Gaussian 09 GINC-KIMIK2073 CBGUSER 000223500 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 219.60219999999993 0 1 AuxInfo=1/0/N:13,10,9,8,11,12,14,15,3,7,5,4,16,6,1,2/E:(5,6)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3/rA:29ClOCC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s6;s4;s7;s8s9;s5;s5;s7;s11;s12;s1s14s15;s3;s3;s8;s9;s10;s11;s12;s13;s13;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4381.inp" -scrdir="/scratch/" chk=000223500.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000223500 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 35 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 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 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 R30 1 2 2 3 3 3 3 4 4 5 5 6 7 7 8 8 9 9 10 11 11 12 12 13 13 13 14 14 15 15 16 6 29 4 5 17 18 6 8 11 12 7 9 13 10 19 10 20 21 14 22 15 23 24 25 26 16 27 16 28 1.7291 1.3824 0.9874 1.503 1.5062 1.1096 1.1168 1.4112 1.3989 1.4025 1.406 1.4096 1.4015 1.493 1.3982 1.0894 1.3969 1.0893 1.0884 1.3985 1.0886 1.3949 1.0935 1.0996 1.0991 1.0999 1.3951 1.0891 1.3977 1.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 4 4 4 5 5 17 3 3 6 3 3 11 2 2 4 6 6 9 4 4 10 7 7 10 8 8 9 5 5 14 5 5 15 7 7 7 24 24 25 11 11 16 12 12 16 1 1 14 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 29 5 17 18 17 18 18 6 8 8 11 12 12 4 7 7 9 13 13 10 19 19 10 20 20 9 21 21 14 22 22 15 23 23 24 25 26 25 26 26 16 27 27 16 28 28 14 15 15 111.8113 111.124 110.2169 109.6539 111.2624 109.3619 105.0379 120.5804 121.365 118.0544 120.6513 119.5012 119.847 114.8906 122.7956 122.3136 117.8194 121.1686 121.0117 120.565 119.5704 119.8641 120.7492 119.603 119.6476 120.4955 119.7225 119.7819 120.2965 120.2539 119.4495 120.4204 119.2373 120.341 111.5935 111.7755 112.0185 108.5592 106.2811 106.3029 118.7024 120.6318 120.6658 118.6071 120.7932 120.5997 118.9672 118.9068 122.1261 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 29 29 5 5 17 17 18 18 4 4 17 17 18 18 3 3 8 8 3 3 6 6 3 3 12 12 3 3 11 11 2 2 4 4 6 6 13 13 6 6 6 9 9 9 4 4 19 19 7 7 20 20 5 5 22 22 5 5 23 23 11 11 27 27 12 12 28 28 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 6 6 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 8 8 8 8 11 11 11 11 12 12 12 12 7 7 7 7 9 9 9 9 13 13 13 13 13 13 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 4 7 6 8 6 8 6 8 11 12 11 12 11 12 2 7 2 7 10 19 10 19 14 22 14 22 15 23 15 23 9 13 9 13 10 20 10 20 24 25 26 24 25 26 9 21 9 21 8 21 8 21 16 27 16 27 16 28 16 28 1 15 1 15 1 14 1 14 175.7789 -4.3917 93.8228 -86.0334 -142.3586 37.7852 -27.2004 152.9434 109.4582 -70.7818 -13.7628 165.9973 -129.3472 50.4128 -0.6942 179.4755 179.1666 -0.6637 -179.6396 0.6196 0.5007 -179.2401 179.5139 -0.5765 -0.2453 179.6643 -179.566 0.8364 0.196 -179.4016 -179.4127 0.3799 0.4042 -179.8033 0.0216 179.8792 -179.7713 0.0863 -61.5098 60.2744 179.4584 118.2761 -119.9397 -0.7556 -0.0986 -179.9846 179.6414 -0.2445 -0.1715 179.7144 179.9709 -0.1432 0.1061 -179.9494 -179.8042 0.1403 -0.0089 -179.9726 179.5843 -0.3795 -179.9312 0.0856 0.1243 -179.859 179.8828 -0.134 -0.1534 179.8299 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 157 174 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 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 40277 LenC2= 7203 LenP2D= 23923. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 5.29D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00074 0.00328 0.00859 0.01174 0.01486 0.01526 0.01554 0.01978 0.02045 0.02058 0.02077 0.02089 0.02097 0.02109 0.02111 0.02123 0.02128 0.02134 0.02136 0.02143 0.02151 0.02830 0.05165 0.06704 0.07025 0.07270 0.10142 0.13370 0.14969 0.15883 0.15998 0.16000 0.16000 0.16001 0.16015 0.16024 0.16071 0.16124 0.16344 0.17453 0.21856 0.22001 0.22093 0.23431 0.23643 0.24902 0.24913 0.24997 0.25063 0.25713 0.27012 0.28950 0.31874 0.32010 0.32695 0.32902 0.33324 0.33708 0.33757 0.33914 0.34573 0.34884 0.34911 0.34913 0.34974 0.35063 0.35286 0.41263 0.41594 0.41746 0.42256 0.45158 0.45198 0.45425 0.45614 0.46013 0.46249 0.46913 0.49351 0.51474 0.53493 RFO step: Lambda=-5.23214326D-09. 1 2 0.00054000 0.00000015 0.00000010 0.00000001 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 R30 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 3.45692 2.67735 1.86912 2.88613 2.89183 2.08887 2.08804 2.67990 2.67390 2.67751 2.68362 2.68850 2.67320 2.87120 2.66776 2.07234 2.66968 2.07201 2.06912 2.67415 2.07245 2.66778 2.06973 2.09535 2.09738 2.08316 2.65711 2.06727 2.66212 2.06747 1.93100 1.98097 1.90027 1.89589 1.90290 1.90494 1.87607 2.11262 2.11583 2.05472 2.11112 2.10466 2.06741 2.03332 2.11292 2.13693 2.05762 2.10291 2.12265 2.11670 2.07223 2.09426 2.11183 2.07651 2.09484 2.08856 2.09831 2.09631 2.11770 2.08954 2.07594 2.11366 2.07980 2.08972 1.95779 1.96216 1.93031 1.88193 1.86641 1.85992 2.06868 2.11067 2.10384 2.07303 2.10956 2.10059 2.07927 2.07802 2.12590 3.02600 -0.12183 1.64829 -1.48750 -2.51206 0.63533 -0.47400 2.67340 1.99150 -1.15150 -0.12986 3.01032 -2.17446 0.96572 -0.00654 3.14139 3.12945 -0.00581 3.13862 -0.00270 0.00264 -3.13868 -3.14023 0.00423 0.00274 -3.13598 3.14102 -0.00652 -0.00195 3.13370 -3.13032 0.00596 0.00466 3.14093 -0.00028 3.13968 -3.13649 0.00347 -1.07311 1.05134 3.12804 2.06296 -2.09577 -0.01907 0.00151 3.14083 -3.14037 -0.00104 -0.00272 3.14114 3.14052 0.00120 -0.00096 -3.14033 3.13778 -0.00159 -0.00059 3.13855 -3.13620 0.00294 -3.14022 -0.00170 -0.00084 3.13768 3.14099 0.00247 0.00184 -3.13669 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 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 0.00007 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00004 -0.00001 0.00003 0.00000 0.00001 -0.00002 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 0.00002 -0.00005 0.00003 0.00004 0.00005 0.00004 -0.00011 0.00003 -0.00002 -0.00001 0.00001 -0.00004 0.00003 -0.00005 0.00003 0.00002 -0.00002 0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00004 -0.00004 0.00002 0.00002 -0.00003 -0.00002 -0.00002 0.00004 -0.00001 -0.00002 0.00002 0.00003 -0.00001 0.00002 0.00002 -0.00006 0.00001 -0.00003 0.00002 0.00000 -0.00004 0.00003 0.00001 -0.00003 -0.00003 0.00006 0.00080 0.00089 0.00054 0.00060 0.00059 0.00064 0.00049 0.00055 0.00032 0.00034 0.00028 0.00031 0.00037 0.00039 0.00009 0.00000 0.00003 -0.00006 -0.00004 -0.00001 0.00002 0.00004 0.00003 0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00003 -0.00001 0.00006 0.00008 -0.00003 -0.00001 -0.00005 -0.00003 -0.00005 -0.00001 0.00000 -0.00003 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00003 -0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00004 0.00000 -0.00003 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00003 0.00005 0.00000 -0.00001 -0.00002 -0.00004 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00038 0.00045 -0.00015 -0.00015 -0.00014 -0.00014 -0.00014 -0.00013 0.00009 0.00008 0.00007 0.00005 0.00009 0.00008 0.00003 -0.00004 0.00003 -0.00004 -0.00003 0.00002 -0.00002 0.00002 -0.00003 -0.00003 -0.00002 -0.00001 0.00004 0.00002 0.00002 0.00001 -0.00004 -0.00003 0.00003 0.00004 0.00004 -0.00003 0.00003 -0.00003 -0.00002 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 0.00009 0.00003 0.00005 -0.00002 -0.00010 -0.00004 -0.00003 0.00003 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00009 -0.00005 -0.00001 -0.00003 0.00001 0.00002 0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00005 0.00000 0.00003 0.00004 0.00003 0.00000 -0.00010 0.00002 -0.00002 0.00000 0.00001 -0.00004 0.00004 -0.00003 0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00003 -0.00001 -0.00002 0.00004 0.00006 -0.00001 0.00002 -0.00001 -0.00008 0.00001 -0.00002 0.00002 0.00000 -0.00003 0.00003 0.00000 -0.00003 -0.00003 0.00005 0.00119 0.00134 0.00038 0.00045 0.00044 0.00050 0.00036 0.00042 0.00041 0.00042 0.00035 0.00036 0.00046 0.00047 0.00012 -0.00004 0.00006 -0.00010 -0.00007 0.00001 -0.00001 0.00007 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00002 0.00001 -0.00007 -0.00005 0.00010 0.00011 0.00001 -0.00004 -0.00001 -0.00006 -0.00007 -0.00004 -0.00002 -0.00005 -0.00002 0.00000 0.00011 0.00004 0.00003 -0.00003 -0.00011 -0.00004 -0.00006 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00001 0.00003 0.00000 0.00001 -0.00002 3.45701 2.67730 1.86911 2.88610 2.89184 2.08889 2.08805 2.67992 2.67390 2.67751 2.68363 2.68849 2.67323 2.87118 2.66777 2.07233 2.66967 2.07201 2.06912 2.67418 2.07244 2.66779 2.06974 2.09538 2.09737 2.08316 2.65710 2.06726 2.66212 2.06746 1.93105 1.98097 1.90030 1.89593 1.90293 1.90494 1.87597 2.11264 2.11580 2.05473 2.11112 2.10461 2.06745 2.03328 2.11296 2.13693 2.05761 2.10292 2.12265 2.11669 2.07225 2.09425 2.11184 2.07652 2.09482 2.08857 2.09832 2.09630 2.11767 2.08953 2.07598 2.11365 2.07977 2.08975 1.95785 1.96215 1.93033 1.88192 1.86633 1.85994 2.06865 2.11069 2.10383 2.07300 2.10960 2.10059 2.07924 2.07799 2.12595 3.02719 -0.12049 1.64868 -1.48705 -2.51162 0.63583 -0.47364 2.67382 1.99191 -1.15109 -0.12951 3.01068 -2.17400 0.96619 -0.00642 3.14135 3.12951 -0.00590 3.13855 -0.00270 0.00263 -3.13862 -3.14024 0.00422 0.00273 -3.13601 3.14103 -0.00652 -0.00193 3.13371 -3.13038 0.00591 0.00475 3.14105 -0.00027 3.13964 -3.13650 0.00341 -1.07318 1.05130 3.12802 2.06291 -2.09579 -0.01907 0.00161 3.14087 -3.14033 -0.00107 -0.00283 3.14110 3.14046 0.00120 -0.00096 -3.14034 3.13779 -0.00158 -0.00060 3.13856 -3.13621 0.00295 -3.14024 -0.00169 -0.00086 3.13769 3.14101 0.00247 0.00184 -3.13671 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000004 0.001739 0.000540 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.351613e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 2 3 3 3 3 4 4 5 5 6 7 7 8 8 9 9 10 11 11 12 12 13 13 13 14 14 15 15 16 6 29 4 5 17 18 6 8 11 12 7 9 13 10 19 10 20 21 14 22 15 23 24 25 26 16 27 16 28 1.8293 1.4168 0.9891 1.5273 1.5303 1.1054 1.1049 1.4181 1.415 1.4169 1.4201 1.4227 1.4146 1.5194 1.4117 1.0966 1.4127 1.0965 1.0949 1.4151 1.0967 1.4117 1.0953 1.1088 1.1099 1.1024 1.4061 1.0939 1.4087 1.0941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 6 4 4 4 5 5 17 3 3 6 3 3 11 2 2 4 6 6 9 4 4 10 7 7 10 8 8 9 5 5 14 5 5 15 7 7 7 24 24 25 11 11 16 12 12 16 1 1 14 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 29 5 17 18 17 18 18 6 8 8 11 12 12 4 7 7 9 13 13 10 19 19 10 20 20 9 21 21 14 22 22 15 23 23 24 25 26 25 26 26 16 27 27 16 28 28 14 15 15 110.6382 113.501 108.8776 108.6267 109.0281 109.1452 107.491 121.0444 121.2279 117.7269 120.9582 120.588 118.4537 116.5005 121.0616 122.4369 117.8927 120.4879 121.6187 121.2777 118.73 119.9922 120.9992 118.9754 120.0254 119.6658 120.2244 120.1097 121.3351 119.7218 118.9429 121.1036 119.1636 119.7319 112.173 112.4235 110.5989 107.8266 106.9376 106.5658 118.5265 120.9325 120.5409 118.776 120.869 120.3548 119.1333 119.0617 121.8048 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D62 D63 D64 D65 D66 D67 29 29 5 5 17 17 18 18 4 4 17 17 18 18 3 3 8 8 3 3 6 6 3 3 12 12 3 3 11 11 2 2 4 4 6 6 13 13 6 6 6 9 9 9 4 4 19 19 7 7 20 20 5 5 22 22 5 5 23 23 11 11 27 27 12 12 28 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 6 6 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 8 8 8 8 11 11 11 11 12 12 12 12 7 7 7 7 9 9 9 9 13 13 13 13 13 13 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 4 7 6 8 6 8 6 8 11 12 11 12 11 12 2 7 2 7 10 19 10 19 14 22 14 22 15 23 15 23 9 13 9 13 10 20 10 20 24 25 26 24 25 26 9 21 9 21 8 21 8 21 16 27 16 27 16 28 16 28 1 15 1 15 1 14 1 173.3771 -6.9805 94.4402 -85.2275 -143.9307 36.4016 -27.158 153.1743 114.1044 -65.9763 -7.4406 172.4787 -124.5873 55.332 -0.3746 179.9883 179.3044 -0.3326 179.8294 -0.1548 0.151 -179.8333 -179.922 0.2424 0.1571 -179.6786 179.967 -0.3737 -0.1117 179.5476 -179.354 0.3414 0.2668 179.9622 -0.0161 179.8905 -179.7078 0.1988 -61.4847 60.2372 179.2235 118.1991 -120.0789 -1.0927 0.0863 179.9562 -179.9297 -0.0597 -0.1557 179.9742 179.9386 0.0685 -0.0551 -179.9278 179.7818 -0.0908 -0.0338 179.8258 -179.6911 0.1684 -179.9215 -0.0975 -0.0483 179.7756 179.9654 0.1413 0.1052 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 219.60219999999993 AuxInfo=1/0/N:13,10,9,8,11,12,14,15,3,7,5,4,16,6,1,2/E:(5,6)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3/rA:29ClOCC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s6;s4;s7;s8s9;s5;s5;s7;s11;s12;s1s14s15;s3;s3;s8;s9;s10;s11;s12;s13;s13;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.164547 0.000000 6.011246 2.757992 0.000000 6.704236 2.354698 1.502991 0.000000 4.505107 3.440086 1.506235 2.481825 0.000000 7.279875 1.382395 2.531507 1.411184 3.363933 0.000000 8.224158 2.451292 3.841512 2.470832 4.607914 1.409583 0.000000 7.174664 3.635880 2.530702 1.398867 3.295936 2.409379 2.822948 0.000000 8.591887 3.698226 4.321278 2.818388 5.067331 2.407267 1.401477 2.426595 0.000000 8.112642 4.153970 3.814569 2.429175 4.533483 2.773885 2.432532 1.398175 1.396864 0.000000 3.992268 4.823656 2.527790 3.490275 1.402505 4.592346 5.735723 3.874204 5.947068 5.149747 0.000000 3.989462 3.213789 2.516224 3.137308 1.406013 3.484931 4.650909 4.121376 5.346790 5.127614 2.430372 0.000000 9.084700 2.933348 5.057976 3.837376 5.754168 2.528717 1.493006 4.315941 2.519779 3.804385 6.982156 5.519898 0.000000 2.696727 5.761687 3.812767 4.675837 2.429354 5.629095 6.705840 5.024577 6.925716 6.181131 1.398496 2.807794 7.859741 0.000000 2.698087 4.490551 3.803217 4.414757 2.430759 4.761051 5.797154 5.216256 6.412036 6.160098 2.810333 1.394865 6.584683 2.444124 0.000000 1.729054 5.600952 4.282212 5.025454 2.776054 5.673969 6.709435 5.574888 7.108356 6.605235 2.403335 2.401299 7.665041 1.395078 1.397719 0.000000 6.502698 3.720308 1.109591 2.154718 2.170736 3.368430 4.564203 2.716768 4.823373 4.076995 2.642883 3.433297 5.861694 4.033612 4.591660 4.802669 0.000000 6.458752 2.354726 1.116792 2.152977 2.152056 2.655426 4.045750 3.400772 4.804388 4.551723 3.300577 2.750169 5.030764 4.477566 4.084653 4.762987 1.766761 0.000000 7.037319 4.508142 2.739477 2.155894 3.342922 3.401425 3.912328 1.089446 3.411102 2.158416 3.523152 4.416401 5.405324 4.683290 5.389149 5.476924 2.553659 3.749873 0.000000 9.446680 4.598914 5.410488 3.907560 6.121924 3.399841 2.158431 3.409655 1.089255 2.154764 6.967732 6.334540 2.729107 7.891468 7.332548 8.034625 5.889870 5.873329 4.303978 0.000000 8.660245 5.242080 4.685147 3.411595 5.326255 3.862240 3.414992 2.156007 2.155463 1.088362 5.730589 6.002310 4.673903 6.703887 6.936467 7.230875 4.785698 5.503608 2.480272 2.476270 0.000000 4.850074 5.360211 2.742029 3.687966 2.165754 4.973062 6.072137 3.811046 6.113827 5.131046 1.088586 3.419238 7.422230 2.153553 3.898912 3.390438 2.404541 3.594040 3.195064 7.124657 5.581165 0.000000 4.861635 2.371812 2.705531 3.052365 2.162096 2.949557 4.084336 4.229338 5.014405 5.073937 3.416372 1.093543 4.735815 3.901229 2.163915 3.399792 3.768562 2.626634 4.761222 5.965086 6.051413 4.316660 0.000000 8.612079 2.952887 5.280003 4.204608 5.722974 2.868086 2.155593 4.827611 3.242647 4.444607 6.978271 5.225402 1.099610 7.697031 6.140498 7.311778 6.213490 5.215376 5.896362 3.478921 5.335903 7.563222 4.365107 0.000000 9.689893 2.943773 5.268229 4.199989 6.132232 2.862534 2.157470 4.832418 3.253844 4.455629 7.425199 5.935118 1.099127 8.384202 7.087832 8.214736 6.017847 5.031154 5.903817 3.494975 5.351362 7.828796 5.070910 1.785101 0.000000 9.869305 4.017450 5.965325 4.631320 6.657413 3.449203 2.161089 4.839830 2.633740 4.028134 7.811862 6.461322 1.099944 8.671187 7.467666 8.497961 6.703767 6.031402 5.907502 2.378865 4.703847 8.204080 5.731678 1.759884 1.759748 0.000000 2.846829 6.807993 4.692515 5.552284 3.419811 6.599939 7.636414 5.723933 7.732235 6.866038 2.166599 3.896889 8.843256 1.089135 3.428335 2.163878 4.725226 5.402994 5.214898 8.670289 7.261088 2.488665 4.990345 8.711704 9.391202 9.615000 0.000000 2.846842 4.828704 4.680063 5.161743 3.422408 5.255795 6.183686 6.020595 6.905509 6.833533 3.899414 2.165025 6.756404 3.427467 1.089132 2.165558 5.554617 4.822559 6.307156 7.755110 7.638545 4.987980 2.504856 6.149514 7.262509 7.623369 4.322323 0.000000 7.835113 0.987362 3.742826 3.210931 4.378615 1.974887 2.528279 4.376470 3.912614 4.651222 5.768525 3.980060 2.460428 6.637891 5.148380 6.354869 4.682674 3.279463 5.329018 4.647168 5.726722 6.337420 3.009581 2.357872 2.295832 3.554145 7.699645 5.315368 0.000000 1.0232176 0.2193318 0.2073605 -9.90964 -9.90799 -9.90679 -9.90676 -9.90591 -9.90333 -9.90046 -9.89816 -9.89760 -9.89722 -9.89463 -9.17747 -7.00266 -6.98940 -6.98889 -0.98677 -0.82039 -0.78725 -0.76810 -0.72595 -0.69529 -0.68385 -0.66617 -0.63481 -0.60693 -0.56273 -0.55481 -0.53932 -0.51659 -0.49220 -0.45773 -0.44161 -0.42988 -0.41454 -0.40844 -0.40057 -0.38834 -0.38159 -0.37921 -0.37131 -0.36266 -0.34897 -0.34610 -0.34289 -0.33089 -0.31434 -0.31084 -0.29942 -0.29742 -0.29129 -0.27761 -0.26206 -0.23088 -0.21885 -0.20335 -0.19322 -0.04025 -0.03663 -0.02603 -0.01904 0.02123 0.03293 0.09212 0.09646 0.10270 0.10441 0.11316 0.11809 0.13092 0.14056 0.14575 0.15000 0.15377 0.16146 0.16300 0.17252 0.17538 0.17850 0.18939 0.20743 0.21169 0.22362 0.23425 0.23880 0.24544 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48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 0.74381 1.22406 0.97419 1.01020 1.08480 0.92496 1.78846 1.80292 1.79776 0.22808 0.22707 0.22783 0.74610 0.92829 0.85902 0.64667 0.94844 0.86357 1.13225 0.85948 0.94272 0.89824 1.20982 1.00811 1.25800 0.43553 0.22129 0.47911 1.17417 0.81414 0.71477 0.76781 0.86934 0.94996 0.89523 0.07626 0.29787 0.17242 1.17433 0.81391 0.75525 0.35637 0.85964 0.91077 0.84202 -0.01288 -0.15241 0.05665 1.17439 0.81395 0.75935 0.35970 0.87809 0.90799 0.80680 -0.07512 -0.22161 0.07900 1.17437 0.81378 0.76617 0.37826 0.90312 0.81301 0.84350 0.12096 0.07675 0.13615 1.17428 0.81398 0.74879 0.35082 0.86610 0.91028 0.84809 -0.03778 -0.07447 0.05039 1.17436 0.81402 0.75225 0.53593 0.87318 0.92513 0.83210 0.16237 0.15883 0.16390 1.17437 0.81403 0.75251 0.54218 0.87946 0.91001 0.83754 0.21743 0.07994 0.21925 1.17435 0.81414 0.75231 0.50271 0.86758 0.92723 0.83773 0.07894 0.11887 0.16794 1.17437 0.81402 0.75287 0.53869 0.89070 0.92346 0.81420 0.09824 0.20053 0.22534 1.17436 0.81399 0.75354 0.54475 0.90523 0.92284 0.80211 0.10684 0.16509 0.16404 1.17415 0.81430 0.72026 0.73843 0.91989 0.90539 0.92785 0.23456 0.19746 0.24473 1.17435 0.81406 0.75249 0.50068 0.91156 0.90666 0.81430 0.13250 0.04872 0.15347 1.17435 0.81405 0.75185 0.50946 0.89169 0.91910 0.82209 0.00941 0.12250 0.20850 1.17438 0.81399 0.75410 0.61217 0.81107 0.95267 0.83369 0.00257 0.03277 0.16596 0.51175 0.27018 0.50378 0.24938 0.51948 0.24246 0.51978 0.24415 0.51959 0.25411 0.51948 0.24389 0.51319 0.20858 0.51075 0.25295 0.51160 0.25712 0.51059 0.23625 0.51517 0.23356 0.51528 0.23458 0.48270 0.14622 -3.6960 -0.9843 0.3648 3.8422 -103.4975 -86.6302 -103.2439 9.7345 5.7463 1.5792 -5.7070 11.1603 -5.4534 9.7345 5.7463 1.5792 -174.8341 1.1736 34.3402 -38.5980 -6.4203 2.9401 -41.2891 4.8868 10.7357 9.6734 -5628.4871 -842.8573 -621.7085 97.5506 252.1628 -1.6642 -41.2258 127.0847 -31.5349 -978.9669 -1023.9985 -253.6660 -29.7681 40.8809 -16.6409 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 0 219.60219999999993 AuxInfo=1/0/N:13,10,9,8,11,12,14,15,3,7,5,4,16,6,1,2/E:(5,6)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3/rA:29ClOCC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s6;s4;s7;s8s9;s5;s5;s7;s11;s12;s1s14s15;s3;s3;s8;s9;s10;s11;s12;s13;s13;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.457979 0.000000 6.183152 2.838244 0.000000 6.933552 2.410701 1.527276 0.000000 4.652866 3.567445 1.530292 2.557018 0.000000 7.546787 1.416794 2.564685 1.418143 3.455425 0.000000 8.515457 2.472118 3.887214 2.489887 4.713471 1.422695 0.000000 7.403429 3.699875 2.564266 1.414965 3.375498 2.424964 2.840039 0.000000 8.877482 3.741327 4.372884 2.845625 5.175839 2.430670 1.414599 2.441916 0.000000 8.371989 4.224180 3.867136 2.463586 4.635285 2.808138 2.460774 1.411717 1.412733 0.000000 4.111935 4.969881 2.565166 3.613090 1.416878 4.724650 5.899113 4.029246 6.130361 5.331663 0.000000 4.111832 3.374851 2.563240 3.202001 1.420108 3.586796 4.753046 4.169044 5.431675 5.195526 2.437539 0.000000 9.398752 2.926142 5.116248 3.874060 5.871125 2.554599 1.519375 4.359286 2.561874 3.861369 7.154501 5.640523 0.000000 2.797852 5.943274 3.872844 4.816984 2.468897 5.793605 6.903796 5.189559 7.137461 6.380668 1.415101 2.829683 8.073120 0.000000 2.799021 4.674782 3.867174 4.510085 2.465969 4.897481 5.941765 5.296533 6.538622 6.263437 2.824702 1.411729 6.751810 2.459564 0.000000 1.829321 5.796688 4.353835 5.155453 2.823546 5.839176 6.897703 5.707081 7.293286 6.768353 2.424881 2.427388 7.874235 1.406083 1.408731 0.000000 6.628676 3.799378 1.105383 2.155663 2.160247 3.386660 4.591055 2.716121 4.848208 4.094968 2.629126 3.456723 5.909124 4.041319 4.623611 4.830128 0.000000 6.627261 2.418808 1.104944 2.152089 2.161433 2.669989 4.074422 3.413692 4.837893 4.586361 3.298218 2.823511 5.071000 4.509605 4.167287 4.829916 1.782403 0.000000 7.230777 4.574738 2.755510 2.167136 3.395130 3.418286 3.936672 1.096633 3.436827 2.177917 3.657615 4.436232 5.455901 4.820526 5.437234 5.575475 2.529906 3.748964 0.000000 9.745684 4.634094 5.469346 3.942088 6.238231 3.425267 2.169352 3.436730 1.096463 2.179047 7.166242 6.422199 2.762657 8.121322 7.464210 8.232334 5.923951 5.912812 4.344550 0.000000 8.914506 5.319018 4.742251 3.452880 5.428896 3.903066 3.450166 2.178995 2.178681 1.094929 5.921875 6.063640 4.739044 6.910774 7.031198 7.391748 4.806449 5.543063 2.511083 2.510665 0.000000 4.967454 5.495261 2.771278 3.821570 2.179694 5.106489 6.247304 4.003864 6.324820 5.351814 1.096691 3.434990 7.603148 2.169634 3.921354 3.415967 2.375383 3.565836 3.385714 7.356110 5.822693 0.000000 4.972967 2.533946 2.756284 3.089448 2.175358 3.026489 4.148305 4.242750 5.053434 5.100388 3.429351 1.095255 4.819369 3.924924 2.173987 3.422109 3.812719 2.732218 4.755863 6.001963 6.070708 4.339900 0.000000 8.937999 2.943873 5.341393 4.248425 5.844254 2.903316 2.193079 4.880688 3.294534 4.511899 7.157044 5.348567 1.108813 7.921887 6.316603 7.533626 6.264465 5.258295 5.956355 3.522134 5.411709 7.749624 4.440113 0.000000 10.003059 2.935232 5.336481 4.247522 6.253414 2.899433 2.197009 4.888380 3.308828 4.526223 7.586809 6.076128 1.109887 8.585613 7.268938 8.422778 6.082577 5.083829 5.964561 3.540905 5.429304 7.990543 5.195152 1.792990 0.000000 10.184923 4.011617 6.015686 4.657341 6.768884 3.465477 2.168465 4.867505 2.654545 4.064612 7.987460 6.569946 1.102361 8.889553 7.626233 8.706737 6.739220 6.065204 5.945089 2.393122 4.749882 8.393737 5.798160 1.776755 1.773338 0.000000 2.926962 6.992603 4.752804 5.705411 3.461730 6.775342 7.854959 5.914406 7.974481 7.098063 2.188771 3.923611 9.078084 1.093950 3.448310 2.176479 4.729774 5.426249 5.382687 8.937369 7.508991 2.508243 5.018849 8.959921 9.606293 9.860819 0.000000 2.924490 5.013004 4.747244 5.246547 3.459799 5.386389 6.317286 6.082601 7.011991 6.914204 3.918724 2.185144 6.917176 3.446711 1.094059 2.176975 5.595795 4.921611 6.339082 7.863365 7.706941 5.015347 2.516279 6.319296 7.446310 7.773137 4.345685 0.000000 8.181685 0.989097 3.820125 3.248485 4.522603 1.993356 2.519913 4.413112 3.920163 4.687457 5.931817 4.180033 2.416565 6.850230 5.386178 6.596313 4.753286 3.351522 5.371884 4.641792 5.767649 6.480264 3.220132 2.334796 2.238096 3.513072 7.914064 5.569057 0.000000 1.0157509 0.2062029 0.1955518 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= 187 187 187 188 188 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 40277 LenC2= 7150 LenP2D= 23658. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 5.75D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 189 190 190 190 190 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1075.35604598175 -1075.44060061756 -0.084554635805 -1075.62640739045 -0.185806772889 -1075.63405731797 -0.007649927526 -1075.65816603290 -0.024108714927 -1075.65915606245 -0.000990029553 -1075.65921015552 -0.000054093067 -1075.65923148966 -0.000021334142 -1075.65916490766 0.000066582002 -1075.65916487789 0.000000029768 -1075.65916527301 -0.000000395115 -1075.65916546546 -0.000000192455 -1075.65916548038 -0.000000014914 -1075.65916548150 -0.000000001127 -1075.65916548159 -0.000000000086 -1075.65916548163 -0.000000000045 -1075.65916548164 -0.000000000002 -1075.65916548 17 1.071979993153e+03 -4.726223963503e+03 1.478363162067e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 402653184 MDV= 223621271 LenX= 223621271 LenY= 223583194 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.45411491e+00 -3.87261339e-01 1.43504158e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 17 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.039600631 -0.007200889 -0.022711360 0.002622646 -0.023259458 0.008900492 -0.002150013 -0.003251163 0.019972787 -0.005537496 0.000101467 0.002653572 -0.003426996 0.002219161 0.007975446 0.000529458 0.014253875 -0.003261980 -0.000632981 0.002350904 -0.001311241 0.001956060 0.004705350 0.000123078 -0.003870122 0.001427786 -0.003355647 -0.002460424 0.011367957 -0.005883083 -0.000369882 0.002996162 0.001184559 -0.005591601 -0.006294220 -0.000050854 -0.004954389 -0.007727376 -0.002671338 0.003097852 0.006635533 0.000095191 -0.000756896 -0.005427604 -0.002004306 -0.018413348 0.003356425 0.010560387 0.001100805 0.000183956 -0.004711894 0.000070692 0.003802082 -0.006047985 0.002536190 0.003579856 0.001612292 -0.003828063 -0.000899132 -0.002688212 -0.001492811 0.004124485 -0.002224897 -0.001263407 0.004122379 0.002691135 0.000097624 -0.000370056 0.000829141 0.002533884 -0.006008649 -0.001582617 -0.002556114 -0.004564885 0.004998173 -0.000775956 0.001904662 -0.000807665 0.003109219 0.001927067 -0.000826932 0.001576121 -0.002883505 -0.001650468 -0.000750682 -0.001172169 0.000194225 0.039600631 0.007400673 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1075.66891411088 -1075.66894899080 -0.000034879926 -1075.66894905534 -0.000000064539 -1075.66894908732 -0.000000031974 -1075.66894913667 -0.000000049356 -1075.66894913801 -0.000000001343 -1075.66894913812 -0.000000000107 -1075.66894913814 -0.000000000015 -1075.66894913812 0.000000000011 -1075.66894914 9 1.071170474698e+03 -4.684053323853e+03 1.457724072159e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 402653184 MDV= 223621271 LenX= 223621271 LenY= 223583194 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= 18915 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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0.00061 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 0.74383 1.22403 0.97449 1.01056 1.08612 0.92847 1.78710 1.80267 1.79786 0.22865 0.22745 0.22816 0.72265 0.92079 0.85603 0.67372 0.96719 0.89193 1.13229 0.85946 0.94445 0.90688 1.19308 1.00613 1.25740 0.42599 0.23917 0.48609 1.17420 0.81414 0.71593 0.76548 0.85511 0.95265 0.89305 0.07476 0.28231 0.17769 1.17437 0.81395 0.75332 0.38438 0.85602 0.90045 0.83533 -0.01459 -0.15429 0.06507 1.17443 0.81399 0.75845 0.38451 0.87498 0.89369 0.80022 -0.08622 -0.20680 0.08127 1.17444 0.81380 0.76449 0.41911 0.89840 0.80052 0.83300 0.11362 0.06396 0.14118 1.17433 0.81401 0.74790 0.38216 0.85951 0.89872 0.84104 -0.03666 -0.06573 0.05730 1.17439 0.81404 0.75228 0.54861 0.86939 0.91733 0.82457 0.16073 0.15590 0.16258 1.17440 0.81405 0.75248 0.55340 0.87641 0.90077 0.83169 0.21357 0.07248 0.21793 1.17438 0.81417 0.75223 0.51536 0.86215 0.91971 0.83276 0.08288 0.11716 0.17279 1.17440 0.81405 0.75251 0.55520 0.88634 0.91082 0.81216 0.09630 0.19939 0.23286 1.17439 0.81401 0.75334 0.56076 0.90142 0.91290 0.79839 0.11494 0.16520 0.16473 1.17419 0.81432 0.71870 0.74931 0.91455 0.89491 0.92280 0.23694 0.19586 0.24438 1.17438 0.81410 0.75335 0.51572 0.90959 0.89813 0.80876 0.12731 0.05833 0.14678 1.17438 0.81408 0.75301 0.52147 0.88455 0.91177 0.82012 -0.00272 0.12632 0.21197 1.17451 0.81400 0.75077 0.64912 0.77447 0.93558 0.81920 0.00610 0.01586 0.16633 0.51319 0.27435 0.50753 0.24163 0.51603 0.25039 0.51635 0.25214 0.51587 0.25882 0.51576 0.25363 0.51259 0.21711 0.50685 0.25516 0.50748 0.26418 0.50956 0.23969 0.51207 0.23636 0.51215 0.23788 0.48289 0.14674 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 Cl O C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.071692 -0.450949 -0.705330 0.385999 0.511482 -0.022530 0.327416 -0.379830 -0.407172 -0.243591 -0.434025 -0.360062 -0.865964 -0.206452 -0.214938 -0.105938 0.212455 0.250842 0.233579 0.231501 0.225308 0.230611 0.270295 0.237994 0.228341 0.250744 0.251566 0.249969 0.370370 0.00000 -1.63798402e+00 -2.82348422e-01 1.84728249e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.1633 -0.7177 0.4695 4.2508 -104.8222 -87.1318 -103.6060 10.1393 6.7603 2.0666 -6.3022 11.3882 -5.0860 10.1393 6.7603 2.0666 -204.0267 1.8478 35.1439 -42.7147 -6.4774 6.9729 -45.0191 5.0042 10.5433 12.2701 -6074.6985 -852.5304 -629.3188 106.3254 285.3941 -14.3652 -38.9242 133.2526 -31.3933 -1032.6633 -1092.1885 -253.1731 -26.9975 45.0293 -22.8025 0 -1075.6689491 4.389E-9 8.494E-6 -4.6855154,8.4668346,-3.7813191,7.5383343,5.0261355,1.5364776 C01 [X(C14H13Cl1O1)] -1.637984 -0.2823484 0.1847282 @ 0.000013984 -0.000000541 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0.000002626 0.000000495 0.000011146 -0.000001809 -0.000003155 219.60219999999993 AuxInfo=1/0/N:13,10,9,8,11,12,14,15,3,7,5,4,16,6,1,2/E:(5,6)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3/rA:29ClOCC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s6;s4;s7;s8s9;s5;s5;s7;s11;s12;s1s14s15;s3;s3;s8;s9;s10;s11;s12;s13;s13;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000223500 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C14H13ClO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 219.60219999999993 0 1 AuxInfo=1/0/N:13,10,9,8,11,12,14,15,3,7,5,4,16,6,1,2/E:(5,6)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3/rA:29ClOCC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s6;s4;s7;s8s9;s5;s5;s7;s11;s12;s1s14s15;s3;s3;s8;s9;s10;s11;s12;s13;s13;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5049.inp" -scrdir="/scratch/" chk=000223500-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 000223500 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 35 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 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 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| 0.000098 0.000033 0.038049 0.011839 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.057950e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1079.4898015978 194 448 194 61 61 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 29 29 29 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 0 219.60219999999993 AuxInfo=1/0/N:13,10,9,8,11,12,14,15,3,7,5,4,16,6,1,2/E:(5,6)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3/rA:29ClOCC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s6;s4;s7;s8s9;s5;s5;s7;s11;s12;s1s14s15;s3;s3;s8;s9;s10;s11;s12;s13;s13;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.457980 0.000000 6.183153 2.838244 0.000000 6.933552 2.410701 1.527276 0.000000 4.652866 3.567444 1.530292 2.557017 0.000000 7.546787 1.416794 2.564685 1.418142 3.455425 0.000000 8.515457 2.472119 3.887214 2.489887 4.713471 1.422696 0.000000 7.403429 3.699874 2.564265 1.414965 3.375498 2.424963 2.840039 0.000000 8.877482 3.741327 4.372884 2.845625 5.175839 2.430670 1.414598 2.441917 0.000000 8.371990 4.224181 3.867136 2.463587 4.635285 2.808138 2.460775 1.411718 1.412734 0.000000 4.111935 4.969881 2.565166 3.613090 1.416879 4.724650 5.899113 4.029246 6.130361 5.331662 0.000000 4.111832 3.374851 2.563240 3.202001 1.420108 3.586797 4.753046 4.169044 5.431675 5.195527 2.437539 0.000000 9.398752 2.926142 5.116248 3.874060 5.871125 2.554599 1.519376 4.359286 2.561873 3.861369 7.154501 5.640524 0.000000 2.797852 5.943274 3.872845 4.816984 2.468897 5.793605 6.903797 5.189559 7.137461 6.380668 1.415101 2.829682 8.073121 0.000000 2.799022 4.674782 3.867174 4.510085 2.465970 4.897481 5.941765 5.296533 6.538621 6.263437 2.824702 1.411729 6.751810 2.459565 0.000000 1.829322 5.796688 4.353835 5.155452 2.823546 5.839176 6.897703 5.707081 7.293286 6.768353 2.424881 2.427388 7.874235 1.406083 1.408731 0.000000 6.628676 3.799378 1.105383 2.155664 2.160247 3.386659 4.591055 2.716121 4.848208 4.094969 2.629126 3.456722 5.909124 4.041318 4.623611 4.830128 0.000000 6.627261 2.418808 1.104943 2.152089 2.161432 2.669988 4.074421 3.413690 4.837893 4.586361 3.298218 2.823511 5.071000 4.509605 4.167287 4.829916 1.782402 0.000000 7.230778 4.574738 2.755510 2.167136 3.395130 3.418286 3.936672 1.096633 3.436827 2.177917 3.657616 4.436232 5.455901 4.820526 5.437234 5.575476 2.529907 3.748964 0.000000 9.745685 4.634094 5.469346 3.942088 6.238231 3.425268 2.169352 3.436730 1.096463 2.179047 7.166242 6.422199 2.762658 8.121323 7.464210 8.232334 5.923952 5.912812 4.344550 0.000000 8.914506 5.319017 4.742251 3.452880 5.428896 3.903066 3.450165 2.178996 2.178681 1.094928 5.921874 6.063640 4.739044 6.910774 7.031198 7.391748 4.806449 5.543062 2.511082 2.510665 0.000000 4.967455 5.495261 2.771278 3.821570 2.179694 5.106489 6.247304 4.003864 6.324820 5.351815 1.096691 3.434990 7.603148 2.169635 3.921355 3.415967 2.375382 3.565835 3.385714 7.356111 5.822693 0.000000 4.972968 2.533946 2.756284 3.089448 2.175358 3.026489 4.148305 4.242749 5.053434 5.100388 3.429351 1.095256 4.819369 3.924924 2.173986 3.422109 3.812718 2.732218 4.755863 6.001963 6.070707 4.339899 0.000000 8.937999 2.943874 5.341393 4.248425 5.844254 2.903316 2.193079 4.880688 3.294534 4.511899 7.157044 5.348568 1.108812 7.921888 6.316603 7.533627 6.264465 5.258295 5.956355 3.522134 5.411709 7.749624 4.440114 0.000000 10.003059 2.935232 5.336481 4.247522 6.253415 2.899433 2.197010 4.888380 3.308828 4.526224 7.586809 6.076128 1.109887 8.585613 7.268937 8.422778 6.082577 5.083829 5.964561 3.540906 5.429305 7.990543 5.195152 1.792990 0.000000 10.184924 4.011618 6.015686 4.657341 6.768884 3.465477 2.168465 4.867505 2.654545 4.064613 7.987460 6.569947 1.102361 8.889554 7.626233 8.706738 6.739221 6.065204 5.945089 2.393122 4.749883 8.393738 5.798160 1.776755 1.773338 0.000000 2.926961 6.992603 4.752805 5.705410 3.461730 6.775342 7.854959 5.914406 7.974480 7.098063 2.188771 3.923610 9.078083 1.093950 3.448310 2.176479 4.729774 5.426248 5.382688 8.937369 7.508991 2.508243 5.018849 8.959921 9.606293 9.860819 0.000000 2.924490 5.013004 4.747244 5.246547 3.459799 5.386389 6.317286 6.082601 7.011990 6.914204 3.918724 2.185144 6.917176 3.446711 1.094058 2.176975 5.595794 4.921611 6.339082 7.863365 7.706941 5.015347 2.516279 6.319297 7.446310 7.773137 4.345684 0.000000 8.181686 0.989097 3.820124 3.248485 4.522603 1.993356 2.519913 4.413111 3.920162 4.687457 5.931817 4.180034 2.416565 6.850230 5.386178 6.596313 4.753285 3.351522 5.371884 4.641792 5.767649 6.480264 3.220133 2.334797 2.238096 3.513072 7.914064 5.569057 0.000000 C14H13ClO 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 0 219.60219999999993 AuxInfo=1/0/N:13,10,9,8,11,12,14,15,3,7,5,4,16,6,1,2/E:(5,6)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3/rA:29ClOCC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s6;s4;s7;s8s9;s5;s5;s7;s11;s12;s1s14s15;s3;s3;s8;s9;s10;s11;s12;s13;s13;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0157508 0.2062029 0.1955518 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 40277 LenC2= 7150 LenP2D= 23658. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 5.75D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 190 190 190 190 190 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1075.39314350193 -1075.46646320812 -0.073319706183 -1075.63927717526 -0.172813967146 -1075.64662337141 -0.007346196144 -1075.66769997415 -0.021076602747 -1075.66886410325 -0.001164129096 -1075.66892547501 -0.000061371758 -1075.66894455184 -0.000019076831 -1075.66895592823 -0.000011376390 -1075.66895583953 0.000000088699 -1075.66895635674 -0.000000517214 -1075.66895656169 -0.000000204946 -1075.66895658091 -0.000000019225 -1075.66895658229 -0.000000001378 -1075.66895658237 -0.000000000077 -1075.66895658239 -0.000000000016 -1075.66895658241 -0.000000000022 -1075.66895658 17 1.071170605124e+03 -4.684053752082e+03 1.457724388778e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739574. IVT= 134164 IEndB= 134164 NGot= 402653184 MDV= 223620951 LenX= 223620951 LenY= 223582874 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= 18915 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182614085. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 9.01D-15 1.11D-09 XBig12= 3.34D+02 7.36D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.01D-15 1.11D-09 XBig12= 6.48D+01 1.25D+00. 87 vectors produced by pass 2 Test12= 9.01D-15 1.11D-09 XBig12= 4.08D-01 1.05D-01. 87 vectors produced by pass 3 Test12= 9.01D-15 1.11D-09 XBig12= 4.11D-04 3.12D-03. 62 vectors produced by pass 4 Test12= 9.01D-15 1.11D-09 XBig12= 7.39D-08 2.51D-05. 9 vectors produced by pass 5 Test12= 9.01D-15 1.11D-09 XBig12= 7.34D-12 2.68D-07. 2 vectors produced by pass 6 Test12= 9.01D-15 1.11D-09 XBig12= 2.01D-15 6.38D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 421 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 209.080 9.301 158.530 1.752 -1.662 109.622 336.109 25.234 331.471 2.434 -10.100 205.413 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1578.600S Sun Dec 3 11:55:00 2017 -100.69439 -18.79846 -9.96636 -9.95993 -9.92216 -9.91851 -9.91624 -9.91487 -9.91377 -9.91268 -9.91117 -9.90776 -9.90615 -9.90499 -9.90417 -9.90252 -9.17343 -6.99909 -6.98550 -6.98521 -0.97417 -0.80221 -0.78266 -0.75786 -0.72167 -0.69339 -0.68236 -0.66746 -0.63439 -0.60980 -0.55943 -0.55179 -0.53964 -0.51758 -0.49029 -0.45507 -0.43940 -0.42799 -0.41359 -0.40850 -0.39682 -0.38767 -0.38163 -0.37579 -0.37009 -0.36461 -0.34573 -0.34215 -0.33956 -0.33417 -0.31534 -0.31225 -0.30196 -0.29923 -0.29054 -0.27471 -0.26093 -0.23171 -0.22052 -0.20871 -0.19771 -0.04531 -0.04212 -0.03381 -0.02612 -0.00763 0.02144 0.08489 0.08932 0.09514 0.09919 0.10648 0.11300 0.12886 0.13659 0.14277 0.14663 0.14957 0.15513 0.15755 0.16541 0.16820 0.17104 0.18126 0.20188 0.20732 0.21619 0.23282 0.23413 0.24010 0.25149 0.26965 0.27805 0.29147 0.29470 0.30155 0.30395 0.32145 0.32793 0.33259 0.33733 0.34186 0.35310 0.35850 0.36254 0.36582 0.36873 0.38146 0.39168 0.39519 0.39918 0.40204 0.40596 0.41132 0.41633 0.42566 0.43218 0.44424 0.44756 0.45553 0.46997 0.48124 0.51363 0.52121 0.52366 0.53754 0.54165 0.55661 0.56753 0.59094 0.61679 0.62625 0.63391 0.63862 0.66794 0.68435 0.69582 0.70562 0.71156 0.73200 0.75380 0.76452 0.78145 0.78985 0.81304 0.86938 0.88450 0.89760 0.92169 0.93393 0.94927 0.95410 0.98209 0.98987 1.00686 1.03572 1.04648 1.05558 1.07017 1.08270 1.11736 1.13412 1.14664 1.15525 1.18894 1.19459 1.25019 1.27532 1.29229 1.35473 1.43207 1.44726 1.46693 1.74493 5.88315 5.91417 5.91878 8.80743 22.26001 22.35717 22.52463 22.54939 22.57045 22.58612 22.61491 22.63419 22.67008 22.67668 22.68915 22.70026 22.77263 22.79701 41.52675 217.70801 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 Cl O C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.071670 -0.450998 -0.705350 0.386209 0.511507 -0.022617 0.327627 -0.379967 -0.407218 -0.243562 -0.434046 -0.360070 -0.865950 -0.206485 -0.214841 -0.106009 0.212469 0.250826 0.233562 0.231507 0.225297 0.230619 0.270227 0.237973 0.228335 0.250720 0.251604 0.249946 0.370357 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl O C C C C C C C C C C C C C C -0.071670 -0.080641 -0.242056 0.386209 0.511507 -0.022617 0.327627 -0.146405 -0.175711 -0.018265 -0.203427 -0.089843 -0.148921 0.045118 0.035105 -0.106009 0.00000 -1.65352036e+00 -2.11815572e-01 1.32305113e-01 2.09079545e+02 9.30064986e+00 1.58529816e+02 1.75245008e+00 -1.66155257e+00 1.09621929e+02 -7.1182 -4.2734 -0.0029 -0.0025 -0.0016 5.4448 18.9090 34.2471 41.6632 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 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 18.4781 34.1005 41.6452 100.2563 137.0883 159.4949 179.6238 214.4863 270.1389 279.1815 294.0396 301.8370 311.5166 365.9436 384.2167 409.4511 462.6752 475.0516 498.7479 523.9586 537.4083 570.5323 626.0101 636.0575 666.1765 713.1809 746.4064 773.7729 797.6421 812.1633 831.0513 843.5879 899.7011 908.7422 931.3805 954.2153 967.2274 971.9510 999.7651 1002.4273 1041.6750 1071.3936 1081.7516 1103.8926 1153.8694 1164.9349 1177.8958 1183.8806 1201.7586 1210.6907 1267.7066 1292.0491 1295.3655 1307.0898 1375.7673 1388.6491 1396.3127 1399.2957 1444.8938 1462.2845 1465.1533 1477.2419 1479.1709 1489.8830 1587.1427 1597.5834 1603.1021 1622.7842 2951.0057 3003.8714 3019.7079 3061.1179 3086.9232 3122.1500 3126.9547 3129.5362 3145.1352 3160.0805 3166.7781 3170.2534 3581.7070 4.0091 5.8285 5.0241 6.0335 5.0955 1.0886 6.8009 2.8525 4.0715 4.2418 6.0175 2.8271 1.2757 2.4331 6.3327 2.9138 3.3541 3.9747 3.5594 4.5030 3.6291 5.4540 6.7194 4.8589 4.8785 3.8694 2.9970 1.7041 2.0217 4.9856 1.2910 1.9274 1.8935 1.5494 1.9228 1.4300 1.3452 1.3589 3.7174 1.9387 1.5111 2.6708 1.8595 1.3894 1.2536 1.7618 1.2492 1.1923 2.6032 2.1938 1.9949 1.6580 1.3511 1.4453 7.0503 3.7547 2.6087 1.4197 2.1687 2.4053 1.2158 1.9201 1.0565 1.4098 7.4058 6.1722 6.1871 7.0578 1.0407 1.0594 1.0973 1.1023 1.0944 1.0863 1.0898 1.0920 1.0892 1.0989 1.0954 1.0965 1.0654 0.0008 0.0040 0.0051 0.0357 0.0564 0.0163 0.1293 0.0773 0.1751 0.1948 0.3065 0.1518 0.0729 0.1920 0.5508 0.2878 0.4230 0.5285 0.5217 0.7284 0.6175 1.0460 1.5515 1.1582 1.2756 1.1596 0.9837 0.6011 0.7579 1.9375 0.5253 0.8081 0.9030 0.7538 0.9827 0.7672 0.7415 0.7563 2.1892 1.1478 0.9661 1.8063 1.2821 0.9976 0.9834 1.4087 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