 5.105231 4.046594 6.458753 7.283299 2.750293 3.114557 4.693638 2.649165 3.806591 3.024206 1.767708 0.000000 7.870250 2.850530 4.505557 6.438591 2.196736 2.730260 4.111721 3.499584 1.094098 5.288059 2.845235 5.740828 6.336827 3.121678 2.410051 4.377503 3.835673 4.349453 3.788413 1.763703 1.765242 0.000000 5.172595 4.722694 2.765519 2.507066 4.470592 3.513167 2.168996 4.443877 5.871160 1.101575 5.366087 2.853151 4.195843 3.681478 4.184604 2.483431 4.592305 3.748179 5.425181 6.640501 6.135815 6.215069 0.000000 5.733524 4.886823 2.642718 3.602066 4.165828 2.865315 2.179820 4.347788 5.271679 1.096389 5.481442 3.327727 4.341936 2.579355 3.409359 3.113046 4.191979 4.049758 5.439688 6.219548 5.299340 5.517664 1.769268 0.000000 6.655163 4.199676 3.403903 3.977977 3.535592 2.839309 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2.164631 1.111456 5.260731 4.427956 4.624700 7.457551 6.907350 8.111186 7.963412 7.514196 6.692723 4.320734 4.147241 5.512834 4.756610 6.484386 6.231173 0.000000 2.379257 5.321065 2.521417 3.220639 5.569332 4.517252 3.970451 6.745959 6.300787 4.861442 4.565854 2.174721 1.110618 5.205894 3.880972 4.249483 7.248740 6.602671 7.554441 7.060051 6.946713 5.790086 4.914403 4.872728 5.890298 3.492208 5.149800 4.893815 1.788615 0.000000 1.3488801 0.3014913 0.2751844 -9.96724 -9.96271 -9.96017 -9.92909 -9.89953 -9.88907 -9.88695 -9.88071 -9.17653 -7.00265 -6.98793 -6.98784 -1.03599 -0.95521 -0.94318 -0.80703 -0.74954 -0.71326 -0.65294 -0.64004 -0.63274 -0.61036 -0.56781 -0.50298 -0.49880 -0.47319 -0.45354 -0.43732 -0.43120 -0.41936 -0.40646 -0.39526 -0.39134 -0.38638 -0.37958 -0.36298 -0.35992 -0.35717 -0.34575 -0.33165 -0.32687 -0.31948 -0.30759 -0.30178 -0.29599 -0.26679 -0.25968 -0.25494 -0.25117 -0.23784 -0.20539 -0.04514 0.00088 0.05961 0.06037 0.07671 0.08848 0.09399 0.10327 0.10633 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3.505118 4.764282 2.780158 1.104291 5.773409 3.304518 6.714389 7.669044 3.801846 3.729197 4.728359 3.188643 3.770929 2.530524 0.000000 7.380039 3.456467 5.220085 6.985117 2.191374 2.829661 4.289611 2.777859 1.105303 5.001548 4.094184 6.472016 7.422639 2.610930 3.115090 4.647997 2.610751 3.812779 3.076560 1.790650 0.000000 6.146111 2.852769 4.714668 6.534053 2.211928 2.772278 4.203629 3.512256 1.104966 5.350402 2.837461 5.873248 6.578799 3.101017 2.489094 4.466206 3.830650 4.370159 3.776891 1.793848 1.783539 0.000000 5.713007 4.892143 2.763159 2.722267 4.521725 3.543462 2.186968 4.444616 5.902517 1.102846 5.586683 2.961569 4.304762 3.697018 4.211061 2.500343 4.542007 3.747505 5.446368 6.682729 6.048686 6.299324 0.000000 5.933863 4.991747 2.712616 3.922401 4.169566 2.861664 2.183055 4.332492 5.224757 1.104925 5.599852 3.571913 4.657612 2.552952 3.422518 3.105204 4.128161 4.053840 5.433195 6.173408 5.123487 5.525559 1.799825 0.000000 6.640583 4.318077 3.442662 4.085578 3.536008 2.845407 2.168649 3.104537 4.785309 1.104987 5.330440 4.162417 5.556651 2.677838 3.818683 2.568886 2.917868 2.597079 4.132997 5.515166 4.732157 5.403663 1.788006 1.788892 0.000000 3.305219 2.150860 2.865361 4.087764 2.849992 2.768784 3.060696 4.190280 3.504016 4.590895 1.108385 3.451355 3.993487 3.817061 2.273206 2.925579 4.972129 4.316004 4.671563 4.034614 4.414091 3.137362 5.099506 5.044853 5.103383 0.000000 4.890002 2.146711 4.504768 5.768746 2.839262 3.495573 4.322937 4.172291 2.762584 5.794767 1.108471 5.228005 5.784874 4.372815 3.086018 4.142727 4.966999 4.645626 4.283056 2.893943 3.820146 2.279586 6.466502 6.242726 6.043450 1.808409 0.000000 4.330593 2.050038 4.328973 4.834160 3.407421 4.010091 4.209476 4.408050 4.007403 5.686387 1.101669 4.597917 5.226037 5.072649 3.831361 3.629604 5.410232 4.470500 4.497227 4.061550 5.082168 3.852612 6.083335 6.365972 5.990374 1.796391 1.798161 0.000000 2.432678 6.310638 3.320011 2.620569 6.736375 5.712355 4.626436 7.551619 7.858860 5.167339 5.846427 2.161489 1.096714 6.409023 5.409994 4.681875 8.093946 7.053305 8.373175 8.620224 8.436670 7.612194 4.748072 5.369649 6.201539 4.892909 6.682267 5.914948 0.000000 2.429608 5.998167 2.557063 3.265723 6.087545 4.823095 4.056932 7.075074 6.997806 4.610551 5.498527 2.182736 1.098349 5.344705 4.330776 4.514223 7.453894 6.793574 7.988411 7.897167 7.430747 6.637617 4.517989 4.493418 5.699495 4.422606 6.148469 5.884464 1.826878 0.000000 0.9577567 0.3921240 0.3173692 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= 167 167 167 167 167 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 6786 NPrTT= 33219 LenC2= 6288 LenP2D= 20670. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 3.20D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 171 171 171 171 171 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1037.71395717767 -1037.72760311145 -0.013645933788 -1037.91978836871 -0.192185257258 -1037.26488306016 0.654905308557 -1037.97145399905 -0.706570938890 -1038.03889384184 -0.067439842791 -1038.04021747185 -0.001323630012 -1038.04029314734 -0.000075675492 -1038.04030575631 -0.000012608968 -1038.04026991657 0.000035839737 -1038.04027008958 -0.000000173003 -1038.04027008735 0.000000002229 -1038.04027033206 -0.000000244709 -1038.04027035898 -0.000000026929 -1038.04027035966 -0.000000000678 -1038.04027035969 -0.000000000031 -1038.04027035971 -0.000000000020 -1038.04027036 17 1.034757855391e+03 -4.377083841928e+03 1.337726800023e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 939524096 MDV= 828729790 LenX= 828729790 LenY= 828699765 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.35955418e+00 -1.21265462e-01 -1.20783428e+00 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 17 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.037251226 0.016416663 0.010374893 -0.001604586 -0.001047495 0.017129197 0.003480241 0.007157758 -0.015869651 -0.028237009 -0.021489668 0.059184154 0.006649807 -0.009276076 -0.002062045 0.008133645 0.000834693 -0.004666164 -0.000586401 0.002179868 -0.001306250 0.002672546 -0.004300029 0.001483221 0.005954945 0.000949072 0.000739253 -0.007901631 -0.009254011 0.007436471 -0.001798560 0.001353926 0.009476932 0.023131073 0.015337509 -0.044341426 0.019555857 -0.002163754 -0.022692393 0.000490022 -0.001963238 0.002060360 -0.000313956 -0.001368056 0.005018492 0.003379059 -0.004525775 -0.005638690 0.002625095 -0.006196334 -0.005022747 -0.004616703 -0.000428230 0.000746826 0.003379350 0.002966153 0.001016805 0.002869082 0.000466196 0.004349348 0.001958732 -0.005503561 -0.003628375 -0.003241898 0.004480225 -0.005455430 -0.000648244 0.000075743 0.001485023 0.002096086 0.000612683 -0.006690232 0.004792028 -0.001748242 0.002177990 -0.006641226 0.004348543 -0.006937241 0.003875692 0.008982227 -0.005353643 -0.002671380 0.007697539 -0.001996234 0.001868819 0.001453969 0.005522411 -0.001399262 -0.006048298 0.003459145 0.059184154 0.011639892 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1038.05706676044 -1038.05708257112 -0.000015810679 -1038.05708212925 0.000000441870 -1038.05708268409 -0.000000554840 -1038.05708269993 -0.000000015836 -1038.05708270387 -0.000000003945 -1038.05708270431 -0.000000000442 -1038.05708270431 0.000000000004 -1038.05708270430 0.000000000011 -1038.05708270 9 1.033959004452e+03 -4.379222879775e+03 1.339359074023e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 939524096 MDV= 828729790 LenX= 828729790 LenY= 828699765 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.703108 -18.813380 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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 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74384 1.22402 0.97416 1.01219 1.08656 0.92678 1.80110 1.78264 1.80323 0.22786 0.22945 0.22765 0.89781 0.66130 0.92535 0.94372 0.59116 0.98011 1.13241 0.85936 0.94390 0.92395 1.27725 0.99846 1.12727 0.43481 0.20474 0.39384 1.13243 0.85924 0.95291 0.90410 1.02030 1.19628 1.19075 0.19855 0.42001 0.40390 1.13256 0.85913 0.97874 0.85937 1.24292 1.08497 1.04085 0.42008 0.36407 0.24920 1.17457 0.81398 0.74851 0.45014 0.85267 0.79582 0.82526 -0.00383 -0.02394 0.01468 1.17427 0.81413 0.72250 0.67268 0.86258 0.92506 0.88804 0.07105 0.23356 0.15140 1.17451 0.81400 0.75006 0.56237 0.77860 0.84156 0.90123 0.00597 0.00638 0.09837 1.17424 0.81424 0.72603 0.69723 0.92729 0.88574 0.90153 0.24375 0.16932 0.18623 1.17424 0.81427 0.72499 0.70197 0.88190 0.91442 0.91805 0.16799 0.21470 0.22557 1.17422 0.81429 0.72568 0.69951 0.93649 0.85636 0.92845 0.24547 0.12422 0.22816 1.17435 0.81434 0.74510 0.68338 0.93521 0.76350 0.93707 0.18333 0.09438 0.20468 1.17463 0.81408 0.81042 0.19466 0.81002 0.79363 0.84005 0.05733 0.08285 0.05825 1.17440 0.81405 0.72966 0.85677 0.93540 0.70850 0.96748 0.20517 0.06510 0.23014 0.51246 0.27038 0.50974 0.24741 0.50950 0.22559 0.50996 0.29383 0.51131 0.25456 0.50903 0.25746 0.50829 0.25793 0.50920 0.27564 0.51164 0.27220 0.50862 0.23820 0.50851 0.26812 0.50836 0.25991 0.51279 0.26192 0.51448 0.28125 0.51334 0.25102 0.50525 0.20814 0.50547 0.21250 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 28 29 30 Cl O O O C C C C C C C C C H H H H H H H H H H H H H H H H H -0.038929 -0.295984 -0.278479 -0.231890 0.352141 -0.515262 0.066949 -0.725591 -0.738117 -0.732863 -0.535338 0.364068 -0.686677 0.217154 0.242846 0.264915 0.196203 0.234129 0.233508 0.233780 0.215158 0.216161 0.253182 0.223369 0.231730 0.225287 0.204270 0.235645 0.286605 0.282030 0.00000 6.41331524e-01 -5.50877852e-01 -1.07377933e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6301 -1.4002 -2.7293 3.4737 -82.3895 -85.9384 -89.6234 0.5719 3.5565 1.8814 3.5943 0.0453 -3.6396 0.5719 3.5565 1.8814 -3.7942 -81.9362 69.6889 19.9862 -28.2563 -2.6144 -5.6740 -29.4621 32.7097 -6.9361 -2669.3098 -1372.6941 -557.9289 233.0633 -200.0239 300.2291 137.8451 -274.7201 113.0578 -728.8483 -548.4864 -330.3836 46.1716 -118.0494 81.7571 0 -1038.0570827 3.229E-9 2.647E-5 2.6722798,0.0337088,-2.7059886,0.4252042,2.6442046,1.3987686 C01 [X(C9H17Cl1O3)] 0.6413315 -0.5508779 -1.0737793 @ 0.000000431 0.000005734 -0.000020046 -0.000028809 0.000048877 0.000011782 -0.000083587 0.000048302 0.000018731 0.000008276 0.000013462 -0.000003751 0.000043624 -0.000022530 -0.000046825 0.000018771 0.000022878 0.000003162 0.000037243 -0.000103482 0.000035617 0.000005189 -0.000013766 0.000015730 -0.000047255 -0.000002000 0.000021610 -0.000011290 0.000019819 0.000005760 0.000014153 -0.000018283 0.000005920 0.000102309 -0.000063938 -0.000024272 -0.000075701 0.000049072 -0.000005893 -0.000009934 -0.000004523 0.000005384 0.000002006 -0.000012178 -0.000002871 -0.000006216 0.000019079 -0.000002338 -0.000010311 0.000004542 0.000010848 -0.000002247 0.000002864 0.000005219 -0.000005410 0.000009938 -0.000002265 0.000009399 -0.000001954 -0.000001402 -0.000001074 -0.000009493 0.000005956 0.000001733 0.000005040 -0.000005080 -0.000001385 0.000001189 0.000001137 0.000005577 -0.000003191 0.000005964 -0.000001272 0.000000932 0.000000107 0.000006903 0.000001164 -0.000001336 0.000007076 -0.000001563 -0.000000046 -0.000005428 0.000006591 -0.000002481 0.000022427 -0.000006675 -0.000016312 0.000004804 0.000004091 -0.000018011 191.54749999999996 AuxInfo=1/0/N:10,8,9,11,6,13,7,12,5,1,4,2,3/E:(2,3)/CRV:8.3,11.1/rA:30ClOOO1CCCCCCCC3CHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s3s6;s5;s5;s7;s2;s3s4;s1s12;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000244617 EM64L-G09RevD.01 24-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C9H17ClO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 191.54749999999996 0 1 AuxInfo=1/0/N:10,8,9,11,6,13,7,12,5,1,4,2,3/E:(2,3)/CRV:8.3,11.1/rA:30ClOOO1CCCCCCCC3CHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s3s6;s5;s5;s7;s2;s3s4;s1s12;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8162.inp" -scrdir="/scratch/" chk=000244617-Freq.chk nprocshared=4 mem=7GB #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 000244617 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 35 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000241 0.000076 0.107817 0.030654 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.531243e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 967.8476917406 172 392 172 56 56 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 30 30 30 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 0 0 0 191.54749999999996 AuxInfo=1/0/N:10,8,9,11,6,13,7,12,5,1,4,2,3/E:(2,3)/CRV:8.3,11.1/rA:30ClOOO1CCCCCCCC3CHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s3s6;s5;s5;s7;s2;s3s4;s1s12;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.235159 0.000000 3.277469 3.758497 0.000000 3.650292 4.617692 2.341271 0.000000 5.847475 1.490402 3.667788 5.022486 0.000000 5.084796 2.507445 2.431889 4.243932 1.559481 0.000000 4.574050 2.970108 1.520292 2.822282 2.598882 1.541789 0.000000 7.020040 2.367508 4.528940 5.436358 1.541105 2.569613 3.124468 0.000000 6.642363 2.503409 4.790881 6.426969 1.546079 2.543469 3.940822 2.535699 0.000000 5.701970 4.282022 2.478521 3.260683 3.654793 2.594396 1.532861 3.660607 4.937515 0.000000 4.287301 1.467046 3.731101 4.734674 2.519078 3.049529 3.529553 3.756886 3.049607 5.030509 0.000000 2.797908 4.439483 1.384304 1.252584 4.700047 3.684364 2.480845 5.419205 5.939570 3.177533 4.312416 0.000000 1.890024 5.500441 2.385482 2.456173 5.822541 4.742810 3.808087 6.747011 6.866519 4.509896 5.007108 1.519560 0.000000 5.954786 3.448098 3.097105 4.980179 2.179138 1.106604 2.189821 2.806847 2.778511 2.613074 4.076476 4.411648 5.438023 0.000000 4.441674 2.827314 2.325819 4.441314 2.188631 1.105532 2.157675 3.515745 2.723863 3.350122 2.807596 3.618758 4.358092 1.772689 0.000000 4.592123 2.483183 2.109953 2.511464 2.610528 2.189522 1.105869 2.941196 4.112055 2.189545 3.185420 2.569128 3.999687 3.017927 2.816449 0.000000 7.691965 3.361221 4.927217 6.015421 2.193048 2.822760 3.488905 1.105038 2.821711 3.655764 4.654802 5.937516 7.260753 2.608102 3.814391 3.588949 0.000000 6.811697 2.577365 4.262581 4.728631 2.191462 2.843119 2.806483 1.103589 3.501300 3.177528 3.987059 4.932440 6.363627 3.204673 3.854616 2.377139 1.797794 0.000000 7.686147 2.606637 5.471139 6.234603 2.177272 3.522371 4.126025 1.103379 2.745453 4.728601 3.997263 6.285987 7.590972 3.805008 4.344867 3.777913 1.795435 1.780631 0.000000 7.307351 2.703611 5.672495 7.087604 2.184363 3.505118 4.764282 2.780157 1.104292 5.773409 3.304518 6.714389 7.669044 3.801846 3.729197 4.728359 3.188642 3.770929 2.530524 0.000000 7.380039 3.456468 5.220085 6.985117 2.191374 2.829661 4.289611 2.777859 1.105303 5.001548 4.094184 6.472017 7.422639 2.610930 3.115090 4.647997 2.610751 3.812779 3.076560 1.790650 0.000000 6.146110 2.852769 4.714667 6.534053 2.211928 2.772279 4.203628 3.512256 1.104966 5.350402 2.837461 5.873247 6.578799 3.101017 2.489094 4.466206 3.830650 4.370159 3.776891 1.793848 1.783539 0.000000 5.713007 4.892144 2.763159 2.722266 4.521725 3.543462 2.186968 4.444617 5.902517 1.102846 5.586683 2.961569 4.304762 3.697018 4.211062 2.500343 4.542007 3.747505 5.446368 6.682729 6.048686 6.299324 0.000000 5.933863 4.991748 2.712616 3.922401 4.169566 2.861664 2.183056 4.332493 5.224757 1.104925 5.599853 3.571912 4.657611 2.552952 3.422519 3.105204 4.128161 4.053840 5.433196 6.173408 5.123488 5.525559 1.799826 0.000000 6.640582 4.318078 3.442662 4.085577 3.536008 2.845407 2.168649 3.104538 4.785309 1.104987 5.330440 4.162416 5.556650 2.677838 3.818683 2.568886 2.917868 2.597079 4.132998 5.515166 4.732158 5.403663 1.788006 1.788893 0.000000 3.305219 2.150861 2.865361 4.087764 2.849992 2.768784 3.060696 4.190280 3.504016 4.590895 1.108385 3.451356 3.993487 3.817061 2.273205 2.925579 4.972129 4.316004 4.671562 4.034614 4.414090 3.137361 5.099506 5.044853 5.103383 0.000000 4.890001 2.146711 4.504768 5.768746 2.839262 3.495573 4.322936 4.172291 2.762584 5.794767 1.108470 5.228004 5.784874 4.372814 3.086017 4.142727 4.966998 4.645626 4.283056 2.893944 3.820145 2.279585 6.466502 6.242725 6.043449 1.808408 0.000000 4.330593 2.050038 4.328973 4.834160 3.407422 4.010092 4.209476 4.408050 4.007403 5.686388 1.101669 4.597918 5.226038 5.072650 3.831361 3.629604 5.410233 4.470501 4.497227 4.061550 5.082168 3.852612 6.083336 6.365973 5.990374 1.796392 1.798161 0.000000 2.432678 6.310638 3.320012 2.620570 6.736375 5.712355 4.626436 7.551620 7.858860 5.167340 5.846427 2.161490 1.096714 6.409023 5.409995 4.681875 8.093946 7.053305 8.373175 8.620225 8.436671 7.612194 4.748073 5.369649 6.201539 4.892909 6.682267 5.914948 0.000000 2.429609 5.998167 2.557064 3.265724 6.087545 4.823095 4.056932 7.075075 6.997805 4.610550 5.498528 2.182736 1.098349 5.344705 4.330777 4.514222 7.453893 6.793574 7.988411 7.897167 7.430747 6.637617 4.517988 4.493417 5.699494 4.422606 6.148469 5.884465 1.826879 0.000000 C9H17ClO3 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 0 0 0 191.54749999999996 AuxInfo=1/0/N:10,8,9,11,6,13,7,12,5,1,4,2,3/E:(2,3)/CRV:8.3,11.1/rA:30ClOOO1CCCCCCCC3CHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s3s6;s5;s5;s7;s2;s3s4;s1s12;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9577566 0.3921240 0.3173692 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= 6786 NPrTT= 33219 LenC2= 6288 LenP2D= 20670. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 3.20D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 171 171 171 171 171 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1037.72946985276 -1037.66632558042 0.063144272338 -1037.86637348447 -0.200047904048 -1037.45126030768 0.415113176787 -1038.02890857796 -0.577648270278 -1038.05437406853 -0.025465490567 -1038.05701760877 -0.002643540236 -1038.05714386907 -0.000126260305 -1038.05715145649 -0.000007587421 -1038.05701960292 0.000131853569 -1038.05701985003 -0.000000247111 -1038.05701986585 -0.000000015814 -1038.05702003999 -0.000000174142 -1038.05702012130 -0.000000081311 -1038.05702012266 -0.000000001362 -1038.05702012275 -0.000000000089 -1038.05702012278 -0.000000000033 -1038.05702012 17 1.033959254987e+03 -4.379223306134e+03 1.339359339284e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383367. IVT= 109714 IEndB= 109714 NGot= 939524096 MDV= 828729502 LenX= 828729502 LenY= 828699477 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= 14878 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113282463. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 6.98D-15 1.08D-09 XBig12= 1.23D+02 3.47D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 6.98D-15 1.08D-09 XBig12= 3.95D+01 8.45D-01. 90 vectors produced by pass 2 Test12= 6.98D-15 1.08D-09 XBig12= 2.38D-01 1.01D-01. 90 vectors produced by pass 3 Test12= 6.98D-15 1.08D-09 XBig12= 9.08D-05 1.12D-03. 46 vectors produced by pass 4 Test12= 6.98D-15 1.08D-09 XBig12= 6.58D-09 7.63D-06. 3 vectors produced by pass 5 Test12= 6.98D-15 1.08D-09 XBig12= 3.66D-13 1.21D-07. 2 vectors produced by pass 6 Test12= 6.98D-15 1.08D-09 XBig12= 1.56D-16 1.49D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 411 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 128.865 -4.719 122.145 4.723 1.708 95.998 177.509 -8.569 196.058 11.709 12.390 183.810 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1440.900S 2018-01-24T08:15:01.000+01:00 -100.70307 -18.81337 -18.77281 -18.75451 -10.04292 -9.97492 -9.96513 -9.96290 -9.92656 -9.90233 -9.89534 -9.88953 -9.88521 -9.18142 -7.00789 -6.99340 -6.99290 -1.01635 -0.94053 -0.92060 -0.78486 -0.74349 -0.70657 -0.65941 -0.63429 -0.62790 -0.60456 -0.57097 -0.50467 -0.49465 -0.46336 -0.43698 -0.43328 -0.42176 -0.41400 -0.40625 -0.39520 -0.38611 -0.38117 -0.37538 -0.35737 -0.35455 -0.35384 -0.34322 -0.33137 -0.32445 -0.32071 -0.30492 -0.30168 -0.29551 -0.27278 -0.26838 -0.25985 -0.24913 -0.23493 -0.20168 -0.09050 -0.00282 0.03910 0.05322 0.07937 0.08837 0.09835 0.10292 0.11021 0.11333 0.11742 0.12694 0.13342 0.13605 0.14044 0.14882 0.15518 0.15905 0.16754 0.17039 0.17376 0.18763 0.19509 0.20196 0.20461 0.20789 0.21708 0.23481 0.24117 0.25351 0.25708 0.26624 0.26890 0.27781 0.29430 0.30968 0.31613 0.32485 0.32777 0.34459 0.35348 0.36356 0.37535 0.37819 0.39710 0.40540 0.41530 0.42673 0.45106 0.45880 0.47724 0.48823 0.49470 0.50485 0.53637 0.54410 0.60644 0.61980 0.64172 0.65495 0.69008 0.70311 0.73987 0.75392 0.76021 0.80251 0.82978 0.86116 0.86284 0.89039 0.90600 0.92948 0.93699 0.95942 0.97762 1.01624 1.02385 1.03981 1.04531 1.06528 1.08317 1.09037 1.09975 1.10777 1.11775 1.13565 1.15727 1.16506 1.17330 1.18338 1.21285 1.26861 1.27128 1.33026 1.34216 1.39180 1.63424 1.72094 1.73198 5.89111 5.90535 5.90917 8.64394 22.35237 22.44870 22.52414 22.55694 22.56784 22.63146 22.64451 22.64664 22.66863 41.51012 41.51359 41.55298 217.51455 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 28 29 30 Cl O O O C C C C C C C C C H H H H H H H H H H H H H H H H H -0.038937 -0.296010 -0.278488 -0.231911 0.352375 -0.515555 0.066747 -0.725640 -0.738076 -0.732945 -0.535341 0.364249 -0.686757 0.217212 0.242923 0.264981 0.196231 0.234147 0.233528 0.233762 0.215174 0.216143 0.253206 0.223405 0.231762 0.225284 0.204260 0.235636 0.286608 0.282025 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl O O O C C C C C C C C C -0.038937 -0.296010 -0.278488 -0.231911 0.352375 -0.055420 0.331728 -0.061733 -0.072997 -0.024573 0.129839 0.364249 -0.118123 0.00000 -5.11596113e-01 3.35667291e-01 -1.22197436e+00 1.28865346e+02 -4.71870714e+00 1.22145013e+02 4.72280880e+00 1.70826646e+00 9.59978393e+01 -13.7755 -8.5466 -0.0008 0.0011 0.0017 2.9461 18.9573 31.1583 53.0959 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 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|A|A|A|A|A|A|A|A|A 18.3878 31.0147 52.9252 55.7522 77.5502 115.6766 139.9464 159.2129 181.8991 192.8269 211.7669 234.1977 244.6528 261.0774 281.3656 300.1067 337.7066 367.0204 403.9784 433.1771 449.5295 478.1447 518.9116 558.7557 651.7987 698.8953 738.3173 771.0020 833.5565 864.9585 882.6581 920.4594 921.7718 925.4220 965.5835 987.8394 1013.5246 1030.0212 1073.3113 1105.2329 1116.7145 1144.0823 1147.8720 1174.5465 1189.7320 1220.1029 1238.7947 1261.8114 1268.8179 1298.2638 1347.7259 1358.9023 1368.0125 1386.8091 1390.6410 1431.2988 1434.0037 1443.9825 1457.7677 1462.8687 1465.6990 1472.0517 1478.8204 1480.9502 1484.5938 1491.7448 1629.9894 2950.3132 2982.8661 2989.9723 2991.1871 2997.8822 3033.0411 3033.5637 3054.2187 3077.3296 3082.9138 3085.7791 3087.4167 3091.8818 3097.4418 3100.3913 3101.9931 3180.2419 4.4164 5.2677 4.2929 5.1143 5.2068 2.0255 2.8193 1.1028 5.5943 2.9678 1.1126 2.0517 1.1092 1.5693 3.2287 2.9003 2.3774 2.7740 2.1046 2.9508 3.1493 2.8560 3.4952 5.8736 5.3927 4.1000 6.2400 3.8001 2.5519 1.7454 2.7374 1.4559 4.3180 1.8569 1.5915 1.4966 4.9566 1.7407 1.6316 1.3918 1.2619 1.8484 1.5353 2.2863 1.9377 2.0481 2.4582 1.2342 1.8348 1.5472 1.5897 1.2789 1.2244 1.2276 1.2275 1.1050 1.1203 1.0616 1.0632 1.0547 1.0546 1.0654 1.0525 1.0471 1.0542 1.0543 10.4402 1.0329 1.0355 1.0360 1.0382 1.0580 1.0957 1.0922 1.1011 1.0986 1.0566 1.0987 1.1000 1.0994 1.0992 1.0985 1.1005 1.1118 0.0009 0.0030 0.0071 0.0094 0.0184 0.0160 0.0325 0.0165 0.1091 0.0650 0.0294 0.0663 0.0391 0.0630 0.1506 0.1539 0.1597 0.2202 0.2024 0.3262 0.3750 0.3847 0.5545 1.0804 1.3498 1.1799 2.0041 1.3309 1.0447 0.7694 1.2565 0.7268 2.1616 0.9370 0.8742 0.8604 2.9998 1.0881 1.1074 1.0017 0.9272 1.4255 1.1919 1.8584 1.6160 1.7964 2.2226 1.1577 1.7404 1.5365 1.7012 1.3914 1.3501 1.3911 1.3986 1.3337 1.3573 1.3042 1.3312 1.3298 1.3349 1.3602 1.3561 1.3531 1.3689 1.3823 16.3430 5.2971 5.4282 5.4567 5.4727 5.6025 5.9389 5.9220 6.0517 6.1297 5.9165 6.1640 6.1780 6.1923 6.2134 6.2212 6.2391 6.6252 0.9369 0.6998 1.0933 0.9448 0.5737 6.2933 3.8989 0.7934 2.7006 7.7256 1.7827 0.5283 0.5407 1.4934 5.1524 4.5987 1.8417 1.2740 0.6809 16.2492 3.4318 2.3958 0.4110 15.5306 25.3942 9.4332 2.9539 6.3932 6.3233 1.5397 6.2929 0.2613 47.6860 21.9224 0.4999 3.5220 72.0166 20.8078 2.6527 127.6605 0.3984 33.1144 12.0421 79.2985 6.6328 64.2055 158.5760 16.0799 19.9166 8.9641 9.4901 15.3904 20.2978 24.8471 23.3290 16.3801 6.1482 2.5819 15.3756 3.1584 4.3650 8.8931 3.7509 7.3521 10.2752 22.8888 186.2421 48.4255 18.9345 12.0266 18.9897 20.0109 38.0414 21.1430 12.4471 32.3614 7.7653 23.7951 18.7190 38.6231 39.6268 23.8826 16.8985 2.3864 17 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 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