Gaussian 09 GINC-KIMIK2159 CBGUSER 000121219 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 285.01999999999987 0 1 AuxInfo=1/0/N:16,18,12,13,10,11,15,17,14,1,2,8,7,9,4,5,6,3/E:(3,4)(5,6)(10,11)(16,17)/CRV:1.3,2.3,7.3,8.3,9.3,15.1,16.1,17.1/rA:29ClClOO1O1O1NNNCCCCC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s7;s5s6;s7;s7;s1s10;s2s11;s4s8;s3s14;s15;s3s9;s16s17;s10;s10;s11;s11;s8;s12;s12;s13;s13;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31624.inp" -scrdir="/scratch/" chk=000121219.chk nprocshared=12 mem=21GB #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 000121219 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 35 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 3 3 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 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 1 2 3 3 4 5 6 7 7 7 8 8 9 10 10 10 11 11 11 12 12 13 13 14 15 16 16 17 18 12 13 15 17 14 9 9 8 10 11 14 23 17 12 19 20 13 21 22 24 25 26 27 15 16 18 28 18 29 1.7797 1.7798 1.3376 1.3588 1.2325 1.2664 1.2664 1.3944 1.4615 1.4614 1.3915 1.016 1.3962 1.5208 1.0974 1.0987 1.5208 1.0986 1.0975 1.0948 1.0936 1.0934 1.0947 1.4704 1.3445 1.4153 1.0805 1.3756 1.081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 8 8 10 7 7 14 5 5 6 7 7 7 12 12 19 7 7 7 13 13 21 1 1 1 10 10 24 2 2 2 11 11 26 4 4 8 3 3 14 15 15 18 3 3 9 16 16 17 3 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 17 10 11 11 14 23 23 6 17 17 12 19 20 19 20 20 13 21 22 21 22 22 10 24 25 24 25 25 11 26 27 26 27 27 8 15 15 14 16 16 18 28 28 9 18 18 17 29 29 104.8283 109.8474 109.9339 110.7606 118.8334 118.7017 122.4615 120.1483 119.9232 119.9286 109.9997 109.4194 111.0279 109.1476 109.7981 107.3916 110.0043 110.9908 109.5088 109.9682 108.9686 107.3392 110.2902 107.447 105.8481 111.4541 112.9032 108.6058 110.2899 105.7913 107.5535 112.88 111.4482 108.5898 122.3808 122.1618 115.4448 116.1554 113.8714 129.9732 104.6103 127.9766 127.4132 115.5101 110.5601 133.9299 106.13 127.2491 126.6209 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 15 15 10 10 11 11 8 8 8 11 11 11 8 8 8 10 10 10 7 7 23 23 5 5 6 6 7 7 7 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 4 4 8 8 3 3 14 14 15 15 28 28 3 3 9 9 3 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 17 17 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 17 17 17 17 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 14 16 9 18 14 23 14 23 12 19 20 12 19 20 13 21 22 13 21 22 4 15 4 15 3 18 3 18 1 24 25 1 24 25 1 24 25 2 26 27 2 26 27 2 26 27 3 16 3 16 18 28 18 28 17 29 17 29 16 29 16 29 -179.9972 0.0064 -179.9694 -0.0002 119.9981 -60.6498 -117.8766 61.4755 -57.29 -177.1855 64.4508 -178.9223 61.1822 -57.1815 59.5074 -62.4263 179.2411 -178.9112 59.1551 -59.1774 0.0006 178.7366 -179.3258 -0.5899 179.955 -0.005 -0.0642 179.9758 -179.3307 -60.0721 62.4875 -59.2703 59.9883 -177.4521 58.1991 177.4576 -59.9827 -179.3281 -61.2331 61.284 -56.7888 61.3062 -176.1767 60.6102 178.7052 -58.7777 178.7437 -1.2607 0.0047 -179.9997 -0.0098 179.9904 179.9945 -0.0053 0.0089 179.9888 -179.9913 -0.0114 -0.0056 -179.9856 179.9559 -0.0241 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 174 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= 9591 NPrTT= 47995 LenC2= 8136 LenP2D= 25824. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.48D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00039 0.00317 0.00489 0.00677 0.01157 0.01236 0.01399 0.01584 0.01743 0.01806 0.02052 0.02096 0.02191 0.02359 0.02553 0.03150 0.04487 0.04577 0.04675 0.04918 0.05528 0.05617 0.05640 0.05873 0.05980 0.08978 0.09207 0.09782 0.12514 0.12805 0.15181 0.15363 0.15860 0.16000 0.16006 0.16029 0.16149 0.19086 0.20456 0.21113 0.21764 0.21949 0.22290 0.22479 0.22709 0.23340 0.23688 0.24977 0.25023 0.25085 0.25285 0.27176 0.27773 0.30283 0.30494 0.30550 0.33771 0.33962 0.33980 0.34256 0.34282 0.34375 0.34418 0.34489 0.35866 0.35927 0.36515 0.36776 0.37538 0.42623 0.44929 0.45554 0.46052 0.46317 0.49940 0.51482 0.52119 0.53270 0.76533 0.77309 0.89594 RFO step: Lambda=-3.02625680D-08. 1 2 3 0.00206220 0.00000203 0.00000000 0.00000634 0.00000615 0.00000615 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 3.57153 3.57141 2.67526 2.64009 2.38826 2.44879 2.43936 2.66044 2.80196 2.80179 2.63366 1.95042 2.72293 2.90196 2.08491 2.10085 2.90194 2.10096 2.08490 2.07538 2.07668 2.07668 2.07533 2.81096 2.63290 2.71415 2.05459 2.62704 2.05363 1.84127 1.98946 1.98954 2.09995 2.12600 2.07995 2.07723 2.19255 2.02236 2.06828 1.91302 1.89187 1.95418 1.91019 1.91622 1.87755 1.91290 1.95454 1.89150 1.91649 1.90989 1.87769 1.89786 1.86199 1.84938 1.95554 1.96562 1.92709 1.89800 1.84920 1.86216 1.96576 1.95518 1.92720 2.19363 2.10236 1.98719 2.07368 1.91572 2.29379 1.87322 2.17863 2.23134 2.05368 1.94112 2.28839 1.85345 2.23707 2.19267 3.14151 0.00017 -3.14158 -0.00016 1.88960 -1.25105 -1.89078 1.25175 -1.40439 2.79486 0.72649 2.42006 0.33612 -1.73224 1.40122 -0.73017 -2.79867 -2.42326 1.72853 -0.33997 0.00118 -3.14068 -3.14135 -0.00002 -3.14147 0.00035 0.00016 -3.14121 3.09989 -1.12948 1.05565 -1.11064 0.94317 3.12830 0.94648 3.00029 -1.09776 -3.10135 -1.05715 1.12795 -0.94739 1.09681 -3.00127 1.10989 -3.12910 -0.94400 -3.13995 0.00134 0.00190 -3.14000 -0.00011 3.14151 -3.14142 0.00020 0.00001 -3.14155 3.14158 0.00002 0.00010 -3.14153 3.14148 -0.00014 -0.00001 0.00000 0.00001 -0.00004 -0.00001 0.00000 0.00002 -0.00002 -0.00004 -0.00001 0.00003 0.00000 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00005 0.00010 0.00002 -0.00013 -0.00002 0.00001 0.00001 -0.00007 0.00003 0.00005 0.00012 -0.00001 0.00002 -0.00010 0.00000 0.00010 -0.00006 0.00004 0.00001 0.00002 0.00004 0.00002 0.00003 0.00001 -0.00001 0.00011 0.00001 0.00003 0.00000 0.00012 0.00004 0.00009 -0.00020 -0.00017 0.00007 0.00010 0.00002 -0.00002 0.00000 0.00017 -0.00016 0.00006 -0.00005 -0.00002 -0.00001 0.00011 -0.00007 0.00000 -0.00001 0.00001 -0.00004 -0.00012 0.00006 -0.00009 0.00002 0.00011 0.00000 -0.00010 0.00001 0.00000 0.00009 0.00003 -0.00003 -0.00012 0.00012 0.00001 -0.00012 -0.00010 0.00023 0.00006 0.00011 -0.00017 0.00005 0.00000 -0.00004 -0.00006 -0.00002 0.00009 0.00006 0.00009 -0.00007 -0.00013 0.00070 0.00079 0.00070 0.00079 0.00148 0.00154 0.00162 0.00134 0.00140 0.00148 -0.00007 -0.00009 0.00001 0.00006 0.00004 0.00013 0.00020 -0.00001 0.00011 -0.00009 -0.00002 0.00006 -0.00004 0.00004 0.00085 0.00086 0.00097 0.00073 0.00074 0.00085 0.00067 0.00068 0.00079 -0.00039 -0.00039 -0.00034 -0.00041 -0.00041 -0.00036 -0.00046 -0.00046 -0.00041 0.00010 0.00006 0.00030 0.00026 -0.00002 -0.00001 0.00002 0.00003 -0.00006 0.00004 -0.00008 0.00003 0.00012 0.00003 0.00005 -0.00005 -0.00003 0.00001 0.00002 -0.00006 0.00000 0.00000 0.00002 -0.00005 -0.00017 -0.00006 0.00003 0.00001 0.00005 0.00007 0.00000 0.00001 0.00007 -0.00005 0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00005 0.00003 -0.00005 -0.00001 -0.00001 -0.00001 -0.00003 0.00016 0.00020 0.00015 0.00006 0.00004 -0.00010 0.00000 0.00002 -0.00003 0.00011 -0.00007 0.00007 -0.00005 -0.00003 -0.00003 0.00010 -0.00011 0.00006 -0.00006 0.00005 -0.00004 0.00005 0.00005 -0.00009 0.00001 -0.00003 0.00002 0.00002 0.00002 -0.00004 -0.00005 0.00011 -0.00006 0.00000 0.00001 -0.00001 -0.00004 0.00002 0.00002 -0.00003 0.00010 -0.00006 0.00001 0.00003 -0.00004 0.00002 -0.00007 0.00005 -0.00016 -0.00036 0.00026 0.00050 0.00056 0.00048 0.00130 0.00122 0.00091 0.00095 0.00099 0.00009 0.00013 0.00017 0.00052 0.00060 0.00067 0.00133 0.00141 0.00148 -0.00016 0.00001 -0.00008 0.00009 0.00011 -0.00018 0.00019 -0.00011 -0.00001 0.00007 0.00008 -0.00006 0.00003 0.00004 -0.00015 -0.00006 -0.00005 0.00016 0.00017 0.00014 0.00005 0.00005 0.00002 0.00000 0.00000 -0.00003 -0.00035 -0.00011 -0.00051 -0.00028 0.00009 0.00010 -0.00013 -0.00012 0.00021 -0.00005 0.00020 -0.00007 -0.00045 -0.00019 -0.00017 0.00009 0.00002 0.00012 0.00004 -0.00019 -0.00002 0.00000 0.00003 -0.00012 -0.00014 -0.00001 0.00016 0.00000 0.00006 -0.00003 0.00000 0.00010 0.00001 -0.00001 0.00003 0.00001 0.00003 0.00000 0.00003 -0.00004 0.00002 0.00006 0.00000 0.00002 -0.00001 0.00008 0.00025 0.00033 -0.00002 -0.00011 0.00011 0.00000 0.00002 0.00001 -0.00003 0.00028 -0.00023 0.00013 -0.00010 -0.00005 -0.00005 0.00021 -0.00018 0.00006 -0.00007 0.00005 -0.00008 -0.00007 0.00010 -0.00018 0.00002 0.00008 0.00003 -0.00008 0.00003 -0.00005 0.00004 0.00014 -0.00008 -0.00012 0.00012 0.00000 -0.00017 -0.00008 0.00025 0.00002 0.00020 -0.00023 0.00006 0.00002 -0.00008 -0.00005 -0.00009 0.00013 -0.00011 -0.00026 0.00019 0.00037 0.00126 0.00127 0.00201 0.00202 0.00239 0.00248 0.00261 0.00144 0.00153 0.00166 0.00046 0.00052 0.00069 0.00138 0.00144 0.00161 0.00004 0.00000 0.00003 0.00000 0.00010 -0.00012 0.00015 -0.00007 0.00084 0.00094 0.00106 0.00067 0.00077 0.00089 0.00052 0.00062 0.00074 -0.00023 -0.00023 -0.00020 -0.00036 -0.00036 -0.00033 -0.00046 -0.00046 -0.00044 -0.00025 -0.00005 -0.00021 -0.00002 0.00007 0.00010 -0.00011 -0.00009 0.00015 -0.00001 0.00013 -0.00004 -0.00033 -0.00017 -0.00012 0.00004 3.57156 3.57153 2.67529 2.63990 2.38824 2.44880 2.43939 2.66031 2.80182 2.80178 2.63382 1.95041 2.72299 2.90193 2.08492 2.10096 2.90195 2.10094 2.08493 2.07538 2.07670 2.07667 2.07536 2.81092 2.63291 2.71421 2.05460 2.62706 2.05362 1.84136 1.98970 1.98987 2.09994 2.12589 2.08006 2.07723 2.19257 2.02237 2.06825 1.91330 1.89165 1.95430 1.91009 1.91617 1.87750 1.91311 1.95436 1.89156 1.91643 1.90995 1.87761 1.89779 1.86210 1.84920 1.95556 1.96570 1.92712 1.89792 1.84923 1.86211 1.96580 1.95531 1.92712 2.19351 2.10249 1.98719 2.07351 1.91564 2.29404 1.87324 2.17884 2.23111 2.05374 1.94114 2.28830 1.85340 2.23698 2.19280 3.14141 -0.00010 -3.14138 0.00020 1.89086 -1.24979 -1.88877 1.25376 -1.40200 2.79734 0.72911 2.42150 0.33765 -1.73058 1.40169 -0.72965 -2.79798 -2.42188 1.72997 -0.33836 0.00122 -3.14068 -3.14131 -0.00003 -3.14137 0.00023 0.00031 -3.14128 3.10073 -1.12855 1.05670 -1.10997 0.94393 3.12919 0.94701 3.00091 -1.09702 -3.10158 -1.05738 1.12775 -0.94775 1.09645 -3.00160 1.10943 -3.12956 -0.94443 -3.14020 0.00128 0.00169 -3.14002 -0.00004 -3.14158 -3.14153 0.00011 0.00016 -3.14157 -3.14148 -0.00002 -0.00023 3.14149 3.14136 -0.00011 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000009 0.008154 0.002062 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.248971e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 3 4 5 6 7 7 7 8 8 9 10 10 10 11 11 11 12 12 13 13 14 15 16 16 17 18 12 13 15 17 14 9 9 8 10 11 14 23 17 12 19 20 13 21 22 24 25 26 27 15 16 18 28 18 29 1.89 1.8899 1.4157 1.3971 1.2638 1.2958 1.2909 1.4078 1.4827 1.4826 1.3937 1.0321 1.4409 1.5356 1.1033 1.1117 1.5356 1.1118 1.1033 1.0982 1.0989 1.0989 1.0982 1.4875 1.3933 1.4363 1.0872 1.3902 1.0867 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 8 8 10 7 7 14 5 5 6 7 7 7 12 12 19 7 7 7 13 13 21 1 1 1 10 10 24 2 2 2 11 11 26 4 4 8 3 3 14 15 15 18 3 3 9 16 16 17 3 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 17 10 11 11 14 23 23 6 17 17 12 19 20 19 20 20 13 21 22 21 22 22 10 24 25 24 25 25 11 26 27 26 27 27 8 15 15 14 16 16 18 28 28 9 18 18 17 29 29 105.4973 113.9874 113.9923 120.3184 121.8111 119.1723 119.0167 125.6237 115.8729 118.5035 109.6078 108.3964 111.9661 109.4457 109.7915 107.5759 109.6013 111.9867 108.3747 109.807 109.4288 107.5836 108.7393 106.6844 105.9616 112.044 112.6218 110.4144 108.7472 105.9516 106.6939 112.6297 112.0235 110.4207 125.6858 120.4566 113.8576 118.8128 109.7628 131.4244 107.3273 124.8265 127.8462 117.6672 111.2179 131.1149 106.1947 128.1746 125.6307 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 15 15 10 10 11 11 8 8 8 11 11 11 8 8 8 10 10 10 7 7 23 23 5 5 6 6 7 7 7 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 4 4 8 8 3 3 14 14 15 15 28 28 3 3 9 3 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 15 15 17 17 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 17 17 17 17 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 14 16 9 18 14 23 14 23 12 19 20 12 19 20 13 21 22 13 21 22 4 15 4 15 3 18 3 18 1 24 25 1 24 25 1 24 25 2 26 27 2 26 27 2 26 27 3 16 3 16 18 28 18 28 17 29 17 29 16 29 16 179.9955 0.0096 -179.9991 -0.0093 108.2664 -71.68 -108.3337 71.7199 -80.4656 160.1334 41.6251 138.6594 19.2584 -99.2499 80.2842 -41.8356 -160.3518 -138.8425 99.0377 -19.4786 0.0677 -179.9479 -179.9858 -0.0014 -179.9929 0.0198 0.0094 -179.9779 177.6107 -64.7147 60.4842 -63.6352 54.0395 179.2383 54.2296 171.9042 -62.8969 -177.6941 -60.5703 64.6268 -54.2812 62.8427 -171.9602 63.592 -179.2841 -54.087 -179.9058 0.0765 0.1089 -179.9088 -0.0064 -180.0049 -179.9899 0.0115 0.0006 -179.9976 -180.0009 0.0009 0.0056 180.0038 179.9935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 285.01999999999987 AuxInfo=1/0/N:16,18,12,13,10,11,15,17,14,1,2,8,7,9,4,5,6,3/E:(3,4)(5,6)(10,11)(16,17)/CRV:1.3,2.3,7.3,8.3,9.3,15.1,16.1,17.1/rA:29ClClOO1O1O1NNNCCCCC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s7;s5s6;s7;s7;s1s10;s2s11;s4s8;s3s14;s15;s3s9;s16s17;s10;s10;s11;s11;s8;s12;s12;s13;s13;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.824832 0.000000 6.117248 6.065405 0.000000 5.402607 5.341506 3.523094 0.000000 8.947768 8.870833 3.496976 6.810852 0.000000 7.471913 7.422564 2.616343 6.112843 2.195150 0.000000 4.026878 4.026909 4.052053 2.730026 7.497159 6.019174 0.000000 4.441394 4.447426 2.658448 2.300493 6.118248 4.750101 1.394442 0.000000 7.830123 7.763481 2.330132 5.782984 1.266443 1.266409 6.259651 4.892186 0.000000 2.712499 5.116603 4.749776 3.769652 8.039926 6.413446 1.461487 2.337574 6.797107 0.000000 5.116585 2.712524 4.725938 3.742945 8.009774 6.391494 1.461445 2.338776 6.769634 2.405400 0.000000 1.779745 6.433780 4.712240 3.655664 7.870870 6.481857 2.443206 2.786435 6.704287 1.520832 3.750120 0.000000 6.433786 1.779782 4.701557 3.596683 7.853472 6.486296 2.443238 2.810151 6.692917 3.750173 1.520831 4.885420 0.000000 5.131969 5.102788 2.384359 1.232522 5.805856 4.924079 2.398374 1.391479 4.700515 3.407864 3.392996 3.398922 3.383518 0.000000 6.006696 5.950355 1.337575 2.368683 4.442397 3.929376 3.710161 2.420012 3.437889 4.586228 4.561293 4.421278 4.395249 1.470413 0.000000 7.025847 6.950155 2.247708 2.990338 4.303163 4.468696 4.930429 3.718338 3.617644 5.818483 5.788510 5.483719 5.442000 2.551422 1.344463 0.000000 7.221208 7.150573 1.358772 4.505355 2.305898 2.305931 5.397211 4.003200 1.396154 6.076338 6.047217 5.907408 5.885849 3.518489 2.136733 2.230984 0.000000 7.748851 7.665185 2.247541 4.313848 2.984193 3.640772 5.873556 4.533856 2.550780 6.664412 6.631895 6.344395 6.306782 3.637849 2.184196 1.415333 1.375619 0.000000 2.886596 5.233529 5.807113 4.414498 9.126802 7.476003 2.099192 3.285115 7.880017 1.097364 2.659168 2.147545 4.053295 4.277344 5.562588 6.759725 7.142604 7.683720 0.000000 2.887433 5.226935 4.734790 4.541076 7.789789 5.969671 2.120226 2.652684 6.541346 1.098677 2.652308 2.156829 4.071907 3.923751 4.878798 6.178885 6.034786 6.825843 1.769757 0.000000 5.241022 2.877625 4.684604 4.504104 7.730416 5.920505 2.119676 2.637514 6.485194 2.667122 1.098605 4.069584 2.158936 3.891742 4.830852 6.125276 5.977698 6.766412 3.030779 2.439348 0.000000 5.219553 2.896048 5.788175 4.409396 9.097735 7.448669 2.100354 3.287236 7.852957 2.644363 1.097464 4.056313 2.145322 4.275801 5.549693 6.745018 7.119297 7.662555 2.422930 2.982365 1.769184 0.000000 4.609437 4.630099 2.307939 3.216589 5.549001 3.943705 2.082664 1.015992 4.287975 2.672187 2.679512 3.180512 3.227442 2.118029 2.611311 3.953445 3.647738 4.464897 3.691036 2.558358 2.546632 3.689857 0.000000 2.352537 6.662116 5.128693 3.293861 8.366434 7.175514 2.718415 3.167232 7.237938 2.174729 4.084069 1.094787 5.037592 3.415734 4.554016 5.456277 6.278633 6.491346 2.502014 3.077497 4.645738 4.286044 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5.230406 2.964353 4.221201 6.940851 5.610608 2.992234 7.727190 7.692400 7.342410 7.299384 4.664739 3.236348 2.241367 2.198830 1.080966 8.744009 7.890719 7.828351 8.721168 5.538793 7.448149 6.417170 6.344762 7.457681 2.726089 0.000000 0.3050090 0.1932380 0.1436976 -18.76790 -14.23983 -14.07774 -14.06347 -10.05144 -10.04198 -10.02030 -9.97722 -9.96441 -9.95947 -9.95893 -9.95492 -9.95484 -9.18127 -9.18091 -7.00680 -7.00644 -6.99311 -6.99279 -6.99276 -6.99244 -1.16471 -1.13271 -1.00972 -0.98356 -0.95913 -0.83294 -0.81685 -0.81292 -0.81261 -0.79328 -0.71185 -0.70692 -0.65184 -0.62697 -0.59970 -0.58126 -0.57181 -0.56330 -0.54776 -0.52475 -0.50536 -0.49237 -0.48564 -0.47016 -0.46237 -0.45601 -0.44879 -0.43436 -0.42698 -0.40677 -0.40430 -0.39348 -0.38701 -0.38215 -0.37911 -0.36823 -0.36392 -0.35070 -0.32350 -0.28224 -0.28211 -0.27757 -0.27093 -0.27006 -0.26239 -0.26213 -0.25067 -0.25030 -0.24350 -0.22373 -0.16033 -0.09551 -0.02829 -0.01092 0.01086 0.02108 0.02946 0.04763 0.06252 0.07197 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31.31202 31.46215 31.50343 41.44174 41.45295 41.54440 41.55486 217.59179 217.61513 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 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-0.07001 -0.66088 -1.53039 2.74636 -0.16516 0.09414 0.26215 0.54886 0.48962 0.08179 0.00151 -0.00001 0.00087 0.00556 -0.00262 -0.00024 -0.01583 -0.00104 -0.02588 0.01615 0.01091 0.01186 -0.00086 -0.05895 -0.01799 -0.00186 -0.03289 -0.05509 0.03515 -0.01878 0.06350 0.04063 0.01996 0.00774 -0.00328 -0.00020 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74381 1.22406 0.97378 1.01179 1.08135 0.92273 1.80058 1.78903 1.79912 0.22762 0.22836 0.22770 0.89460 0.74975 0.87655 0.90700 0.67409 0.87805 0.74381 1.22407 0.97376 1.01182 1.08130 0.92238 1.80123 1.78896 1.79855 0.22758 0.22837 0.22774 0.90277 0.74883 0.86932 0.92157 0.67243 0.86556 1.13228 0.85930 0.95840 0.85825 1.06455 1.22605 1.18522 0.19106 0.42950 0.27962 1.13248 0.85918 0.97624 0.84025 1.26653 1.01662 1.11147 0.36914 0.36126 0.25008 1.13272 0.85884 0.98908 0.93061 0.87954 1.05032 1.37344 0.17161 0.36305 0.44524 1.13272 0.85883 0.98931 0.93071 1.29129 1.04323 0.96837 0.39025 0.36356 0.22765 1.15942 0.83071 0.84374 0.75067 0.82751 0.93310 1.24145 0.01910 0.05314 0.32815 1.15912 0.83111 0.82160 0.73729 0.89896 1.21759 0.99531 0.09875 0.49695 0.18671 1.15949 0.83058 0.89406 0.57842 0.98432 1.00032 0.99503 0.06004 0.30451 0.13287 1.17430 0.81413 0.73695 0.59251 0.94244 0.80759 0.90700 0.19124 -0.00306 0.14575 1.17430 0.81413 0.73708 0.59218 0.94565 0.80747 0.90369 0.18953 -0.00359 0.14675 1.17429 0.81410 0.72813 0.78674 0.94511 0.78100 0.93074 0.22667 0.05920 0.19747 1.17429 0.81409 0.72825 0.78716 0.95372 0.77945 0.92346 0.23676 0.05885 0.18840 1.17442 0.81402 0.79251 0.19177 0.90579 0.77116 0.86139 0.09696 0.15295 0.06855 1.17432 0.81376 0.78375 0.31172 0.94703 0.86016 0.79033 -0.08140 0.21130 -0.08275 1.17427 0.81412 0.75510 0.51695 0.89649 0.78974 0.98393 0.01039 0.20815 0.16802 1.17421 0.81405 0.78038 0.20064 0.73517 0.94714 0.91293 -0.00948 0.19405 -0.01837 1.17433 0.81413 0.75921 0.51299 0.97623 0.77007 0.89445 0.14348 0.21224 0.06809 0.51426 0.23088 0.51713 0.27265 0.51698 0.27173 0.51429 0.23263 0.49219 0.18767 0.51010 0.19568 0.51458 0.21767 0.51483 0.21689 0.51005 0.19563 0.50521 0.18794 0.50630 0.19201 -0.2351 -0.0122 -2.3185 2.3304 -130.5582 -133.6536 -125.2490 0.0856 -20.2912 0.0285 -0.7380 -3.8333 4.5713 0.0856 -20.2912 0.0285 72.6120 -1.5010 -53.4782 111.7485 3.2703 -75.0993 57.3960 -0.2660 -31.5804 0.4987 -5914.5011 -3342.8811 -1044.7967 -13.0394 -128.5986 -12.6853 -9.6970 15.9803 -4.9734 -1584.8047 -1129.9610 -681.6916 -0.7708 119.2120 0.5520 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 0 285.01999999999987 AuxInfo=1/0/N:16,18,12,13,10,11,15,17,14,1,2,8,7,9,4,5,6,3/E:(3,4)(5,6)(10,11)(16,17)/CRV:1.3,2.3,7.3,8.3,9.3,15.1,16.1,17.1/rA:29ClClOO1O1O1NNNCCCCC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s7;s5s6;s7;s7;s1s10;s2s11;s4s8;s3s14;s15;s3s9;s16s17;s10;s10;s11;s11;s8;s12;s12;s13;s13;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.851584 0.000000 6.707057 6.711243 0.000000 5.380230 5.380044 3.650548 0.000000 9.809408 9.814517 3.581249 6.937733 0.000000 8.451775 8.459406 2.707592 6.345940 2.300898 0.000000 4.137801 4.137722 4.134121 2.878028 7.685915 6.229618 0.000000 4.770567 4.770055 2.733690 2.365267 6.301365 4.979438 1.407842 0.000000 8.690849 8.696542 2.428480 5.978834 1.295845 1.290854 6.454666 5.090864 0.000000 2.791962 5.290828 4.894052 3.805481 8.325838 6.756924 1.482731 2.424409 7.086779 0.000000 5.290494 2.792033 4.896417 3.805571 8.328345 6.760571 1.482644 2.424402 7.089594 2.572200 0.000000 1.889975 6.267081 5.344329 3.578351 8.718499 7.445153 2.466760 3.120521 7.570974 1.535649 3.748887 0.000000 6.268402 1.889908 5.344794 3.577327 8.718868 7.447339 2.466584 3.118545 7.571871 3.749854 1.535640 4.548473 0.000000 5.318539 5.318946 2.499321 1.263815 5.963541 5.149257 2.448029 1.393675 4.903571 3.432197 3.432717 3.583156 3.581871 0.000000 6.340899 6.342266 1.415685 2.390748 4.554518 4.094174 3.745729 2.414942 3.598147 4.627707 4.628740 4.788409 4.787205 1.487494 0.000000 7.350367 7.350557 2.297658 3.050263 4.284641 4.555126 5.039265 3.770677 3.684219 5.901517 5.902010 5.847140 5.845018 2.626076 1.393270 0.000000 7.865844 7.869734 1.397076 4.628234 2.320568 2.348992 5.514861 4.108441 1.440911 6.249875 6.251984 6.583056 6.582999 3.646902 2.238951 2.260348 0.000000 8.245345 8.247209 2.300042 4.406468 2.922928 3.686071 5.996707 4.621324 2.577434 6.797660 6.798875 6.880050 6.878740 3.748551 2.279483 1.436266 1.390168 0.000000 2.988750 5.114129 5.879335 4.653276 9.304464 7.625147 2.109093 3.325506 8.043497 1.103288 2.618654 2.168766 3.832579 4.385217 5.639622 6.927141 7.256291 7.837446 0.000000 2.907825 5.967420 4.627138 4.388389 7.840924 6.131856 2.160464 2.615391 6.593858 1.111723 3.183084 2.179510 4.525302 3.743188 4.659653 5.963901 5.937774 6.657391 1.787157 0.000000 5.965884 2.908685 4.632737 4.390912 7.846670 6.138720 2.160684 2.617009 6.599942 3.181853 1.111778 4.524531 2.179744 3.746237 4.663668 5.967440 5.943155 6.661832 3.280772 3.457011 0.000000 5.113093 2.988195 5.881959 4.651669 9.307795 7.629993 2.108733 3.325808 8.047139 2.618872 1.103282 3.829683 2.168537 4.384952 5.640318 6.927153 7.258763 7.838598 2.192944 3.284337 1.787285 0.000000 5.180341 5.180163 2.277921 3.262878 5.682292 4.117348 2.112778 1.032116 4.415979 2.863321 2.863624 3.764054 3.761971 2.098347 2.537598 3.923822 3.664818 4.465017 3.723600 2.656720 2.658420 3.725166 0.000000 2.443354 6.030384 6.005066 3.563440 9.457712 8.281645 2.784348 3.633498 8.329556 2.197797 3.845280 1.098242 4.338799 3.909244 5.252974 6.221118 7.238465 7.393555 2.496927 3.105017 4.798372 3.834862 4.445928 0.000000 2.433505 6.709564 4.688201 3.043754 7.941396 6.876079 2.759598 2.900175 6.862918 2.205470 4.203849 1.098930 4.884212 3.027046 4.051148 4.986868 5.816896 6.007974 3.103286 2.570509 4.881653 4.532243 3.531764 1.804364 0.000000 6.712127 2.433302 4.688205 3.045668 7.940680 6.876839 2.760205 2.898173 6.862730 4.205228 2.205560 4.886489 1.098931 3.027002 4.050294 4.985238 5.816245 6.006577 4.535183 4.881389 2.570532 3.103187 3.528490 4.750941 4.981674 0.000000 6.032023 2.443411 6.002471 3.558375 9.454982 8.281116 2.783149 3.629772 8.327451 3.846417 2.197516 4.337631 1.098217 3.904678 5.248424 6.215371 7.235207 7.388739 3.840036 4.799233 3.105053 2.496610 4.442624 3.872511 4.745874 1.804412 0.000000 7.592218 7.590562 3.341280 2.969096 5.194714 5.635853 5.443295 4.331559 4.718823 6.313140 6.312847 6.056264 6.053123 3.006632 2.203070 1.087244 3.319199 2.271816 7.311549 6.526303 6.528917 7.310416 4.690509 6.265815 5.176673 5.174532 6.258859 0.000000 9.196517 9.198077 3.342498 5.324453 2.831643 4.231212 7.072161 5.703696 2.977633 7.861848 7.862926 7.877271 7.875686 4.780557 3.337122 2.274474 2.207655 1.086732 8.909818 7.711361 7.715688 8.910828 5.544872 8.371258 6.962057 6.960384 8.366084 2.775007 0.000000 0.3139462 0.1628172 0.1252608 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= 207 207 207 207 207 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 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= 9591 NPrTT= 47995 LenC2= 7989 LenP2D= 25159. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.76D-03 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= 204 204 204 204 204 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1733.04266432007 -1733.05653781769 -0.013873497614 -1731.11402141638 1.942516401308 -1733.17724953325 -2.063228116873 -1733.35359368736 -0.176344154113 -1733.11100835435 0.242585333016 -1733.44339200421 -0.332383649861 -1733.48362072667 -0.040228722464 -1733.49050259337 -0.006881866693 -1733.49191251310 -0.001409919735 -1733.49200593935 -0.000093426247 -1733.49202577006 -0.000019830712 -1733.49229496895 -0.000269198891 -1733.49210938447 0.000185584479 -1733.49230325386 -0.000193869391 -1733.49231663969 -0.000013385826 -1733.49231726511 -0.000000625423 -1733.49231763927 -0.000000374160 -1733.49231767859 -0.000000039320 -1733.49231768140 -0.000000002808 -1733.49231768168 -0.000000000282 -1733.49231768171 -0.000000000030 -1733.49231768172 -0.000000000005 -1733.49231768 23 1.728986808797e+03 -7.197192207600e+03 2.180473938157e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290340980. IVT= 165104 IEndB= 165104 NGot= 2818572288 MDV= 2533482929 LenX= 2533482929 LenY= 2533434964 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. -9.25012313e-02 -4.78736555e-03 -9.12153819e-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 17 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.016004507 -0.033461210 0.018519544 -0.014177737 0.033645973 0.019706966 -0.001009538 -0.000829644 0.038523946 -0.014213765 0.000467783 -0.042714451 0.038448597 0.000397971 -0.023156416 -0.032483489 -0.000548716 0.027976845 -0.011906515 -0.000299397 -0.001545106 0.015178705 -0.000152310 -0.008461262 0.014092690 -0.000216901 0.018739436 -0.004418167 -0.012516023 -0.004644702 -0.004316801 0.012864636 -0.004676443 0.010432760 0.015958174 -0.017316107 0.009350361 -0.016292312 -0.017974379 0.001455082 0.001421953 0.025723839 -0.072885638 -0.000797639 -0.011204138 0.025304224 0.000628805 -0.030903561 0.017192929 0.000025075 -0.002755038 0.025615955 0.000175375 -0.007852866 -0.004260564 0.001905913 -0.001136371 0.002596479 -0.002167544 0.012592210 0.003122233 0.002094168 0.012462365 -0.004355153 -0.002129033 -0.001050427 0.009955352 -0.000238350 0.010350840 -0.001075134 0.003187999 -0.003408315 0.004083851 0.003420839 0.000096086 0.004209321 -0.003647539 -0.000176729 -0.001284561 -0.002960294 -0.003303055 -0.003156622 0.000056239 -0.002696976 0.004509650 0.000006012 0.000284264 0.072885638 0.016259628 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1733.52510182249 -1733.52515938904 -0.000057566547 -1733.52515911118 0.000000277853 -1733.52530411226 -0.000145001071 -1733.52529785885 0.000006253404 -1733.52530435102 -0.000006492172 -1733.52530412834 0.000000222685 -1733.52530460696 -0.000000478622 -1733.52530461063 -0.000000003672 -1733.52530461119 -0.000000000554 -1733.52530461123 -0.000000000045 -1733.52530461120 0.000000000035 -1733.52530461 12 1.727425574095e+03 -7.087894439770e+03 2.127040988339e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290340980. IVT= 165104 IEndB= 165104 NGot= 2818572288 MDV= 2533482929 LenX= 2533482929 LenY= 2533434964 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.695043 -100.695026 -18.899504 -18.824176 -18.822709 -18.776464 -14.241816 -14.090241 -14.068865 -10.054264 -10.052392 -10.026549 -9.979425 -9.971404 -9.965326 -9.965315 -9.965106 -9.965099 -9.173678 -9.173661 -6.999371 -6.999353 -6.985898 -6.985881 -6.985610 -6.985593 -1.137736 -1.089924 -0.996259 -0.978842 -0.945374 -0.822173 -0.803197 -0.788515 -0.784845 -0.769457 -0.704379 -0.700955 -0.654388 -0.615115 -0.589992 -0.578460 -0.576631 -0.555794 -0.541678 -0.509389 -0.505674 -0.495856 -0.480468 -0.464984 -0.451542 -0.443609 -0.437420 -0.430226 -0.424359 -0.409730 -0.394930 -0.391741 -0.388739 -0.378093 -0.366771 -0.360994 -0.360878 -0.344049 -0.315898 -0.288113 -0.280506 -0.272756 -0.267672 -0.266519 -0.262482 -0.259993 -0.259750 -0.257718 -0.248406 -0.221375 -0.167675 -0.106615 -0.041621 -0.037989 -0.028362 0.005742 0.007446 0.036197 0.047762 0.061527 0.068098 0.072575 0.083622 0.085884 0.093138 0.097148 0.098377 0.118451 0.126853 0.131096 0.145334 0.149137 0.156561 0.164379 0.176229 0.184927 0.188089 0.204143 0.208612 0.215698 0.221807 0.224408 0.242222 0.259882 0.261231 0.263582 0.274062 0.275167 0.289744 0.293484 0.300566 0.305135 0.316819 0.317715 0.335657 0.338128 0.359258 0.367584 0.370112 0.379295 0.379884 0.389102 0.402684 0.417463 0.439321 0.455232 0.466466 0.481682 0.499690 0.512186 0.530979 0.536566 0.557490 0.564976 0.570906 0.604252 0.608136 0.629120 0.637804 0.643119 0.675775 0.684099 0.689556 0.697571 0.700661 0.707187 0.713868 0.726269 0.736831 0.744966 0.766788 0.786096 0.793777 0.798877 0.812648 0.836118 0.841720 0.857071 0.859165 0.868326 0.892783 0.917558 0.934320 0.952652 0.959607 1.005970 1.019931 1.035818 1.039479 1.047615 1.073409 1.099930 1.114175 1.135394 1.155173 1.164896 1.242821 1.302939 1.304667 1.336283 1.384744 1.511009 1.548127 1.658296 1.715332 1.752683 5.896069 5.897469 5.900712 5.901180 5.914454 5.918987 8.659837 8.669526 22.239308 22.365528 22.444308 22.490910 22.494970 22.570376 22.582929 22.597497 22.668945 31.307032 31.453979 31.466138 41.425820 41.446306 41.523485 41.542695 217.534474 217.545520 137.017143 137.017144 29.115316 29.116856 29.117031 29.117134 22.046813 22.045950 22.050041 15.954900 15.956803 15.954291 15.954902 15.954463 15.958083 15.959259 15.957026 15.957325 21.398383 21.398384 20.479894 20.479896 20.497384 20.497384 20.497790 20.497790 2.459859 2.517948 2.333942 2.808077 2.239165 1.893841 1.956217 1.985829 2.196645 2.510754 2.190890 2.051189 2.086364 1.809721 1.994341 1.744530 1.620001 1.727564 1.685480 2.342432 1.614098 1.469277 1.297206 2.468122 1.681538 1.181000 1.087672 1.610670 1.480972 1.424330 2.300586 1.622211 2.334540 1.308389 1.798836 1.765437 1.342547 1.469617 1.591910 2.461620 2.426135 1.604073 2.138156 2.345447 2.569673 2.296876 2.303765 2.273775 2.434738 1.857396 2.461049 2.133723 2.560663 2.109560 2.527460 2.681815 2.072365 1.885541 2.578861 2.498730 1.685283 1.548812 1.899229 1.253015 1.701726 1.569592 1.719148 1.250795 1.182254 2.067504 1.651713 1.234468 1.823871 1.576934 1.431919 1.879773 2.029316 2.148110 1.436552 1.554457 1.351656 1.237569 2.293430 1.673826 1.185555 1.741184 1.501713 1.589392 1.400257 2.069147 1.700827 1.469390 1.752658 1.890950 2.522395 2.308732 2.440207 1.554668 2.100079 2.082013 2.197674 2.590291 2.272754 1.936518 2.739190 1.830327 2.577310 2.418176 2.764816 2.448345 2.053581 2.311440 2.172753 2.901013 2.609939 2.495295 2.655092 2.723637 2.532201 2.707393 2.624140 2.704351 2.714003 2.667465 3.152886 2.951770 2.545315 2.716525 2.632389 2.613170 2.741615 2.563108 2.765304 2.596547 2.661630 2.722697 2.856969 2.813654 2.676251 3.041625 2.786995 2.965519 2.733884 2.801252 3.096796 3.376967 2.808051 2.852625 3.024267 2.715404 2.800174 2.565320 2.752288 2.674225 2.724127 2.896052 3.085130 3.583406 2.680131 3.134175 4.028602 4.020254 4.902340 5.353384 5.350222 5.224964 16.524140 16.520440 16.528202 16.527251 16.564261 16.561829 34.765226 34.769987 57.408943 57.406165 57.406567 57.409949 57.406204 57.384559 57.384743 57.381224 57.387348 80.066927 80.091709 80.048739 105.851591 105.843649 105.839500 105.841982 561.719425 561.731558 1.727425574095D+03 PT4527.200S 2017-08-28T03:49:58.000+02:00 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 Cl O O O O N N N C C C C C C C C C H H H H H H H H H H H -0.009964 -0.010048 -0.184232 -0.183262 -0.194452 -0.195907 0.013002 -0.443394 0.060360 -0.308860 -0.307180 -0.643451 -0.644440 0.170462 0.271790 -0.317159 0.269274 -0.325234 0.254859 0.210227 0.211296 0.253087 0.320132 0.294218 0.267751 0.268273 0.294317 0.306841 0.301692 0.00000 -18.77646 -14.24182 -14.09024 -14.06887 -10.05426 -10.05239 -10.02655 -9.97942 -9.97140 -9.96533 -9.96532 -9.96511 -9.96510 -9.17368 -9.17366 -6.99937 -6.99935 -6.98590 -6.98588 -6.98561 -6.98559 -1.13774 -1.08992 -0.99626 -0.97884 -0.94537 -0.82217 -0.80320 -0.78851 -0.78484 -0.76946 -0.70438 -0.70095 -0.65439 -0.61512 -0.58999 -0.57846 -0.57663 -0.55579 -0.54168 -0.50939 -0.50567 -0.49586 -0.48047 -0.46498 -0.45154 -0.44361 -0.43742 -0.43023 -0.42436 -0.40973 -0.39493 -0.39174 -0.38874 -0.37809 -0.36677 -0.36099 -0.36088 -0.34405 -0.31590 -0.28811 -0.28051 -0.27276 -0.26767 -0.26652 -0.26248 -0.25999 -0.25975 -0.25772 -0.24841 -0.22137 -0.16767 -0.10661 -0.04162 -0.03799 -0.02836 0.00574 0.00745 0.03620 0.04776 0.06153 0.06810 0.07258 0.08362 0.08588 0.09314 0.09715 0.09838 0.11845 0.12685 0.13110 0.14533 0.14914 0.15656 0.16438 0.17623 0.18493 0.18809 0.20414 0.20861 0.21570 0.22181 0.22441 0.24222 0.25988 0.26123 0.26358 0.27406 0.27517 0.28974 0.29348 0.30057 0.30513 0.31682 0.31771 0.33566 0.33813 0.35926 0.36758 0.37011 0.37930 0.37988 0.38910 0.40268 0.41746 0.43932 0.45523 0.46647 0.48168 0.49969 0.51219 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5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74383 1.22404 0.97398 1.01229 1.08137 0.92860 1.80045 1.78676 1.80020 0.22799 0.22900 0.22797 0.88880 0.71501 0.88575 0.93216 0.67407 0.93444 0.74383 1.22404 0.97398 1.01229 1.08137 0.92860 1.80058 1.78685 1.79998 0.22798 0.22899 0.22798 0.89037 0.71612 0.88307 0.93445 0.67626 0.92993 1.13240 0.85924 0.95966 0.88947 1.02652 1.22595 1.16646 0.21486 0.44488 0.31845 1.13255 0.85912 0.97845 0.85758 1.25688 1.02678 1.08374 0.38680 0.37409 0.26079 1.13279 0.85879 0.99419 0.93552 0.88499 1.05016 1.34040 0.19005 0.37104 0.43767 1.13280 0.85877 0.99536 0.93411 1.29219 1.03840 0.94419 0.40459 0.36644 0.22116 1.15926 0.83110 0.82034 0.71910 0.82588 0.92295 1.27619 0.03932 0.07177 0.39162 1.15917 0.83111 0.82244 0.73677 0.89371 1.20817 0.98659 0.10892 0.48292 0.18383 1.15961 0.83054 0.89158 0.62840 0.96936 0.98583 0.97383 0.07814 0.30915 0.12059 1.17437 0.81422 0.73870 0.60288 0.93551 0.79562 0.89405 0.17692 0.04593 0.12408 1.17437 0.81422 0.73870 0.60286 0.93715 0.79464 0.89341 0.17820 0.04314 0.12554 1.17449 0.81405 0.73882 0.76421 0.94854 0.72427 0.90496 0.26405 0.08678 0.13682 1.17449 0.81405 0.73880 0.76424 0.95041 0.72420 0.90324 0.26522 0.08496 0.13740 1.17449 0.81406 0.79121 0.22040 0.88936 0.76173 0.85684 0.08468 0.16749 0.05233 1.17450 0.81382 0.78208 0.38625 0.91765 0.84883 0.75169 -0.08270 0.22586 -0.06075 1.17436 0.81416 0.75802 0.53226 0.88080 0.77313 0.97110 0.00471 0.22015 0.16301 1.17436 0.81408 0.78117 0.24269 0.71864 0.92040 0.89509 -0.02985 0.19996 -0.01578 1.17438 0.81418 0.76076 0.51312 0.96483 0.76615 0.88808 0.13424 0.21849 0.06311 0.51220 0.25689 0.51005 0.25817 0.51005 0.25830 0.51220 0.25684 0.48399 0.18468 0.50910 0.21217 0.51111 0.21124 0.51112 0.21137 0.50910 0.21208 0.50373 0.19734 0.50282 0.19750 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 Cl O O O O N N N C C C C C C C C C H H H H H H H H H H H -0.066697 -0.066676 -0.237887 -0.216781 -0.195588 -0.187990 -0.057517 -0.413625 0.052966 -0.302283 -0.302219 -0.556995 -0.557017 0.187401 0.242768 -0.291702 0.299216 -0.297332 0.230914 0.231784 0.231655 0.230964 0.331333 0.278728 0.277643 0.277507 0.278820 0.298930 0.299681 0.00000 -2.71309694e-02 9.19095965e-03 -6.35401264e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0690 0.0234 -1.6150 1.6167 -135.4617 -138.4027 -122.5169 0.1971 -20.0647 0.0021 -3.3346 -6.2756 9.6102 0.1971 -20.0647 0.0021 85.4079 -1.9525 -35.7790 138.7743 2.0110 -76.5287 48.5690 -0.0710 -13.4147 1.2230 -7403.0995 -3360.1493 -959.3494 15.2837 -301.2414 14.8865 -12.3908 -129.7785 -7.3357 -1912.7081 -1301.7358 -654.2411 -2.4808 39.5992 6.5191 0 -1733.5253046 5.097E-9 1.663E-5 -2.479182,-4.6657469,7.1449289,0.1465511,-14.9176045,0.0015881 C01 [X(C9H11Cl2N3O4)] -0.027131 0.009191 -0.6354013 @ 0.000006929 0.000005429 -0.000003893 -0.000002603 0.000001482 -0.000003870 0.000050289 0.000022664 -0.000002667 -0.000004036 -0.000004429 0.000008493 -0.000004033 0.000003168 0.000008580 -0.000008687 0.000003469 0.000018644 0.000003500 -0.000015544 0.000039599 -0.000042264 -0.000009866 0.000009422 0.000033336 -0.000006309 -0.000004994 0.000025517 0.000048566 -0.000021897 -0.000002135 -0.000013988 -0.000011617 -0.000009698 -0.000012879 0.000000302 0.000000024 0.000003173 -0.000000951 0.000032889 0.000023890 -0.000019042 -0.000026762 -0.000022066 -0.000016214 -0.000005717 0.000003359 0.000001836 -0.000074392 -0.000014623 0.000003217 0.000017511 0.000007752 0.000011434 -0.000003357 0.000004138 -0.000010410 -0.000005173 -0.000006698 0.000015405 -0.000001249 -0.000002398 -0.000008853 -0.000000567 0.000000151 0.000007071 0.000006248 -0.000012197 -0.000001168 0.000002376 -0.000000714 -0.000002841 0.000001148 -0.000005706 0.000003108 -0.000002939 -0.000004979 -0.000003561 0.000001054 0.000007771 -0.000011429 0.000017063 -0.000002154 0.000000201 -0.000004271 -0.000000466 -0.000003904 285.01999999999987 AuxInfo=1/0/N:16,18,12,13,10,11,15,17,14,1,2,8,7,9,4,5,6,3/E:(3,4)(5,6)(10,11)(16,17)/CRV:1.3,2.3,7.3,8.3,9.3,15.1,16.1,17.1/rA:29ClClOO1O1O1NNNCCCCC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s7;s5s6;s7;s7;s1s10;s2s11;s4s8;s3s14;s15;s3s9;s16s17;s10;s10;s11;s11;s8;s12;s12;s13;s13;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2120 CBGUSER 000121219 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C9H11Cl2N3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 285.01999999999987 0 1 AuxInfo=1/0/N:16,18,12,13,10,11,15,17,14,1,2,8,7,9,4,5,6,3/E:(3,4)(5,6)(10,11)(16,17)/CRV:1.3,2.3,7.3,8.3,9.3,15.1,16.1,17.1/rA:29ClClOO1O1O1NNNCCCCC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s7;s5s6;s7;s7;s1s10;s2s11;s4s8;s3s14;s15;s3s9;s16s17;s10;s10;s11;s11;s8;s12;s12;s13;s13;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1511.inp" -scrdir="/scratch/" chk=000121219-Freq.chk nprocshared=8 mem=21GB #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 000121219 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 35 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 3 3 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 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| 0.000095 0.000020 0.031099 0.012013 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.032324e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1499.9025603655 218 500 218 76 76 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 0 285.01999999999987 AuxInfo=1/0/N:16,18,12,13,10,11,15,17,14,1,2,8,7,9,4,5,6,3/E:(3,4)(5,6)(10,11)(16,17)/CRV:1.3,2.3,7.3,8.3,9.3,15.1,16.1,17.1/rA:29ClClOO1O1O1NNNCCCCC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s7;s5s6;s7;s7;s1s10;s2s11;s4s8;s3s14;s15;s3s9;s16s17;s10;s10;s11;s11;s8;s12;s12;s13;s13;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.851583 0.000000 6.707057 6.711243 0.000000 5.380230 5.380044 3.650548 0.000000 9.809408 9.814517 3.581249 6.937734 0.000000 8.451776 8.459407 2.707592 6.345941 2.300898 0.000000 4.137801 4.137721 4.134121 2.878028 7.685915 6.229619 0.000000 4.770567 4.770055 2.733691 2.365267 6.301366 4.979439 1.407842 0.000000 8.690849 8.696542 2.428480 5.978834 1.295846 1.290854 6.454666 5.090864 0.000000 2.791961 5.290828 4.894052 3.805481 8.325838 6.756925 1.482732 2.424409 7.086779 0.000000 5.290494 2.792033 4.896417 3.805571 8.328346 6.760571 1.482643 2.424402 7.089594 2.572200 0.000000 1.889974 6.267080 5.344330 3.578351 8.718499 7.445153 2.466760 3.120521 7.570974 1.535648 3.748886 0.000000 6.268402 1.889908 5.344794 3.577327 8.718868 7.447339 2.466584 3.118545 7.571871 3.749854 1.535640 4.548472 0.000000 5.318539 5.318945 2.499322 1.263815 5.963542 5.149258 2.448029 1.393675 4.903571 3.432197 3.432717 3.583156 3.581870 0.000000 6.340899 6.342266 1.415685 2.390749 4.554518 4.094174 3.745729 2.414942 3.598147 4.627707 4.628740 4.788409 4.787205 1.487495 0.000000 7.350366 7.350557 2.297657 3.050263 4.284641 4.555126 5.039265 3.770677 3.684218 5.901517 5.902010 5.847140 5.845018 2.626077 1.393270 0.000000 7.865844 7.869733 1.397075 4.628234 2.320569 2.348992 5.514860 4.108441 1.440911 6.249875 6.251984 6.583056 6.582999 3.646902 2.238951 2.260348 0.000000 8.245345 8.247209 2.300042 4.406469 2.922929 3.686072 5.996707 4.621324 2.577434 6.797660 6.798875 6.880050 6.878740 3.748552 2.279483 1.436266 1.390169 0.000000 2.988750 5.114129 5.879336 4.653277 9.304465 7.625148 2.109093 3.325507 8.043497 1.103289 2.618654 2.168766 3.832579 4.385217 5.639622 6.927142 7.256292 7.837447 0.000000 2.907825 5.967420 4.627138 4.388388 7.840924 6.131856 2.160465 2.615391 6.593858 1.111723 3.183084 2.179509 4.525302 3.743188 4.659652 5.963901 5.937774 6.657391 1.787158 0.000000 5.965884 2.908685 4.632738 4.390912 7.846670 6.138721 2.160684 2.617010 6.599943 3.181853 1.111778 4.524531 2.179744 3.746237 4.663668 5.967440 5.943155 6.661832 3.280772 3.457011 0.000000 5.113093 2.988195 5.881959 4.651670 9.307796 7.629994 2.108733 3.325808 8.047140 2.618872 1.103282 3.829682 2.168537 4.384951 5.640319 6.927153 7.258763 7.838599 2.192944 3.284338 1.787285 0.000000 5.180341 5.180162 2.277921 3.262878 5.682293 4.117349 2.112777 1.032116 4.415979 2.863321 2.863624 3.764054 3.761971 2.098347 2.537597 3.923822 3.664818 4.465017 3.723600 2.656719 2.658421 3.725166 0.000000 2.443353 6.030384 6.005066 3.563439 9.457712 8.281646 2.784348 3.633498 8.329555 2.197797 3.845280 1.098242 4.338799 3.909244 5.252974 6.221117 7.238465 7.393556 2.496928 3.105017 4.798371 3.834861 4.445927 0.000000 2.433505 6.709564 4.688201 3.043753 7.941396 6.876080 2.759598 2.900174 6.862918 2.205470 4.203849 1.098930 4.884212 3.027047 4.051148 4.986868 5.816897 6.007975 3.103287 2.570509 4.881653 4.532242 3.531763 1.804363 0.000000 6.712127 2.433301 4.688206 3.045669 7.940681 6.876840 2.760205 2.898174 6.862730 4.205228 2.205560 4.886489 1.098930 3.027002 4.050295 4.985239 5.816245 6.006578 4.535183 4.881389 2.570531 3.103187 3.528490 4.750941 4.981674 0.000000 6.032023 2.443410 6.002472 3.558376 9.454982 8.281117 2.783149 3.629772 8.327452 3.846417 2.197516 4.337632 1.098217 3.904678 5.248424 6.215371 7.235207 7.388740 3.840037 4.799233 3.105053 2.496610 4.442624 3.872512 4.745875 1.804412 0.000000 7.592219 7.590562 3.341280 2.969096 5.194714 5.635853 5.443295 4.331559 4.718823 6.313140 6.312847 6.056265 6.053123 3.006632 2.203070 1.087244 3.319199 2.271815 7.311550 6.526303 6.528918 7.310416 4.690509 6.265815 5.176674 5.174533 6.258859 0.000000 9.196516 9.198077 3.342498 5.324453 2.831642 4.231212 7.072160 5.703696 2.977633 7.861847 7.862926 7.877270 7.875685 4.780557 3.337122 2.274474 2.207655 1.086732 8.909818 7.711360 7.715687 8.910828 5.544872 8.371258 6.962057 6.960384 8.366084 2.775007 0.000000 C9H11Cl2N3O4 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 0 285.01999999999987 AuxInfo=1/0/N:16,18,12,13,10,11,15,17,14,1,2,8,7,9,4,5,6,3/E:(3,4)(5,6)(10,11)(16,17)/CRV:1.3,2.3,7.3,8.3,9.3,15.1,16.1,17.1/rA:29ClClOO1O1O1NNNCCCCC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s7;s5s6;s7;s7;s1s10;s2s11;s4s8;s3s14;s15;s3s9;s16s17;s10;s10;s11;s11;s8;s12;s12;s13;s13;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3139462 0.1628172 0.1252608 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= 9591 NPrTT= 47995 LenC2= 7989 LenP2D= 25159. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.76D-03 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= 204 204 204 204 204 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1733.06938406856 -1733.07042288688 -0.001038818322 -1730.99935638855 2.071066498333 -1733.05526206383 -2.055905675277 -1732.96975200172 0.085510062106 -1733.49266076171 -0.522908759988 -1733.50830331776 -0.015642556054 -1733.52295232597 -0.014649008205 -1733.52484395606 -0.001891630090 -1733.52512172860 -0.000277772537 -1733.52514066908 -0.000018940487 -1733.52514731609 -0.000006647006 -1733.52529177582 -0.000144459729 -1733.52525410521 0.000037670611 -1733.52529349534 -0.000039390135 -1733.52529556666 -0.000002071317 -1733.52529569372 -0.000000127065 -1733.52529593311 -0.000000239382 -1733.52529595911 -0.000000026003 -1733.52529596046 -0.000000001352 -1733.52529596059 -0.000000000128 -1733.52529596058 0.000000000007 -1733.52529596 22 1.727425637110e+03 -7.087894574775e+03 2.127041081340e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340464. IVT= 164588 IEndB= 164588 NGot= 2818572288 MDV= 2533483445 LenX= 2533483445 LenY= 2533435480 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= 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= 2818571776 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290184683. 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.20D-14 1.11D-09 XBig12= 5.30D+02 1.58D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.20D-14 1.11D-09 XBig12= 7.95D+02 1.04D+01. 87 vectors produced by pass 2 Test12= 1.20D-14 1.11D-09 XBig12= 1.90D+00 1.74D-01. 87 vectors produced by pass 3 Test12= 1.20D-14 1.11D-09 XBig12= 2.33D-03 6.05D-03. 73 vectors produced by pass 4 Test12= 1.20D-14 1.11D-09 XBig12= 5.84D-07 7.42D-05. 18 vectors produced by pass 5 Test12= 1.20D-14 1.11D-09 XBig12= 6.07D-11 1.78D-06. 3 vectors produced by pass 6 Test12= 1.20D-14 1.11D-09 XBig12= 1.51D-14 2.13D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 442 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 209.832 0.011 133.970 -4.115 -0.095 148.661 391.715 -0.053 195.943 -6.782 -0.375 362.293 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1325.600S 2017-08-28T03:53:11.000+02:00 -100.69504 -100.69503 -18.89950 -18.82418 -18.82271 -18.77646 -14.24181 -14.09024 -14.06886 -10.05426 -10.05239 -10.02655 -9.97942 -9.97140 -9.96533 -9.96531 -9.96511 -9.96510 -9.17368 -9.17366 -6.99937 -6.99935 -6.98590 -6.98588 -6.98561 -6.98559 -1.13774 -1.08992 -0.99626 -0.97884 -0.94537 -0.82217 -0.80320 -0.78851 -0.78484 -0.76946 -0.70438 -0.70095 -0.65439 -0.61511 -0.58999 -0.57846 -0.57663 -0.55579 -0.54168 -0.50939 -0.50567 -0.49586 -0.48047 -0.46498 -0.45154 -0.44361 -0.43742 -0.43023 -0.42436 -0.40973 -0.39493 -0.39174 -0.38874 -0.37809 -0.36677 -0.36099 -0.36088 -0.34405 -0.31590 -0.28811 -0.28050 -0.27275 -0.26767 -0.26652 -0.26248 -0.25999 -0.25975 -0.25772 -0.24840 -0.22137 -0.16767 -0.10661 -0.04162 -0.03799 -0.02836 0.00574 0.00745 0.03620 0.04776 0.06153 0.06810 0.07258 0.08362 0.08588 0.09314 0.09715 0.09838 0.11845 0.12685 0.13110 0.14534 0.14914 0.15656 0.16438 0.17623 0.18493 0.18809 0.20415 0.20861 0.21570 0.22181 0.22441 0.24222 0.25989 0.26124 0.26359 0.27406 0.27517 0.28975 0.29349 0.30057 0.30514 0.31683 0.31772 0.33566 0.33813 0.35926 0.36758 0.37011 0.37929 0.37988 0.38910 0.40268 0.41747 0.43932 0.45523 0.46647 0.48168 0.49970 0.51219 0.53098 0.53656 0.55749 0.56498 0.57091 0.60425 0.60814 0.62912 0.63780 0.64312 0.67577 0.68410 0.68956 0.69757 0.70066 0.70719 0.71387 0.72627 0.73683 0.74497 0.76679 0.78610 0.79378 0.79888 0.81265 0.83612 0.84172 0.85707 0.85916 0.86833 0.89279 0.91756 0.93432 0.95265 0.95961 1.00597 1.01992 1.03582 1.03948 1.04761 1.07341 1.09993 1.11418 1.13539 1.15517 1.16490 1.24282 1.30294 1.30467 1.33628 1.38475 1.51102 1.54812 1.65830 1.71533 1.75270 5.89607 5.89747 5.90071 5.90118 5.91445 5.91898 8.65984 8.66953 22.23931 22.36553 22.44431 22.49091 22.49497 22.57038 22.58293 22.59750 22.66895 31.30703 31.45398 31.46614 41.42582 41.44631 41.52349 41.54270 217.53447 217.54552 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 Cl O O O O N N N C C C C C C C C C H H H H H H H H H H H -0.066694 -0.066673 -0.237879 -0.216816 -0.195597 -0.187995 -0.057520 -0.413660 0.052969 -0.302304 -0.302227 -0.556981 -0.557017 0.187491 0.242752 -0.291707 0.299233 -0.297322 0.230919 0.231790 0.231658 0.230964 0.331329 0.278724 0.277634 0.277503 0.278820 0.298936 0.299669 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl O O O O N N N C C C C C C C C C -0.066694 -0.066673 -0.237879 -0.216816 -0.195597 -0.187995 -0.057520 -0.082331 0.052969 0.160405 0.160394 -0.000623 -0.000693 0.187491 0.242752 0.007229 0.299233 0.002347 0.00000 -3.92351298e-02 -3.79302578e-03 6.34865595e-01 2.09831841e+02 1.10797425e-02 1.33970271e+02 -4.11520959e+00 -9.48721839e-02 1.48661058e+02 -3.3587 -0.0018 0.0006 0.0014 2.1739 3.0648 10.7184 14.2480 28.2231 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 7.4304 14.1812 28.1572 47.1847 51.0429 63.7895 65.0508 74.3387 87.3911 103.3728 141.5979 188.2688 198.9386 204.3404 242.1570 253.4017 301.2544 308.1172 344.0238 382.7829 464.8907 473.2878 499.6174 554.7148 566.5638 587.0110 597.0816 674.9086 686.1205 694.2900 726.9520 736.7151 771.6216 777.2431 802.6599 840.2636 863.7941 910.0934 918.4301 919.4923 984.4140 995.4416 1016.7005 1046.1063 1061.0873 1078.2194 1102.3583 1129.8236 1149.8011 1185.8851 1213.8083 1228.0695 1229.6899 1253.7169 1258.1670 1278.7887 1293.7629 1306.7304 1342.7944 1345.2411 1364.9841 1377.0571 1447.8454 1452.4738 1458.6729 1464.0272 1482.3439 1514.2029 1566.5725 1610.0758 2948.2156 2954.3292 3068.6636 3075.3456 3076.2544 3081.4528 3163.9819 3164.8550 3244.2133 3261.2573 3386.4232 12.0920 9.1363 9.4526 11.5254 11.9091 2.1148 2.7134 8.1264 5.3977 4.1283 5.9123 6.8362 13.3670 4.7066 6.2336 7.2717 4.8350 5.5504 5.5244 6.2257 6.8850 4.3881 2.6913 8.4716 5.4905 4.4951 1.5815 7.2072 8.5869 5.0398 5.6833 13.1066 1.1591 1.1545 7.0446 1.3326 7.1272 6.8803 1.3982 7.7897 1.5716 1.6471 1.2520 3.6034 2.5324 3.5576 1.4746 4.6919 3.2157 1.9531 2.0721 1.8731 2.8118 1.2211 1.2454 4.4001 1.2528 1.3202 1.3188 4.3682 9.0326 1.3129 1.0826 1.0944 1.0953 1.1801 2.6506 2.3847 5.9726 8.1830 1.0679 1.0690 1.0933 1.0642 1.0585 1.0864 1.1119 1.1119 1.0958 1.1045 1.0769 0.0004 0.0011 0.0044 0.0151 0.0183 0.0051 0.0068 0.0265 0.0243 0.0260 0.0698 0.1428 0.3117 0.1158 0.2154 0.2751 0.2585 0.3105 0.3852 0.5375 0.8767 0.5791 0.3958 1.5359 1.0384 0.9126 0.3322 1.9342 2.3817 1.4313 1.7696 4.1912 0.4066 0.4109 2.6741 0.5543 3.1332 3.3576 0.6949 3.8803 0.8973 0.9616 0.7625 2.3234 1.6799 2.4368 1.0558 3.5287 2.5048 1.6183 1.7987 1.6644 2.5051 1.1308 1.1615 4.2394 1.2355 1.3282 1.4010 4.6575 9.9156 1.4668 1.3371 1.3603 1.3731 1.4902 3.4316 3.2215 8.6361 12.4985 5.4690 5.4975 6.0659 5.9299 5.9015 6.0777 6.5583 6.5620 6.7949 6.9211 7.2762 0.1322 0.3893 0.0163 1.7926 5.6586 2.0019 0.4932 8.1079 10.4973 0.3131 0.0407 7.9579 0.3054 10.3385 0.3566 7.9594 4.2652 1.2587 0.3652 10.3625 0.8744 5.8950 1.9116 0.4432 4.3843 1.0350 145.2065 31.3788 4.7494 79.8061 9.9832 22.6777 8.3293 18.0909 29.5519 56.5644 13.0186 8.9602 0.0154 15.8734 19.4487 14.5641 37.2660 1.3019 20.4225 0.3917 57.0020 7.4412 44.2238 17.3109 225.4269 9.9585 182.0936 25.2724 10.7663 56.1994 3.5680 15.0554 4.3116 15.0137 130.2955 0.4142 1.2749 0.5953 0.6104 55.5977 41.6194 67.4989 37.9814 144.6006 18.0638 54.4691 5.9225 10.8515 0.3358 29.2581 1.9910 23.6332 1.3791 8.7765 28.9253 17 17 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.16 0.02 -0.14 -0.16 0.02 0.14 0.00 0.05 0.00 0.00 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