Gaussian 09 GINC-KIMIK2027 CBGUSER 000177651 EM64L-G09RevD.01 14-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 297.9510999999998 0 1 AuxInfo=1/0/N:17,12,13,7,8,11,9,5,6,15,10,16,14,3,1,4,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:25ClClClClC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s5;s5;s5;;s1s6;s6;s7s9;s8s9;s2s10;s3s11;s4s14s15;s9;s7;s8;s11;s12;s13;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2959.inp" -scrdir="/scratch/" chk=000177651.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000177651 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 35 35 35 35 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 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 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 4 5 5 5 6 6 7 7 8 8 9 9 9 10 11 11 12 13 14 15 17 17 17 10 14 15 16 6 7 8 10 11 12 18 13 19 12 13 17 14 15 20 21 22 16 16 23 24 25 1.742 1.7425 1.7309 1.7409 1.447 1.3948 1.3949 1.3976 1.3973 1.3949 1.0876 1.3949 1.0875 1.395 1.395 1.4914 1.395 1.3949 1.089 1.0867 1.0869 1.395 1.3949 1.0953 1.0953 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 5 5 10 5 5 12 5 5 13 12 12 13 1 1 6 6 6 15 7 7 9 8 8 9 2 2 10 3 3 11 4 4 14 9 9 9 23 23 24 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 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 7 8 8 10 11 11 12 18 18 13 19 19 13 17 17 6 14 14 15 20 20 9 21 21 9 22 22 10 16 16 11 16 16 14 15 15 23 24 25 24 25 25 120.0083 119.9842 120.0075 122.47 117.9031 119.6269 119.9965 120.9426 119.0609 120.0001 120.9329 119.067 119.9954 120.0148 119.9898 119.0394 120.7752 120.1854 120.1919 119.9624 119.8457 120.003 119.3147 120.6822 119.9974 119.3177 120.6847 119.9406 120.0634 119.996 117.2845 122.7099 120.0056 120.5306 119.4751 119.9942 111.1349 111.1601 110.0617 106.9921 108.7036 108.6876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 8 6 6 8 8 6 6 7 7 5 5 11 11 5 5 10 10 5 5 18 18 5 5 19 19 13 13 17 17 12 12 17 17 12 12 12 13 13 13 1 1 6 6 6 6 20 20 2 2 10 10 3 3 11 11 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 17 17 17 17 17 17 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 10 11 10 11 12 18 12 18 13 19 13 19 1 14 1 14 15 20 15 20 9 21 9 21 9 22 9 22 7 21 7 21 8 22 8 22 23 24 25 23 24 25 2 16 2 16 3 16 3 16 4 15 4 15 4 14 4 14 -89.9804 90.0015 90.0522 -89.9658 -179.9675 0.0708 -0.0001 -179.9619 179.9675 -0.0694 0.0001 179.9632 0.0098 179.9627 -179.9719 -0.019 -179.9682 0.0027 0.0143 179.9852 -0.0047 -179.8767 179.9578 0.0858 0.0047 179.8721 -179.959 -0.0917 0.0096 179.8798 -179.9801 -0.1099 -0.0096 -179.8751 179.9801 0.1146 -149.2108 -30.1591 90.3132 30.7995 149.8512 -89.6765 0.0109 179.9663 -179.9411 0.0143 179.9416 -0.0048 -0.0294 -179.9758 -0.1402 179.9506 179.9045 -0.0047 0.1464 -179.9434 -179.9102 0.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 136 150 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 25 25 25 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= 9045 NPrTT= 43742 LenC2= 7539 LenP2D= 23553. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 3.06D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00880 0.01467 0.01630 0.01915 0.01948 0.02126 0.02137 0.02141 0.02149 0.02149 0.02155 0.02156 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02174 0.07127 0.07305 0.15575 0.16000 0.16000 0.16000 0.16000 0.16005 0.16017 0.16163 0.17563 0.22000 0.23027 0.23771 0.24274 0.24989 0.24994 0.25000 0.25000 0.25000 0.25005 0.25191 0.25306 0.27153 0.31278 0.31629 0.32354 0.33767 0.34208 0.34255 0.34322 0.34968 0.35101 0.35128 0.35180 0.35216 0.38812 0.42133 0.42424 0.42596 0.42708 0.45832 0.46353 0.46397 0.46463 0.46468 0.46488 0.46624 0.50327 RFO step: Lambda=-2.25516158D-06. 1 2 0.00046758 0.00000026 0.00000017 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 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 3.41456 3.40443 3.41481 3.40128 2.83558 2.67788 2.67795 2.68027 2.67456 2.66761 2.07089 2.66753 2.07089 2.68096 2.68104 2.87006 2.67621 2.65762 2.06589 2.07267 2.07268 2.67777 2.66938 2.08664 2.08658 2.09265 2.10446 2.10443 2.07392 2.13986 2.08352 2.05980 2.10164 2.08830 2.09324 2.10165 2.08828 2.09326 2.05847 2.11235 2.11219 2.07797 2.08977 2.11544 2.11352 2.08138 2.08829 2.11533 2.08401 2.08385 2.11532 2.08401 2.08385 2.09993 2.08879 2.09447 2.06721 2.10840 2.10758 2.10253 2.10510 2.07555 1.94731 1.94731 1.93485 1.88747 1.87164 1.87180 -1.58496 1.55669 1.58630 -1.55524 -3.11736 0.02571 -0.00492 3.13815 3.11738 -0.02572 0.00493 -3.13816 0.00003 3.14158 3.14157 -0.00007 3.14159 -0.00004 0.00005 -3.14158 -0.00154 3.13978 3.13858 -0.00330 0.00150 -3.13980 -3.13858 0.00330 0.00782 -3.13349 -3.11346 0.02841 -0.00780 3.13350 3.11348 -0.02840 -2.63235 -0.51891 1.56607 0.53018 2.64362 -1.55459 0.00000 3.14155 -3.14154 0.00000 3.14158 0.00003 0.00002 -3.14152 0.00003 -3.14156 -3.14152 0.00008 -0.00005 3.14154 3.14150 -0.00010 0.00017 -0.00029 0.00041 -0.00048 -0.00035 -0.00003 -0.00003 -0.00007 0.00025 -0.00003 -0.00004 -0.00003 -0.00004 -0.00006 -0.00007 -0.00012 -0.00023 -0.00007 -0.00007 -0.00004 -0.00004 0.00007 -0.00009 -0.00005 -0.00005 -0.00001 -0.00002 -0.00002 0.00005 0.00018 -0.00007 -0.00011 -0.00002 0.00004 -0.00002 -0.00002 0.00004 -0.00002 0.00010 -0.00005 -0.00005 -0.00007 -0.00011 0.00019 -0.00016 0.00007 0.00010 -0.00006 0.00003 0.00003 -0.00006 0.00003 0.00003 -0.00004 0.00004 0.00000 -0.00026 0.00002 0.00024 0.00006 0.00010 -0.00015 0.00003 0.00003 0.00000 -0.00006 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00002 0.00003 -0.00002 0.00001 0.00001 -0.00003 -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 0.00086 0.00055 0.00107 0.00034 -0.00010 -0.00008 -0.00008 -0.00019 0.00009 -0.00010 -0.00006 -0.00010 -0.00006 -0.00003 -0.00003 -0.00016 -0.00024 -0.00028 -0.00005 -0.00001 -0.00001 -0.00016 -0.00024 -0.00007 -0.00008 0.00001 -0.00006 -0.00006 0.00011 0.00000 0.00017 -0.00016 -0.00009 -0.00010 0.00018 -0.00009 -0.00010 0.00018 -0.00008 0.00004 0.00004 -0.00026 -0.00008 0.00034 -0.00031 0.00012 0.00019 0.00007 0.00008 -0.00016 0.00007 0.00008 -0.00016 0.00015 -0.00003 -0.00012 -0.00016 -0.00034 0.00050 0.00006 0.00017 -0.00024 0.00012 0.00012 -0.00018 0.00021 -0.00014 -0.00014 -0.00014 -0.00013 0.00016 0.00017 0.00000 0.00030 -0.00030 0.00000 0.00000 -0.00030 0.00030 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00002 0.00001 0.00016 -0.00004 -0.00014 -0.00034 -0.00016 0.00004 0.00014 0.00034 -0.00002 0.00018 0.00008 0.00028 0.00002 -0.00018 -0.00008 -0.00028 -0.00027 0.00016 -0.00005 -0.00016 0.00027 0.00005 -0.00002 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00002 0.00002 0.00003 -0.00001 -0.00002 -0.00003 -0.00004 0.00031 -0.00113 0.00097 -0.00167 -0.00083 0.00000 0.00000 -0.00004 0.00058 -0.00002 -0.00006 -0.00001 -0.00006 -0.00009 -0.00010 -0.00027 -0.00042 0.00000 -0.00018 -0.00008 -0.00008 0.00024 -0.00005 -0.00009 -0.00008 0.00001 -0.00006 -0.00006 0.00016 0.00074 -0.00039 -0.00035 -0.00003 0.00025 -0.00022 -0.00003 0.00025 -0.00022 0.00047 -0.00023 -0.00023 -0.00013 -0.00049 0.00062 -0.00050 0.00017 0.00033 -0.00028 0.00008 0.00020 -0.00029 0.00008 0.00021 -0.00022 0.00023 -0.00002 -0.00103 0.00019 0.00084 0.00021 0.00038 -0.00059 0.00005 0.00005 0.00021 -0.00066 0.00017 0.00016 0.00084 0.00080 -0.00053 -0.00058 -0.00030 -0.00111 0.00105 0.00024 0.00030 0.00111 -0.00105 -0.00024 -0.00012 0.00004 -0.00007 0.00009 -0.00001 0.00001 -0.00006 -0.00003 -0.00064 -0.00014 0.00018 0.00067 0.00063 0.00014 -0.00018 -0.00067 0.00020 -0.00029 -0.00041 -0.00090 -0.00020 0.00030 0.00041 0.00091 0.00069 -0.00008 0.00030 0.00005 -0.00072 -0.00034 0.00005 0.00015 -0.00011 -0.00001 0.00003 -0.00005 0.00000 -0.00007 0.00003 0.00001 -0.00007 -0.00009 0.00002 0.00005 0.00010 0.00012 0.00117 -0.00058 0.00205 -0.00133 -0.00093 -0.00008 -0.00008 -0.00022 0.00067 -0.00012 -0.00012 -0.00012 -0.00012 -0.00012 -0.00013 -0.00043 -0.00066 -0.00028 -0.00023 -0.00009 -0.00009 0.00008 -0.00029 -0.00016 -0.00016 0.00002 -0.00012 -0.00012 0.00026 0.00073 -0.00022 -0.00052 -0.00012 0.00015 -0.00003 -0.00011 0.00015 -0.00004 0.00039 -0.00019 -0.00019 -0.00039 -0.00057 0.00095 -0.00081 0.00029 0.00052 -0.00021 0.00016 0.00005 -0.00021 0.00016 0.00005 -0.00007 0.00021 -0.00014 -0.00119 -0.00015 0.00134 0.00027 0.00056 -0.00083 0.00017 0.00017 0.00003 -0.00045 0.00003 0.00003 0.00070 0.00066 -0.00037 -0.00041 -0.00030 -0.00082 0.00074 0.00023 0.00031 0.00081 -0.00074 -0.00024 -0.00011 0.00003 -0.00007 0.00007 0.00000 0.00002 -0.00004 -0.00002 -0.00048 -0.00018 0.00004 0.00033 0.00047 0.00017 -0.00004 -0.00034 0.00018 -0.00011 -0.00033 -0.00062 -0.00018 0.00012 0.00033 0.00063 0.00042 0.00008 0.00025 -0.00011 -0.00045 -0.00028 0.00003 0.00012 -0.00011 -0.00002 0.00003 -0.00004 0.00001 -0.00005 0.00004 0.00003 -0.00005 -0.00006 0.00001 0.00002 0.00007 0.00009 3.41573 3.40385 3.41685 3.39994 2.83464 2.67780 2.67787 2.68005 2.67522 2.66749 2.07077 2.66741 2.07077 2.68083 2.68091 2.86962 2.67555 2.65734 2.06566 2.07258 2.07259 2.67785 2.66909 2.08648 2.08642 2.09267 2.10434 2.10431 2.07419 2.14060 2.08330 2.05929 2.10153 2.08845 2.09320 2.10153 2.08843 2.09322 2.05886 2.11215 2.11200 2.07758 2.08921 2.11639 2.11271 2.08166 2.08881 2.11512 2.08417 2.08390 2.11511 2.08418 2.08390 2.09986 2.08900 2.09433 2.06602 2.10824 2.10892 2.10281 2.10565 2.07472 1.94748 1.94748 1.93488 1.88702 1.87167 1.87183 -1.58425 1.55735 1.58593 -1.55565 -3.11766 0.02489 -0.00417 3.13838 3.11768 -0.02491 0.00419 -3.13840 -0.00008 -3.14158 3.14150 0.00000 3.14159 -0.00002 0.00001 3.14158 -0.00201 3.13960 3.13861 -0.00296 0.00197 -3.13963 -3.13862 0.00296 0.00800 -3.13360 -3.11379 0.02779 -0.00798 3.13362 3.11381 -0.02777 -2.63193 -0.51883 1.56631 0.53006 2.64317 -1.55488 0.00003 -3.14152 3.14153 -0.00001 -3.14158 0.00000 0.00003 -3.14157 0.00008 -3.14153 -3.14156 0.00002 -0.00004 3.14157 3.14157 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000484 0.000096 0.002284 0.000468 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.267061e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 4 5 5 5 6 6 7 7 8 8 9 9 9 10 11 11 12 13 14 15 17 17 17 10 14 15 16 6 7 8 10 11 12 18 13 19 12 13 17 14 15 20 21 22 16 16 23 24 25 1.8069 1.8015 1.807 1.7999 1.5005 1.4171 1.4171 1.4183 1.4153 1.4116 1.0959 1.4116 1.0959 1.4187 1.4187 1.5188 1.4162 1.4064 1.0932 1.0968 1.0968 1.417 1.4126 1.1042 1.1042 1.1074 -DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = -0.0005|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 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 6 6 7 5 5 10 5 5 12 5 5 13 12 12 13 1 1 6 6 6 15 7 7 9 8 8 9 2 2 10 3 3 11 4 4 14 9 9 9 23 23 24 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 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 7 8 8 10 11 11 12 18 18 13 19 19 13 17 17 6 14 14 15 20 20 9 21 21 9 22 22 10 16 16 11 16 16 14 15 15 23 24 25 24 25 25 120.5768 120.5748 118.8271 122.6051 119.3768 118.0181 120.4152 119.651 119.9337 120.4155 119.6496 119.9348 117.9416 121.0285 121.0195 119.059 119.7353 121.2057 121.096 119.254 119.65 121.1993 119.4048 119.3959 121.1992 119.4052 119.3956 120.3169 119.6788 120.0043 118.4423 120.8022 120.7555 120.4663 120.6133 118.9204 111.5725 111.5724 110.8585 108.1439 107.2368 107.2464 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 7 7 8 8 6 6 8 8 6 6 7 7 5 5 11 11 5 5 10 10 5 5 18 18 5 5 19 19 13 13 17 17 12 12 17 17 12 12 12 13 13 13 1 1 6 6 6 6 20 20 2 2 10 10 3 3 11 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 17 17 17 17 17 17 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 10 11 10 11 12 18 12 18 13 19 13 19 1 14 1 14 15 20 15 20 9 21 9 21 9 22 9 22 7 21 7 21 8 22 8 22 23 24 25 23 24 25 2 16 2 16 3 16 3 16 4 15 4 15 4 14 4 -90.8113 89.1918 90.8883 -89.1086 -178.6115 1.4732 -0.2818 179.8029 178.6124 -1.4737 0.2827 -179.8034 0.0019 -180.0008 179.9989 -0.0039 179.9998 -0.0022 0.0028 180.0007 -0.088 179.896 179.8271 -0.1889 0.0861 -179.8972 -179.8275 0.1891 0.448 -179.536 -178.3884 1.6276 -0.447 179.5363 178.3894 -1.6272 -150.8227 -29.7314 89.7289 30.3769 151.4681 -89.0715 0.0 -180.0025 180.0028 0.0003 -180.0008 0.0019 0.0013 -179.996 0.0019 -179.998 -179.9956 0.0044 -0.0028 179.9972 179.9945 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 297.9510999999998 AuxInfo=1/0/N:17,12,13,7,8,11,9,5,6,15,10,16,14,3,1,4,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:25ClClClClC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s5;s5;s5;;s1s6;s6;s7s9;s8s9;s2s10;s3s11;s4s14s15;s9;s7;s8;s11;s12;s13;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.155994 0.000000 6.260771 5.464923 0.000000 5.452087 3.152319 3.187369 0.000000 3.035115 5.213553 5.102454 5.981869 0.000000 2.711369 4.024094 3.987353 4.535942 1.446963 0.000000 3.613954 5.951903 5.819890 6.787474 1.394772 2.461256 0.000000 3.615132 5.953191 5.820123 6.786965 1.394879 2.461050 2.416000 0.000000 4.962349 7.758312 7.575568 8.770541 2.789734 4.236696 2.416115 2.416029 0.000000 1.741982 2.721875 4.519422 4.023984 2.493694 1.397640 3.350884 3.351163 5.124829 0.000000 4.012823 4.532307 2.674921 4.014214 2.436908 1.397305 3.288611 3.288083 5.043781 2.415931 0.000000 4.557092 7.206262 7.039006 8.163288 2.415856 3.739705 1.394867 2.789731 1.394979 4.609868 4.534877 0.000000 4.558066 7.207351 7.039224 8.162887 2.415992 3.739617 2.789859 1.394867 1.394958 4.610110 4.534534 2.416100 0.000000 2.732598 1.742515 4.033178 2.728396 3.762795 2.420711 4.594700 4.595161 6.479255 1.394951 2.789793 5.917948 5.918336 0.000000 4.531596 4.021219 1.730910 2.714036 3.725299 2.420415 4.549409 4.549234 6.415236 2.789713 1.394854 5.859638 5.859533 2.416034 0.000000 4.027233 2.723583 2.747926 1.740885 4.241309 2.795105 5.083917 5.084139 7.030441 2.416130 2.416034 6.447098 6.447301 1.395012 1.394864 0.000000 6.264752 9.177203 8.974289 10.261585 4.281101 5.728064 3.782019 3.781751 1.491368 6.585113 6.500044 2.500300 2.499968 7.952233 7.881829 8.521654 0.000000 3.788376 5.777681 5.670370 6.519144 2.165198 2.696714 1.087558 3.407840 3.395284 3.412764 3.367749 2.145266 3.877312 4.478434 4.444182 4.910082 4.644381 0.000000 3.790225 5.779861 5.670592 6.517983 2.165115 2.696128 3.407672 1.087464 3.395172 3.413030 3.366590 3.877092 2.145255 4.479059 4.443632 4.910267 4.644041 4.317101 0.000000 4.869638 5.621267 2.794084 4.868869 2.639697 2.158283 3.322125 3.321441 4.820278 3.403873 1.088963 4.378299 4.377821 3.878753 2.154834 3.401884 6.190130 3.489598 3.488224 0.000000 5.282501 7.900763 7.729848 8.871394 3.396015 4.606765 2.147314 3.876401 2.161957 5.411186 5.338840 1.086727 3.405479 6.673433 6.614840 7.195357 2.719036 2.455207 4.963794 5.147321 0.000000 5.284072 7.902600 7.730323 8.870824 3.396343 4.606765 3.876717 2.147503 2.162122 5.411652 5.338453 3.405676 1.086916 6.674136 6.614790 7.195781 2.718617 4.964202 2.455406 5.146741 4.311401 0.000000 6.909763 9.751553 9.244656 10.695369 4.786314 6.207514 4.522635 4.026333 2.145173 7.135341 6.869964 3.361607 2.656636 8.475268 8.252967 8.968276 1.095283 5.459613 4.714491 6.468482 3.699626 2.473280 0.000000 6.906017 9.749035 9.248322 10.696539 4.786904 6.208245 4.025518 4.524394 2.145506 7.134281 6.872617 2.654938 3.363714 8.474479 8.255304 8.969037 1.095311 4.712857 5.461980 6.472697 2.469343 3.702786 1.760835 0.000000 6.254002 9.310601 9.695464 10.705492 4.768503 6.189390 4.266767 4.263247 2.131150 6.855728 7.125896 3.017723 3.012803 8.248440 8.474233 8.969043 1.094448 5.087039 5.081823 6.950266 3.139412 3.131048 1.779399 1.779244 0.000000 0.5456884 0.1845262 0.1450493 -9.99215 -9.98620 -9.98578 -9.94349 -9.93516 -9.92011 -9.91750 -9.91087 -9.91085 -9.90650 -9.90648 -9.89204 -9.20726 -9.20658 -9.20601 -9.20320 -7.03330 -7.03260 -7.03177 -7.02904 -7.01916 -7.01845 -7.01805 -7.01787 -7.01744 -7.01702 -7.01524 -7.01407 -0.88446 -0.84527 -0.82689 -0.80279 -0.79509 -0.77476 -0.73074 -0.68957 -0.68843 -0.67413 -0.63102 -0.58054 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10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74383 1.22402 0.97483 1.00918 1.09408 0.91935 1.79881 1.78730 1.80210 0.22708 0.22806 0.22732 0.87991 0.73266 0.91540 0.81905 0.61261 0.94428 0.74384 1.22401 0.97486 1.00931 1.09543 0.91558 1.79818 1.78767 1.80223 0.22716 0.22810 0.22745 0.87166 0.73675 0.91588 0.80766 0.62099 0.95028 0.74383 1.22403 0.97464 1.00952 1.09284 0.91865 1.80058 1.78556 1.80233 0.22690 0.22824 0.22747 0.90264 0.71044 0.91693 0.86322 0.57785 0.95435 0.74383 1.22401 0.97480 1.00943 1.09483 0.91393 1.78150 1.80433 1.80230 0.22866 0.22660 0.22746 0.65761 0.95074 0.91669 0.50361 0.91776 0.95142 1.17425 0.81384 0.75136 0.40462 0.90842 0.80857 0.93516 -0.14528 0.23554 -0.16835 1.17427 0.81372 0.75691 0.36116 0.94126 0.91169 0.78716 -0.14599 -0.33253 0.22184 1.17436 0.81395 0.75369 0.52786 0.93273 0.76212 0.93550 0.06856 0.23499 0.15835 1.17436 0.81395 0.75369 0.52785 0.93274 0.76210 0.93549 0.06841 0.23503 0.15856 1.17438 0.81401 0.76090 0.35492 0.91653 0.75436 0.92896 -0.13275 0.20146 -0.23250 1.17431 0.81377 0.73449 0.71730 0.90442 0.83993 0.86245 0.05613 0.06333 0.25453 1.17434 0.81392 0.75180 0.52214 0.90671 0.94729 0.78320 0.08595 0.20107 0.21969 1.17435 0.81402 0.75227 0.53349 0.92922 0.76886 0.93717 0.10267 0.24189 0.14220 1.17435 0.81402 0.75223 0.53365 0.92922 0.76888 0.93713 0.10191 0.24182 0.14170 1.17430 0.81385 0.73538 0.64621 0.90418 0.83786 0.86855 -0.07213 -0.10121 0.23848 1.17432 0.81388 0.74217 0.63675 0.93225 0.82382 0.85356 0.02536 -0.11443 0.24506 1.17429 0.81388 0.73346 0.68226 0.80134 0.93703 0.87524 -0.05098 -0.08734 0.23709 1.17415 0.81429 0.72562 0.71659 0.88375 0.93245 0.94038 0.14331 0.23369 0.24649 0.51905 0.23172 0.51909 0.23164 0.51127 0.20128 0.52021 0.23803 0.52013 0.23822 0.51378 0.26033 0.51381 0.26036 0.51145 0.24804 3.3658 -0.8691 0.0008 3.4762 -120.9854 -129.4173 -120.1091 -1.0298 0.0039 -0.0061 2.5185 -5.9134 3.3949 -1.0298 0.0039 -0.0061 281.8428 -35.2249 0.0056 66.9158 -7.1202 0.0426 82.6920 -12.2027 0.0106 -0.0106 -6725.5394 -1939.4946 -358.2452 -46.8856 -0.0222 -22.4399 -0.0244 -0.0786 -0.0663 -1518.1962 -1186.1422 -408.2157 -0.0606 0.1271 -16.3021 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.9510999999998 AuxInfo=1/0/N:17,12,13,7,8,11,9,5,6,15,10,16,14,3,1,4,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:25ClClClClC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s5;s5;s5;;s1s6;s6;s7s9;s8s9;s2s10;s3s11;s4s14s15;s9;s7;s8;s11;s12;s13;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.221821 0.000000 6.421737 5.586401 0.000000 5.580312 3.221652 3.254487 0.000000 3.120504 5.354063 5.274944 6.159545 0.000000 2.786785 4.126714 4.102761 4.659552 1.500522 0.000000 3.724305 6.118710 6.007998 6.987177 1.417071 2.534358 0.000000 3.725571 6.119459 6.007145 6.987190 1.417108 2.534365 2.439838 0.000000 5.130383 7.980076 7.808058 9.021685 2.863974 4.364295 2.465826 2.465824 0.000000 1.806908 2.797658 4.614898 4.116331 2.560635 1.418340 3.445488 3.446056 5.278964 0.000000 4.095007 4.618732 2.768384 4.110533 2.517590 1.415315 3.386468 3.385824 5.192975 2.429147 0.000000 4.693032 7.394430 7.238836 8.379263 2.454845 3.831005 1.411639 2.815125 1.418701 4.727856 4.648536 0.000000 4.693995 7.395005 7.238103 8.379235 2.454842 3.830976 2.815127 1.411595 1.418746 4.728230 4.648040 2.431421 0.000000 2.794444 1.801547 4.115496 2.798895 3.859094 2.469548 4.716675 4.717080 6.656349 1.416187 2.817187 6.059904 6.060177 0.000000 4.615239 4.099026 1.807038 2.797208 3.819781 2.457021 4.663241 4.662749 6.577599 2.808332 1.406352 5.987647 5.987232 2.437060 0.000000 4.116388 2.789533 2.806238 1.799877 4.359780 2.859680 5.224669 5.224647 7.222409 2.453679 2.450503 6.604110 6.604055 1.417016 1.412574 0.000000 6.447591 9.418888 9.241362 10.540429 4.382470 5.882910 3.859394 3.859309 1.518769 6.763044 6.682033 2.557477 2.557402 8.153468 8.075748 8.741178 0.000000 3.875017 5.923068 5.839258 6.697948 2.178422 2.743753 1.095866 3.434505 3.454524 3.481225 3.441722 2.176584 3.910980 4.577692 4.538166 5.029396 4.732927 0.000000 3.877149 5.924402 5.837663 6.697930 2.178442 2.743725 3.434492 1.095869 3.454540 3.482184 3.440558 3.910980 2.176558 4.578391 4.537225 5.029313 4.732829 4.342443 0.000000 4.956791 5.711930 2.879573 4.963771 2.708837 2.170364 3.408086 3.406990 4.959787 3.421771 1.093221 4.482689 4.481839 3.910383 2.166591 3.436450 6.368882 3.554145 3.552249 0.000000 5.427813 8.099201 7.932433 9.094165 3.443493 4.704471 2.171653 3.911898 2.177901 5.538103 5.457058 1.096811 3.428332 6.824344 6.748536 7.359416 2.761856 2.496991 5.007761 5.255626 0.000000 5.429313 8.100157 7.931262 9.094142 3.443504 4.704450 3.911907 2.171623 2.177943 5.538691 5.456324 3.428328 1.096817 6.824799 6.747901 7.359350 2.761710 5.007767 2.496976 5.254352 4.339209 0.000000 7.099341 10.003778 9.534262 10.991852 4.904229 6.377864 4.616166 4.118131 2.181546 7.324421 7.073030 3.430289 2.726211 8.689431 8.467510 9.204419 1.104205 5.564567 4.818978 6.672802 3.754687 2.522250 0.000000 7.094873 10.000745 9.537723 10.992005 4.904152 6.377833 4.116500 4.617519 2.181517 7.322567 7.074998 2.723757 3.432199 8.687931 8.469232 9.204533 1.104168 4.816491 5.566611 6.676457 2.517604 3.757826 1.788240 0.000000 6.437646 9.554947 9.969139 10.988777 4.873289 6.350180 4.350430 4.347010 2.175005 7.041072 7.311919 3.086983 3.082219 8.455508 8.672880 9.194185 1.107384 5.181412 5.176325 7.132072 3.199501 3.191271 1.780517 1.780596 0.000000 0.5236585 0.1747411 0.1375678 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= 206 206 206 207 207 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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= 9045 NPrTT= 43742 LenC2= 7466 LenP2D= 23223. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 3.73D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 205 206 206 206 206 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -2339.10434448261 -2339.14462421230 -0.040279729692 -2339.28882117480 -0.144196962498 -2338.88717467910 0.401646495702 -2339.33580779426 -0.448633115165 -2339.37507026018 -0.039262465915 -2339.37627124265 -0.001200982470 -2339.37636613749 -0.000094894846 -2339.37637867079 -0.000012533299 -2339.37638055816 -0.000001887365 -2339.37652990234 -0.000149344184 -2339.37653047885 -0.000000576507 -2339.37653040544 0.000000073410 -2339.37653051144 -0.000000106007 -2339.37653051461 -0.000000003163 -2339.37653051492 -0.000000000310 -2339.37653051499 -0.000000000074 -2339.37653051500 -0.000000000006 -2339.37653051 18 2.332883779839e+03 -8.731382297648e+03 2.459614208195e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339664. IVT= 163788 IEndB= 163788 NGot= 939524096 MDV= 654436053 LenX= 654436053 LenY= 654388088 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.32422062e+00 -3.41949903e-01 3.06611666e-04 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 17 17 17 17 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.013721741 0.026841554 0.000009243 -0.015685380 0.023835148 0.000010760 -0.018908294 -0.031484167 -0.000000562 -0.030147845 -0.000269209 -0.000024478 0.008483179 0.003126356 0.000084787 -0.011749434 -0.007242471 0.000005572 0.001974262 0.000164318 -0.012330660 0.002024042 0.000144457 0.012237815 0.014690044 -0.002179837 -0.000052623 -0.003853527 -0.012196029 -0.000053169 -0.001159405 -0.003276162 -0.000020183 -0.003597072 -0.000006954 -0.008105261 -0.003626459 -0.000007129 0.008234869 0.004712926 -0.003266156 -0.000026816 0.017361054 0.011912202 -0.000035513 0.003283431 -0.005234352 0.000101049 0.008119106 -0.003785511 -0.000078535 -0.005091519 0.000213143 -0.003553334 -0.005113823 0.000210648 0.003615521 0.001865581 -0.001718057 0.000002422 0.004679946 -0.000503565 -0.004592253 0.004616470 -0.000511547 0.004484633 0.003615228 -0.000404455 0.005346868 0.003570859 -0.000344482 -0.005321478 0.006214891 0.005982258 0.000061324 0.031484167 0.008973926 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2339.39255783289 -2339.39259165429 -0.000033821397 -2339.39258820511 0.000003449179 -2339.39259355156 -0.000005346446 -2339.39259365117 -0.000000099615 -2339.39259370146 -0.000000050286 -2339.39259370348 -0.000000002024 -2339.39259370390 -0.000000000421 -2339.39259370398 -0.000000000078 -2339.39259370392 0.000000000063 -2339.39259370 10 2.331635055966e+03 -8.656280442755e+03 2.422795447100e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339664. IVT= 163788 IEndB= 163788 NGot= 939524096 MDV= 654436053 LenX= 654436053 LenY= 654388088 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= 23871 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V -100.728459 -100.727876 -100.725420 -100.723006 -10.004946 -10.004378 -9.998321 -9.998083 -9.958882 -9.946435 -9.932427 -9.927523 -9.918710 -9.918694 -9.914235 -9.914219 -9.900829 -9.207264 -9.206715 -9.204339 -9.201879 -7.033781 -7.033231 -7.030588 -7.028142 -7.019169 -7.018643 -7.018237 -7.017663 -7.016250 -7.015590 -7.013965 -7.012949 -0.869205 -0.826222 -0.811914 -0.791621 -0.783017 -0.768014 -0.725230 -0.689510 -0.685349 -0.677179 -0.631151 -0.580494 -0.568583 -0.559887 -0.530655 -0.486849 -0.481670 -0.456342 -0.430086 -0.429129 -0.417787 -0.415055 -0.401700 -0.397629 -0.383074 -0.381564 -0.370697 -0.367404 -0.352196 -0.344488 -0.324586 -0.323400 -0.316883 -0.308597 -0.304310 -0.300763 -0.296483 -0.284960 -0.281888 -0.267478 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-0.06365 -0.01386 -0.06678 0.01620 -0.00006 -0.00030 -0.01300 -0.00349 0.00030 -0.00240 -0.00004 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74385 1.22399 0.97505 1.00945 1.09573 0.92193 1.79874 1.78616 1.80225 0.22731 0.22847 0.22751 0.87618 0.71390 0.91499 0.83995 0.63075 0.95618 0.74385 1.22399 0.97508 1.00949 1.09763 0.91725 1.79771 1.78693 1.80241 0.22740 0.22843 0.22759 0.86314 0.72373 0.91640 0.81932 0.63962 0.95955 0.74385 1.22400 0.97490 1.00980 1.09430 0.92266 1.79967 1.78504 1.80252 0.22725 0.22865 0.22767 0.88763 0.69890 0.91680 0.87213 0.61237 0.96736 0.74385 1.22399 0.97506 1.00954 1.09780 0.91430 1.78030 1.80429 1.80246 0.22905 0.22674 0.22758 0.63813 0.94863 0.91705 0.52310 0.92852 0.95907 1.17433 0.81392 0.74832 0.45085 0.87971 0.80195 0.92418 -0.14217 0.23920 -0.16592 1.17436 0.81381 0.75379 0.41900 0.92049 0.89595 0.78066 -0.13665 -0.29201 0.23013 1.17440 0.81400 0.75355 0.54597 0.92222 0.75720 0.92743 0.06587 0.24099 0.15061 1.17440 0.81400 0.75354 0.54599 0.92225 0.75721 0.92742 0.06579 0.24103 0.15077 1.17444 0.81405 0.75934 0.39542 0.90279 0.74595 0.91617 -0.12728 0.20526 -0.22043 1.17444 0.81381 0.73410 0.75034 0.88600 0.81342 0.84841 0.02300 0.04957 0.25442 1.17437 0.81396 0.75264 0.53735 0.89988 0.94346 0.77763 0.07040 0.19851 0.22342 1.17440 0.81406 0.75220 0.54808 0.91813 0.76355 0.92863 0.09311 0.24778 0.13440 1.17440 0.81406 0.75217 0.54818 0.91815 0.76358 0.92864 0.09236 0.24771 0.13408 1.17440 0.81390 0.73438 0.67502 0.88530 0.81468 0.85676 -0.08828 -0.08269 0.24220 1.17443 0.81393 0.74073 0.66149 0.91382 0.79420 0.84435 -0.00711 -0.10123 0.24560 1.17440 0.81393 0.73218 0.71367 0.77925 0.92063 0.86002 -0.03790 -0.09198 0.23930 1.17419 0.81433 0.72359 0.73074 0.86966 0.92652 0.93577 0.14443 0.23385 0.25118 0.51480 0.24184 0.51480 0.24184 0.50815 0.20658 0.51562 0.25101 0.51561 0.25104 0.50974 0.26370 0.50979 0.26371 0.50624 0.25401 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 Cl Cl Cl Cl C C C C C C C C C C C C C H H H H H H H H 0.027613 0.040477 0.004485 0.050543 0.275638 0.440470 -0.352243 -0.352385 0.434276 -0.347500 -0.391611 -0.374328 -0.373323 -0.025667 -0.080215 -0.103484 -0.804264 0.243359 0.243355 0.285264 0.233375 0.233353 0.226560 0.226499 0.239749 0.00000 1.46680436e+00 -3.70589000e-01 4.16519284e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7282 -0.9419 0.0011 3.8454 -120.2919 -130.7055 -120.7597 -1.1764 0.0063 -0.0066 3.6271 -6.7865 3.1593 -1.1764 0.0063 -0.0066 315.5367 -35.8573 -0.0171 73.0992 -6.0982 0.0298 90.1423 -12.8612 0.0156 -0.0179 -7060.5480 -2025.0505 -364.0781 -48.9531 0.1851 -23.0665 0.0812 -0.0597 0.0321 -1612.6391 -1259.0289 -425.2405 -0.0361 0.1065 -17.3445 0 -2339.3925937 5.073E-9 2.177E-4 2.6966903,-5.0455818,2.3488915,-0.8746515,0.0046724,-0.0048892 C01 [X(C13H8Cl4)] 1.4668044 -0.370589 0.0004165 @ 0.000071624 0.000159176 0.000002217 0.000174879 -0.000232798 0.000000613 -0.000109965 -0.000400008 -0.000000231 0.000483399 0.000029537 0.000001308 -0.000242094 -0.000207519 -0.000000497 0.000548004 0.000547741 0.000005175 -0.000069464 0.000068193 0.000017524 -0.000071738 0.000064708 -0.000018213 -0.000107456 0.000063950 0.000003489 -0.000431039 -0.000430649 -0.000007573 -0.000097626 -0.000611599 0.000002350 0.000101962 -0.000043751 -0.000056461 0.000105805 -0.000044382 0.000053009 0.000140067 0.000369070 -0.000003457 0.000273681 0.000856268 -0.000003136 -0.000672338 -0.000224638 0.000003473 -0.000129499 0.000005235 0.000000467 0.000041245 -0.000016851 0.000020117 0.000041637 -0.000016692 -0.000020604 -0.000027024 0.000070249 0.000000490 -0.000019302 0.000016792 0.000032642 -0.000018887 0.000017251 -0.000031629 0.000008958 -0.000015668 -0.000073224 0.000009433 -0.000016630 0.000072796 -0.000004264 -0.000006984 -0.000000645 297.9510999999998 AuxInfo=1/0/N:17,12,13,7,8,11,9,5,6,15,10,16,14,3,1,4,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:25ClClClClC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s5;s5;s5;;s1s6;s6;s7s9;s8s9;s2s10;s3s11;s4s14s15;s9;s7;s8;s11;s12;s13;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000177651 EM64L-G09RevD.01 14-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C13H8Cl4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 297.9510999999998 0 1 AuxInfo=1/0/N:17,12,13,7,8,11,9,5,6,15,10,16,14,3,1,4,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:25ClClClClC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s5;s5;s5;;s1s6;s6;s7s9;s8s9;s2s10;s3s11;s4s14s15;s9;s7;s8;s11;s12;s13;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3369.inp" -scrdir="/scratch/" chk=000177651-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 000177651 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 35 35 35 35 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 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 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000856 0.000213 0.010180 0.002399 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.379319e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1562.4573162207 218 488 218 77 77 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 25 25 25 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 0 297.9510999999998 AuxInfo=1/0/N:17,12,13,7,8,11,9,5,6,15,10,16,14,3,1,4,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:25ClClClClC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s5;s5;s5;;s1s6;s6;s7s9;s8s9;s2s10;s3s11;s4s14s15;s9;s7;s8;s11;s12;s13;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.221822 0.000000 6.421737 5.586401 0.000000 5.580312 3.221652 3.254487 0.000000 3.120504 5.354063 5.274943 6.159545 0.000000 2.786785 4.126715 4.102760 4.659552 1.500522 0.000000 3.724305 6.118710 6.007997 6.987177 1.417070 2.534357 0.000000 3.725571 6.119459 6.007144 6.987190 1.417109 2.534365 2.439838 0.000000 5.130382 7.980076 7.808057 9.021685 2.863974 4.364295 2.465826 2.465824 0.000000 1.806909 2.797659 4.614898 4.116331 2.560634 1.418339 3.445487 3.446056 5.278963 0.000000 4.095007 4.618733 2.768384 4.110533 2.517590 1.415315 3.386467 3.385823 5.192974 2.429147 0.000000 4.693032 7.394431 7.238835 8.379264 2.454845 3.831005 1.411640 2.815125 1.418701 4.727856 4.648536 0.000000 4.693994 7.395005 7.238103 8.379235 2.454842 3.830976 2.815128 1.411595 1.418745 4.728229 4.648040 2.431422 0.000000 2.794444 1.801547 4.115496 2.798896 3.859093 2.469548 4.716674 4.717079 6.656348 1.416187 2.817187 6.059904 6.060177 0.000000 4.615240 4.099026 1.807037 2.797208 3.819780 2.457021 4.663241 4.662749 6.577598 2.808332 1.406353 5.987647 5.987232 2.437060 0.000000 4.116388 2.789533 2.806238 1.799877 4.359780 2.859681 5.224668 5.224647 7.222409 2.453679 2.450503 6.604110 6.604055 1.417016 1.412574 0.000000 6.447591 9.418888 9.241362 10.540429 4.382470 5.882910 3.859394 3.859309 1.518769 6.763043 6.682033 2.557477 2.557403 8.153467 8.075748 8.741178 0.000000 3.875017 5.923068 5.839258 6.697948 2.178421 2.743753 1.095866 3.434505 3.454523 3.481224 3.441722 2.176584 3.910980 4.577692 4.538166 5.029396 4.732926 0.000000 3.877149 5.924402 5.837663 6.697930 2.178443 2.743726 3.434492 1.095869 3.454539 3.482183 3.440558 3.910981 2.176558 4.578390 4.537225 5.029313 4.732830 4.342443 0.000000 4.956791 5.711930 2.879573 4.963771 2.708837 2.170364 3.408085 3.406990 4.959786 3.421771 1.093221 4.482689 4.481839 3.910383 2.166591 3.436451 6.368881 3.554145 3.552250 0.000000 5.427813 8.099201 7.932432 9.094165 3.443494 4.704471 2.171654 3.911899 2.177902 5.538102 5.457057 1.096811 3.428333 6.824344 6.748536 7.359416 2.761856 2.496991 5.007762 5.255625 0.000000 5.429312 8.100157 7.931262 9.094142 3.443505 4.704449 3.911906 2.171622 2.177942 5.538690 5.456324 3.428328 1.096817 6.824798 6.747901 7.359350 2.761711 5.007766 2.496976 5.254352 4.339210 0.000000 7.099340 10.003778 9.534262 10.991852 4.904229 6.377863 4.616166 4.118131 2.181546 7.324420 7.073030 3.430288 2.726211 8.689430 8.467509 9.204418 1.104205 5.564566 4.818978 6.672801 3.754687 2.522250 0.000000 7.094873 10.000746 9.537723 10.992006 4.904153 6.377834 4.116500 4.617519 2.181517 7.322567 7.074998 2.723757 3.432200 8.687931 8.469232 9.204534 1.104168 4.816492 5.566611 6.676457 2.517605 3.757826 1.788240 0.000000 6.437645 9.554947 9.969138 10.988777 4.873289 6.350180 4.350430 4.347010 2.175005 7.041071 7.311919 3.086982 3.082219 8.455507 8.672880 9.194185 1.107384 5.181412 5.176325 7.132072 3.199502 3.191271 1.780517 1.780597 0.000000 C13H8Cl4 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 0 297.9510999999998 AuxInfo=1/0/N:17,12,13,7,8,11,9,5,6,15,10,16,14,3,1,4,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:25ClClClClC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s5;s5;s5;;s1s6;s6;s7s9;s8s9;s2s10;s3s11;s4s14s15;s9;s7;s8;s11;s12;s13;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.5236585 0.1747411 0.1375678 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= 9045 NPrTT= 43742 LenC2= 7466 LenP2D= 23223. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 3.73D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 206 206 206 206 206 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -2339.15423576718 -2339.18538975771 -0.031153990531 -2339.29873162626 -0.113341868546 -2339.02117679143 0.277554834822 -2339.36716014683 -0.345983355394 -2339.39029577223 -0.023135625405 -2339.39224437275 -0.001948600512 -2339.39243712332 -0.000192750570 -2339.39244678670 -0.000009663379 -2339.39244898711 -0.000002200419 -2339.39259769995 -0.000148712833 -2339.39259817875 -0.000000478799 -2339.39259795460 0.000000224147 -2339.39259828522 -0.000000330618 -2339.39259829201 -0.000000006790 -2339.39259829250 -0.000000000488 -2339.39259829265 -0.000000000150 -2339.39259829259 0.000000000052 -2339.39259829259 0.000000000007 -2339.39259829 19 2.331635062680e+03 -8.656280444163e+03 2.422795466969e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340016. IVT= 164140 IEndB= 164140 NGot= 939524096 MDV= 654435701 LenX= 654435701 LenY= 654387736 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= 23871 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290183652. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.39D-14 1.28D-09 XBig12= 4.66D+02 1.03D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.39D-14 1.28D-09 XBig12= 7.63D+01 1.43D+00. 75 vectors produced by pass 2 Test12= 1.39D-14 1.28D-09 XBig12= 5.97D-01 1.30D-01. 75 vectors produced by pass 3 Test12= 1.39D-14 1.28D-09 XBig12= 1.48D-03 4.75D-03. 66 vectors produced by pass 4 Test12= 1.39D-14 1.28D-09 XBig12= 6.47D-07 8.90D-05. 22 vectors produced by pass 5 Test12= 1.39D-14 1.28D-09 XBig12= 1.27D-10 1.30D-06. 3 vectors produced by pass 6 Test12= 1.39D-14 1.28D-09 XBig12= 2.22D-14 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 391 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 264.082 -6.242 168.384 0.013 0.026 109.991 436.728 -15.223 322.999 0.030 0.075 212.800 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1519.200S 2017-09-14T14:25:01.000+02:00 -100.72846 -100.72787 -100.72542 -100.72301 -10.00495 -10.00438 -9.99832 -9.99808 -9.95888 -9.94643 -9.93243 -9.92753 -9.91871 -9.91870 -9.91424 -9.91422 -9.90083 -9.20726 -9.20671 -9.20433 -9.20188 -7.03378 -7.03323 -7.03058 -7.02814 -7.01917 -7.01864 -7.01823 -7.01766 -7.01625 -7.01559 -7.01396 -7.01295 -0.86920 -0.82622 -0.81191 -0.79162 -0.78302 -0.76801 -0.72523 -0.68951 -0.68535 -0.67718 -0.63115 -0.58049 -0.56858 -0.55989 -0.53066 -0.48685 -0.48167 -0.45634 -0.43009 -0.42913 -0.41779 -0.41505 -0.40170 -0.39763 -0.38308 -0.38157 -0.37070 -0.36740 -0.35220 -0.34449 -0.32459 -0.32340 -0.31688 -0.30860 -0.30431 -0.30076 -0.29648 -0.28496 -0.28189 -0.26748 -0.24234 -0.23657 -0.23341 -0.22650 -0.08517 -0.07782 -0.07439 -0.05003 -0.04737 -0.03195 0.00285 0.00982 0.05818 0.07939 0.08171 0.09053 0.12111 0.12711 0.13975 0.14117 0.14816 0.16172 0.16203 0.16852 0.18831 0.18863 0.19349 0.20186 0.21579 0.24071 0.24106 0.24256 0.26092 0.27943 0.28409 0.28453 0.30192 0.30343 0.32513 0.32642 0.33192 0.33930 0.34483 0.34847 0.34886 0.35089 0.36140 0.37366 0.37788 0.38233 0.38310 0.39270 0.40285 0.40654 0.41449 0.42817 0.43513 0.45005 0.45882 0.47112 0.48111 0.48501 0.50251 0.51503 0.52574 0.52760 0.54747 0.55412 0.59893 0.60256 0.63124 0.63252 0.63878 0.64134 0.64467 0.66833 0.67022 0.67984 0.70049 0.71682 0.72315 0.73558 0.75677 0.75700 0.76422 0.80036 0.82318 0.86189 0.88549 0.89553 0.91974 0.92375 0.93838 0.94335 0.96186 0.96412 1.00196 1.01775 1.03145 1.06157 1.07535 1.11114 1.13510 1.15838 1.16502 1.17841 1.21301 1.23813 1.27931 1.33318 1.36351 1.47248 5.81962 5.82928 5.85358 5.85995 5.86418 5.87669 5.88778 5.88850 5.89980 5.90904 5.92525 5.98614 8.65598 8.81460 8.89137 8.94531 22.21816 22.39605 22.50572 22.53184 22.56254 22.57311 22.62033 22.64133 22.64403 22.65885 22.68730 22.76302 22.77764 217.54217 217.72088 217.80941 217.86129 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 Cl Cl Cl Cl C C C C C C C C C C C C C H H H H H H H H 0.027634 0.040490 0.004487 0.050536 0.275538 0.440496 -0.352207 -0.352349 0.434329 -0.347521 -0.391584 -0.374362 -0.373358 -0.025734 -0.080220 -0.103429 -0.804265 0.243359 0.243354 0.285250 0.233385 0.233363 0.226560 0.226500 0.239748 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl Cl Cl C C C C C C C C C C C C C 0.027634 0.040490 0.004487 0.050536 0.275538 0.440496 -0.108849 -0.108995 0.434329 -0.347521 -0.106335 -0.140977 -0.139994 -0.025734 -0.080220 -0.103429 -0.111457 0.00000 -1.45721114e+00 -4.07044230e-01 -4.16753310e-04 2.64082426e+02 -6.24231514e+00 1.68383654e+02 1.30557207e-02 2.58787833e-02 1.09990646e+02 -38.0865 -3.1997 0.0018 0.0030 0.0031 2.5624 6.6490 21.4863 41.8626 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 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 -38.0641 21.0244 41.8427 42.9708 77.1809 86.7081 151.0902 174.4141 198.0296 204.4877 210.2095 236.1856 257.2124 317.3999 323.3441 327.8618 337.6682 399.2829 400.5923 469.9069 489.1008 536.8673 550.6586 584.3498 614.0677 638.4935 647.4384 726.1216 737.2216 766.2633 784.6608 825.0251 834.2580 847.3379 884.2494 951.8705 971.6704 986.5579 1004.5951 1020.9738 1046.8793 1098.9480 1121.0785 1167.8098 1193.6959 1221.9735 1267.7020 1304.2819 1320.1209 1341.5852 1356.1283 1396.7667 1400.6520 1400.9446 1469.7484 1473.0300 1507.3241 1526.3560 1572.0036 1574.6914 1623.5992 2976.5863 3058.1458 3086.5520 3121.4553 3122.9639 3145.1950 3150.7154 3172.2971 3.7347 1.0302 9.3224 5.8506 31.5906 9.6523 4.5987 13.0615 25.8505 7.7042 34.5365 12.0267 6.1132 24.0932 4.9303 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