Gaussian 09 GINC-KIMIK2032 CBGUSER 000230273 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 302.48089999999985 0 1 AuxInfo=1/0/N:17,14,15,10,11,16,13,12,18,1,2,3,9,7,6,8,4,5/E:(2,3)(4,5)(10,11)(17,18)/CRV:6.3,7.3,8.3,9.3,13.2,14.2,17.1,18.1/rA:29ClClClO1O1NN2NN2CCC3C3CCC3CC3HHHHHHHHHHH/rB:;;;;;;s4s5;;s6;s6;s6s7;s8s12;s1s10;s2s11;s9s13;s16;s3s7s9;s10;s10;s11;s11;s14;s14;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19524.inp" -scrdir="/scratch/" chk=000230273.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000230273 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 35 16 16 14 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 34.9688527 15.9949146 15.9949146 14.0030740 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 3 0 0 2 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 4 5 6 6 6 7 7 8 9 9 10 10 10 11 11 11 12 13 14 14 15 15 16 17 17 17 14 15 18 8 8 10 11 12 12 18 13 16 18 14 19 20 15 21 22 13 16 23 24 25 26 17 27 28 29 1.7855 1.7835 1.7098 1.2176 1.2215 1.497 1.4862 1.3733 1.402 1.3473 1.4573 1.3545 1.3768 1.5307 1.1148 1.1207 1.5299 1.114 1.1213 1.4319 1.4319 1.1111 1.1056 1.1062 1.1141 1.4834 1.1031 1.106 1.1067 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 10 10 11 12 4 4 5 16 6 6 6 14 14 19 6 6 6 15 15 21 6 6 7 8 8 12 1 1 1 10 10 23 2 2 2 11 11 25 9 9 13 16 16 16 27 27 28 3 3 7 6 6 6 7 8 8 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 11 12 12 18 5 13 13 18 14 19 20 19 20 20 15 21 22 21 22 22 7 13 13 12 16 16 10 23 24 23 24 24 11 25 26 25 26 26 13 17 17 27 28 29 28 29 29 7 9 9 115.1693 119.9435 124.8855 118.0133 124.4249 118.4812 117.0879 117.0547 110.8558 108.8711 109.7418 111.016 109.8564 106.3928 111.9326 111.405 107.7547 111.1493 109.9827 104.2805 114.1713 127.4541 118.2951 123.5136 117.8162 118.463 107.7894 108.023 108.1879 111.557 113.0009 108.1214 107.4597 108.0721 108.1085 112.6456 112.3936 107.989 121.0484 116.7555 122.1744 111.8313 112.1105 112.0303 106.361 106.8646 107.2866 117.1792 116.7399 126.0738 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 11 11 11 12 12 12 10 10 10 12 12 12 10 10 11 11 18 18 12 12 4 4 5 5 18 18 16 16 6 6 6 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 6 6 7 7 8 8 12 12 9 9 9 13 13 13 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 12 12 12 12 13 13 13 13 16 16 16 16 16 16 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 18 18 13 13 13 13 16 16 18 18 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 17 17 14 19 20 14 19 20 15 21 22 15 21 22 7 13 7 13 6 13 3 9 12 16 12 16 13 17 3 7 1 23 24 1 23 24 1 23 24 2 25 26 2 25 26 2 25 26 8 16 8 16 9 17 9 17 27 28 29 27 28 29 -107.9242 14.4739 130.5488 72.5218 -165.0802 -49.0053 76.2806 -158.5773 -44.7671 -104.1905 20.9516 134.7618 11.0478 -172.2814 -168.4601 8.2106 169.3449 -7.6539 179.7232 -1.2809 -129.5146 55.8061 51.3456 -123.3337 -0.9061 177.4377 -175.2807 5.7196 166.5587 -75.0082 47.0653 45.4175 163.8505 -74.0759 -71.9816 46.4515 168.525 -172.5386 -53.6191 68.6453 62.1783 -178.9023 -56.6379 -52.7888 66.1306 -171.6049 20.7062 -164.6468 -162.7434 11.9036 167.2921 -10.9607 -7.6626 174.0847 -105.7666 13.5932 134.2835 72.5571 -168.0831 -47.3928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 149 174 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= 10153 NPrTT= 49863 LenC2= 8758 LenP2D= 27647. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.54D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00133 0.00341 0.00366 0.00477 0.00574 0.01001 0.01211 0.01523 0.01727 0.01961 0.02148 0.02348 0.02709 0.03261 0.04708 0.05033 0.05167 0.05385 0.05480 0.05559 0.05901 0.05963 0.06308 0.07145 0.07455 0.09152 0.09368 0.09523 0.12728 0.13633 0.15510 0.15902 0.15992 0.16043 0.16048 0.16092 0.16370 0.19691 0.22023 0.22320 0.22590 0.23455 0.24297 0.24734 0.24893 0.25004 0.25061 0.25162 0.25288 0.25820 0.27406 0.28216 0.29208 0.29504 0.29992 0.31022 0.31528 0.31590 0.32113 0.32174 0.32468 0.32758 0.32939 0.33030 0.33040 0.33104 0.33199 0.33468 0.34090 0.35091 0.37528 0.39423 0.41656 0.45002 0.47783 0.50851 0.52399 0.54902 0.77011 0.92913 1.03365 RFO step: Lambda=-1.70087448D-07. 1 2 0.00091040 0.00000039 0.00000031 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 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 3.55916 3.55678 3.41913 2.44201 2.45274 2.82246 2.80636 2.60678 2.60671 2.52683 2.76906 2.59507 2.55412 2.90463 2.08422 2.08251 2.90858 2.07820 2.09180 2.73127 2.69453 2.07465 2.07840 2.07886 2.07288 2.84839 2.08772 2.07715 2.08554 2.01840 2.06536 2.17984 2.05646 2.16190 2.07679 2.04363 2.02096 1.94672 1.87627 1.91863 1.91501 1.90750 1.89898 1.96022 1.93794 1.88038 1.92113 1.90319 1.85733 2.01345 2.21613 2.05288 2.13090 2.06200 2.08397 1.88775 1.85175 1.85135 1.95271 1.96878 1.94373 1.88342 1.84147 1.85983 1.96263 1.96039 1.94778 2.09753 2.02598 2.15897 1.95656 1.89207 1.93352 1.91166 1.85642 1.91335 2.02017 2.01894 2.24408 -2.01759 0.08243 2.14687 1.32487 -2.85830 -0.79385 1.31350 -2.81017 -0.78273 -2.04388 0.11564 2.14308 0.11657 -3.06732 -2.80393 0.29537 3.00076 -0.10270 3.12293 -0.01905 -2.35463 0.90830 0.82997 -2.19029 -0.03001 3.07286 -3.05338 0.08860 3.04498 -1.20488 1.00292 0.96786 3.00119 -1.07420 -1.11303 0.92030 3.12809 -3.02897 -1.00524 1.20934 1.08536 3.10908 -0.95953 -0.94602 1.07771 -2.99090 0.31827 -2.94614 -2.86646 0.15232 2.93859 -0.16119 -0.08502 3.09838 -2.22312 -0.11081 1.98931 0.87824 2.99054 -1.19252 0.00003 0.00001 -0.00002 -0.00007 -0.00005 0.00002 0.00005 0.00003 -0.00001 0.00000 0.00010 -0.00005 0.00000 -0.00002 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00005 -0.00009 0.00014 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00003 0.00000 0.00001 0.00003 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00014 0.00013 0.00001 0.00010 -0.00007 -0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00002 0.00002 0.00001 -0.00003 0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00002 -0.00002 0.00006 0.00006 0.00001 0.00000 0.00002 -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 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00007 0.00004 -0.00007 -0.00004 0.00008 0.00006 0.00001 0.00005 0.00003 0.00000 -0.00002 -0.00001 -0.00003 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00005 0.00006 0.00000 -0.00001 0.00000 -0.00001 -0.00003 0.00003 0.00001 0.00000 -0.00017 0.00003 0.00013 0.00000 0.00003 -0.00004 -0.00001 -0.00003 0.00001 -0.00002 0.00000 0.00010 -0.00006 -0.00004 -0.00001 0.00001 -0.00001 -0.00001 0.00006 -0.00004 -0.00004 0.00004 0.00001 0.00012 -0.00005 -0.00006 -0.00002 0.00002 -0.00003 -0.00004 0.00007 0.00000 0.00005 0.00000 0.00003 0.00001 -0.00004 -0.00005 0.00007 -0.00001 -0.00007 0.00013 0.00005 0.00000 -0.00004 -0.00009 -0.00006 -0.00002 -0.00001 0.00003 -0.00054 -0.00042 -0.00048 -0.00052 -0.00040 -0.00045 0.00023 0.00022 0.00017 0.00019 0.00017 0.00013 -0.00003 0.00009 0.00004 0.00016 0.00003 -0.00008 -0.00025 0.00029 0.00000 -0.00008 0.00031 0.00023 0.00022 0.00009 0.00018 -0.00036 0.00074 0.00074 0.00075 0.00069 0.00069 0.00070 0.00071 0.00070 0.00072 -0.00015 -0.00012 -0.00021 -0.00015 -0.00011 -0.00020 -0.00014 -0.00010 -0.00019 -0.00023 -0.00015 -0.00011 -0.00003 0.00004 0.00018 -0.00005 0.00009 -0.00119 -0.00112 -0.00117 -0.00132 -0.00125 -0.00130 0.00004 -0.00003 -0.00003 -0.00008 -0.00005 0.00008 0.00006 -0.00005 -0.00003 -0.00002 0.00022 -0.00006 0.00002 -0.00006 -0.00005 0.00005 -0.00004 0.00000 -0.00002 -0.00011 -0.00002 0.00000 0.00001 0.00002 0.00004 -0.00003 0.00001 0.00001 0.00001 0.00004 -0.00016 0.00015 -0.00007 0.00002 0.00001 -0.00005 0.00005 0.00000 -0.00010 0.00003 0.00006 0.00004 -0.00004 -0.00012 0.00004 -0.00003 0.00005 0.00011 -0.00005 -0.00021 0.00010 0.00013 0.00003 0.00001 -0.00004 0.00000 0.00001 -0.00009 -0.00002 0.00008 0.00002 0.00003 -0.00004 -0.00002 0.00006 0.00007 -0.00011 -0.00001 0.00004 -0.00002 0.00000 0.00002 0.00010 -0.00016 0.00007 -0.00003 0.00000 0.00004 -0.00003 0.00086 0.00088 0.00079 0.00074 0.00076 0.00067 -0.00011 -0.00010 -0.00016 -0.00003 -0.00002 -0.00007 -0.00050 0.00002 -0.00061 -0.00009 0.00056 0.00009 -0.00008 0.00006 0.00107 0.00104 0.00133 0.00130 -0.00006 0.00004 0.00006 -0.00008 -0.00020 -0.00020 -0.00013 -0.00012 -0.00012 -0.00005 -0.00014 -0.00014 -0.00007 0.00007 0.00007 0.00003 0.00006 0.00006 0.00002 0.00003 0.00003 -0.00001 -0.00079 -0.00075 -0.00026 -0.00023 0.00026 0.00014 0.00022 0.00010 0.00089 0.00070 0.00074 0.00100 0.00081 0.00085 0.00009 0.00004 0.00000 -0.00015 -0.00009 0.00016 0.00012 -0.00005 0.00002 0.00001 0.00022 -0.00008 0.00001 -0.00009 -0.00005 0.00004 -0.00006 0.00000 -0.00003 -0.00005 0.00004 0.00000 0.00001 0.00002 0.00003 -0.00006 0.00004 0.00002 0.00001 -0.00013 -0.00013 0.00028 -0.00007 0.00005 -0.00002 -0.00005 0.00003 0.00001 -0.00012 0.00002 0.00017 -0.00001 -0.00007 -0.00013 0.00005 -0.00004 0.00004 0.00017 -0.00009 -0.00025 0.00014 0.00013 0.00015 -0.00003 -0.00010 -0.00002 0.00004 -0.00012 -0.00007 0.00014 0.00001 0.00008 -0.00005 0.00002 0.00007 0.00003 -0.00016 0.00006 0.00003 -0.00009 0.00013 0.00007 0.00011 -0.00020 -0.00002 -0.00009 -0.00002 0.00003 0.00000 0.00032 0.00046 0.00032 0.00023 0.00036 0.00022 0.00011 0.00011 0.00001 0.00016 0.00016 0.00006 -0.00053 0.00011 -0.00058 0.00006 0.00059 0.00002 -0.00032 0.00035 0.00107 0.00096 0.00165 0.00153 0.00016 0.00013 0.00023 -0.00044 0.00054 0.00054 0.00062 0.00058 0.00057 0.00065 0.00057 0.00056 0.00065 -0.00008 -0.00005 -0.00018 -0.00009 -0.00005 -0.00018 -0.00011 -0.00007 -0.00020 -0.00102 -0.00090 -0.00038 -0.00026 0.00030 0.00032 0.00017 0.00019 -0.00030 -0.00043 -0.00044 -0.00032 -0.00045 -0.00045 3.55925 3.55682 3.41913 2.44186 2.45264 2.82262 2.80648 2.60674 2.60673 2.52685 2.76927 2.59499 2.55414 2.90454 2.08417 2.08255 2.90852 2.07819 2.09178 2.73122 2.69457 2.07465 2.07841 2.07887 2.07291 2.84833 2.08776 2.07717 2.08555 2.01827 2.06522 2.18011 2.05639 2.16195 2.07676 2.04358 2.02098 1.94673 1.87615 1.91865 1.91518 1.90749 1.89891 1.96009 1.93799 1.88034 1.92117 1.90336 1.85724 2.01319 2.21628 2.05301 2.13105 2.06197 2.08386 1.88773 1.85179 1.85123 1.95265 1.96893 1.94375 1.88351 1.84143 1.85985 1.96270 1.96042 1.94763 2.09760 2.02601 2.15888 1.95668 1.89214 1.93363 1.91146 1.85640 1.91326 2.02014 2.01896 2.24408 -2.01727 0.08289 2.14718 1.32510 -2.85793 -0.79363 1.31361 -2.81006 -0.78272 -2.04372 0.11580 2.14313 0.11604 -3.06721 -2.80451 0.29543 3.00136 -0.10268 3.12260 -0.01870 -2.35356 0.90926 0.83161 -2.18876 -0.02985 3.07299 -3.05314 0.08816 3.04552 -1.20434 1.00354 0.96844 3.00176 -1.07355 -1.11246 0.92086 3.12874 -3.02905 -1.00529 1.20916 1.08527 3.10903 -0.95971 -0.94613 1.07764 -2.99110 0.31725 -2.94704 -2.86683 0.15206 2.93889 -0.16087 -0.08485 3.09857 -2.22342 -0.11124 1.98888 0.87792 2.99010 -1.19297 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000142 0.000030 0.003482 0.000910 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.809203e-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 4 5 6 6 6 7 7 8 9 9 10 10 10 11 11 11 12 13 14 14 15 15 16 17 17 17 14 15 18 8 8 10 11 12 12 18 13 16 18 14 19 20 15 21 22 13 16 23 24 25 26 17 27 28 29 1.8834 1.8822 1.8093 1.2923 1.2979 1.4936 1.4851 1.3794 1.3794 1.3371 1.4653 1.3733 1.3516 1.5371 1.1029 1.102 1.5392 1.0997 1.1069 1.4453 1.4259 1.0979 1.0998 1.1001 1.0969 1.5073 1.1048 1.0992 1.1036 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 10 10 11 12 4 4 5 16 6 6 6 14 14 19 6 6 6 15 15 21 6 6 7 8 8 12 1 1 1 10 10 23 2 2 2 11 11 25 9 9 13 16 16 16 27 27 28 3 3 7 6 6 6 7 8 8 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 11 12 12 18 5 13 13 18 14 19 20 19 20 20 15 21 22 21 22 22 7 13 13 12 16 16 10 23 24 23 24 24 11 25 26 25 26 26 13 17 17 27 28 29 28 29 29 7 9 9 115.6461 118.3363 124.8954 117.8264 123.8677 118.9913 117.0914 115.7923 111.539 107.5024 109.9295 109.7218 109.2919 108.8037 112.3121 111.0356 107.7379 110.0726 109.0448 106.4171 115.362 126.9752 117.6211 122.0914 118.1441 119.4026 108.1604 106.0977 106.0746 111.8823 112.8029 111.3677 107.9123 105.5086 106.5606 112.4503 112.3219 111.5998 120.1797 116.0804 123.6998 112.1024 108.4078 110.7827 109.5302 106.3648 109.627 115.7469 115.6765 128.5766 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 11 11 11 12 12 12 10 10 10 12 12 12 10 10 11 11 18 18 12 12 4 4 5 5 18 18 16 16 6 6 6 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 6 6 7 7 8 8 12 12 9 9 9 13 13 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 12 12 12 12 13 13 13 13 16 16 16 16 16 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 18 18 13 13 13 13 16 16 18 18 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 17 14 19 20 14 19 20 15 21 22 15 21 22 7 13 7 13 6 13 3 9 12 16 12 16 13 17 3 7 1 23 24 1 23 24 1 23 24 2 25 26 2 25 26 2 25 26 8 16 8 16 9 17 9 17 27 28 29 27 28 -115.5997 4.7227 123.0065 75.9094 -163.7683 -45.4845 75.2578 -161.011 -44.8473 -117.1056 6.6255 122.7893 6.6789 -175.7444 -160.6534 16.9233 171.931 -5.8842 178.9306 -1.0913 -134.9103 52.0417 47.5536 -125.4944 -1.7193 176.0619 -174.9455 5.0763 174.4646 -69.0344 57.463 55.4546 171.9556 -61.547 -63.772 52.729 179.2265 -173.5472 -57.5961 69.2898 62.1863 178.1374 -54.9767 -54.2031 61.748 -171.3661 18.2356 -168.8012 -164.2358 8.7274 168.369 -9.2356 -4.8713 177.5241 -127.3753 -6.349 113.9792 50.3193 171.3456 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 302.48089999999985 AuxInfo=1/0/N:17,14,15,10,11,16,13,12,18,1,2,3,9,7,6,8,4,5/E:(2,3)(4,5)(10,11)(17,18)/CRV:6.3,7.3,8.3,9.3,13.2,14.2,17.1,18.1/rA:29ClClClO1O1NN2NN2CCC3C3CCC3CC3HHHHHHHHHHH/rB:;;;;;;s4s5;;s6;s6;s6s7;s8s12;s1s10;s2s11;s9s13;s16;s3s7s9;s10;s10;s11;s11;s14;s14;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.185327 0.000000 6.223883 8.909644 0.000000 7.873817 4.822515 6.617552 0.000000 6.457668 4.001746 6.386445 2.157835 0.000000 4.035079 4.038800 4.934067 3.995974 3.240961 0.000000 4.625022 6.297293 2.615935 4.694758 4.202790 2.329863 0.000000 6.804581 4.493664 5.854330 1.217600 1.221507 3.101947 3.779081 0.000000 7.001726 7.613035 2.633854 4.258957 4.507321 4.172970 2.427993 3.718320 0.000000 2.683511 4.691743 5.009175 5.491951 4.550931 1.497014 2.706061 4.559765 5.021861 0.000000 4.835132 2.675608 6.341218 3.652421 3.044125 1.486231 3.742122 3.023389 5.216534 2.518416 0.000000 4.825270 5.039364 3.921290 3.492491 2.974790 1.373329 1.401961 2.545295 2.819338 2.485854 2.535678 0.000000 6.160607 5.257349 4.426826 2.301908 2.288481 2.515565 2.432887 1.457345 2.426104 3.852939 3.099817 1.431895 0.000000 1.785516 5.218276 5.143463 6.163973 4.751421 2.493152 3.138771 5.060720 5.429820 1.530724 3.491478 3.143065 4.415908 0.000000 4.808695 1.783506 7.266900 4.188655 2.913948 2.499623 4.669841 3.463911 6.155947 3.193312 1.529912 3.485750 3.916904 3.578645 0.000000 7.134245 6.658986 3.884298 2.923918 3.390022 3.757621 2.791000 2.474249 1.354532 4.930337 4.483574 2.460729 1.431945 5.427180 5.346778 0.000000 8.556757 7.353437 5.042095 2.848779 3.873652 5.040001 4.273265 2.912261 2.417527 6.322080 5.495851 3.839326 2.552106 6.818231 6.260743 1.483420 0.000000 5.818902 7.395442 1.709798 4.925367 4.753929 3.557906 1.347306 4.156171 1.376760 4.048739 4.859621 2.356914 2.719351 4.384186 5.806774 2.329519 3.676638 0.000000 2.760514 4.275569 6.043232 5.966982 5.085798 2.136240 3.761153 5.146063 6.011280 1.114841 2.524445 3.379702 4.645468 2.193171 3.092130 5.817252 7.145890 5.092016 0.000000 2.988165 5.678179 4.378315 5.976261 5.303079 2.151811 2.455969 5.108466 4.801626 1.120663 3.324898 2.727793 4.141436 2.182737 4.240137 4.971167 6.414056 3.683097 1.789958 0.000000 5.899766 2.899977 6.533069 2.746545 2.747842 2.158319 4.037156 2.425789 5.003371 3.453380 1.113992 2.708415 2.767580 4.461870 2.193498 4.074136 4.859854 4.933577 3.549438 4.094518 0.000000 4.871343 2.798281 6.844816 4.501667 4.142786 2.117243 4.321869 4.035009 5.943710 2.645205 1.121344 3.306807 4.013959 3.854766 2.184165 5.315903 6.344888 5.483829 2.224848 3.310790 1.764837 0.000000 2.377038 6.073020 4.283558 6.254215 4.870066 2.896118 2.656028 5.104780 4.829853 2.197172 4.144859 3.049667 4.261290 1.111123 4.342075 5.032445 6.442717 3.713766 3.112381 2.461439 4.969541 4.644089 0.000000 2.375418 4.623910 5.857375 5.910286 4.224101 2.698441 3.718961 4.781206 5.780698 2.210855 3.356065 3.390252 4.434176 1.105552 2.988251 5.565515 6.842229 4.919482 2.668156 3.120960 4.316588 3.885758 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2.303707 3.903164 5.173861 4.819429 2.816592 3.246526 6.558098 5.356387 4.154024 2.814111 7.227389 6.171640 2.158006 1.106723 4.409864 7.251678 6.700381 4.540724 6.128680 7.004308 7.214753 7.055660 5.740091 1.774824 1.781999 0.000000 0.3134266 0.2409644 0.1432060 -14.25051 -14.08436 -14.04333 -14.03279 -10.04473 -10.04207 -10.00275 -9.99208 -9.98305 -9.97377 -9.96918 -9.96825 -9.91295 -9.21471 -9.18726 -9.18718 -7.04035 -7.02713 -7.02512 -7.01284 -7.01277 -6.99914 -6.99906 -6.99878 -6.99867 -1.20318 -1.03036 -0.96501 -0.92264 -0.85473 -0.83503 -0.81653 -0.80908 -0.79176 -0.71449 -0.70739 -0.70130 -0.64837 -0.61262 -0.59533 -0.57957 -0.57133 -0.55213 -0.52414 -0.51284 -0.50547 -0.47794 -0.46043 -0.45634 -0.45232 -0.44206 -0.43193 -0.42671 -0.40149 -0.39854 -0.39413 -0.39192 -0.37519 -0.36692 -0.36220 -0.35397 -0.34655 -0.31344 -0.30644 -0.30262 -0.29716 -0.28407 -0.27935 -0.27680 -0.27264 -0.26897 -0.26524 -0.26107 -0.23848 -0.22862 -0.14188 -0.09746 -0.08525 -0.01727 -0.00346 0.00497 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2.540113 0.000000 6.269118 5.444235 4.485430 2.377526 2.358830 2.527889 2.416692 1.465322 2.426454 3.851872 3.118583 1.445328 0.000000 1.883424 5.488614 5.130578 6.326270 4.774061 2.505797 3.140819 5.122406 5.436882 1.537063 3.575458 3.167249 4.471981 0.000000 5.118462 1.882169 7.426618 4.405171 3.025192 2.511963 4.761713 3.619188 6.305171 3.200074 1.539152 3.598207 4.078717 3.725387 0.000000 7.183597 6.833611 3.959071 2.958225 3.471384 3.780784 2.791258 2.480200 1.373250 4.930514 4.498101 2.479043 1.425883 5.464580 5.503983 0.000000 8.646560 7.571263 5.118014 2.880388 3.999094 5.099794 4.296158 2.960726 2.444947 6.357723 5.559658 3.891592 2.586519 6.883419 6.463512 1.507303 0.000000 5.746059 7.521798 1.809326 4.951857 4.773545 3.549947 1.337142 4.125757 1.351584 4.017227 4.825147 2.326521 2.678447 4.372228 5.903294 2.308199 3.672383 0.000000 2.899095 4.290968 6.049275 6.041612 4.975514 2.106666 3.730206 5.099999 5.989754 1.102919 2.486571 3.344183 4.622662 2.173277 2.970470 5.802551 7.170576 5.053293 0.000000 2.971575 5.716884 4.374540 6.024951 5.228180 2.137126 2.416292 5.052170 4.759478 1.102016 3.269047 2.674717 4.096579 2.167081 4.204751 4.938105 6.414411 3.638315 1.792875 0.000000 6.081896 2.962341 6.551587 2.809645 2.644847 2.141792 3.983232 2.355736 4.975985 3.444138 1.099735 2.673931 2.727192 4.500230 2.177220 4.043481 4.885666 4.862235 3.529805 4.040473 0.000000 5.106516 2.873450 6.782733 4.555788 4.100327 2.105318 4.223385 3.990850 5.850723 2.646931 1.106935 3.240896 3.953831 3.940922 2.169374 5.241757 6.326598 5.357515 2.244642 3.218149 1.767153 0.000000 2.428835 6.291611 4.289960 6.327793 4.819296 2.859729 2.652058 5.085517 4.802305 2.196746 4.163223 3.022996 4.250063 1.097856 4.448155 5.013598 6.435491 3.696795 3.096033 2.484735 4.929725 4.659737 0.000000 2.429830 4.969904 5.978974 6.244088 4.412596 2.784122 3.853401 5.025328 5.966446 2.209657 3.525863 3.564391 4.672873 1.099843 3.221410 5.788661 7.100991 5.057604 2.560746 3.104128 4.454022 4.031686 1.815166 0.000000 4.328917 2.420744 7.573005 5.428593 3.872041 2.791052 4.978006 4.533540 6.820159 2.937938 2.207345 4.028194 4.784214 3.212757 1.100083 6.186750 7.274337 6.223059 2.520125 4.005515 3.108066 2.550670 4.102317 2.603879 0.000000 5.553213 2.433669 7.445445 4.025301 2.259125 2.877403 4.848858 3.170897 6.131307 3.754941 2.203342 3.642556 3.855239 3.989274 1.096923 5.234341 6.065010 5.867060 3.777916 4.769715 2.517426 3.097147 4.520110 3.335421 1.817100 0.000000 8.897164 7.430514 5.841078 2.690612 3.588134 5.364366 4.832181 2.789282 3.238226 6.684641 5.706120 4.260172 2.875905 7.066202 6.371046 2.178441 1.104772 4.355846 7.470532 6.904209 5.014245 6.589555 6.637551 7.119163 7.213276 5.804745 0.000000 9.184997 8.632893 4.937807 3.974167 4.990789 5.903665 4.717235 4.015647 2.468691 7.043540 6.513952 4.603195 3.455441 7.492370 7.452843 2.127560 1.099178 3.812048 7.927633 6.981063 5.901130 7.250470 6.919304 7.790891 8.207821 7.055796 1.800175 0.000000 9.160444 7.462638 5.792703 2.619216 4.314106 5.359917 4.829842 3.125603 3.143804 6.683768 5.590443 4.285348 2.967164 7.409843 6.583931 2.161120 1.103622 4.312955 7.384849 6.725004 4.767690 6.245697 7.085963 7.633338 7.478474 6.280448 1.767924 1.800308 0.000000 0.2965829 0.2353338 0.1380194 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= 215 215 215 215 215 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 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= 10153 NPrTT= 49863 LenC2= 8722 LenP2D= 27409. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.55D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 215 215 215 215 215 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -2097.53852549952 -2097.66101541355 -0.122489914030 -2097.80069342816 -0.139678014609 -2094.63162616845 3.169067259706 -2097.65771526778 -3.026089099327 -2097.88156615705 -0.223850889271 -2097.89766048383 -0.016094326782 -2097.90810596910 -0.010445485266 -2097.91076751988 -0.002661550787 -2097.91107339259 -0.000305872703 -2097.91108270077 -0.000009308184 -2097.91108511096 -0.000002410190 -2097.91121044142 -0.000125330462 -2097.91121083497 -0.000000393547 -2097.91121038181 0.000000453164 -2097.91121089218 -0.000000510371 -2097.91121097178 -0.000000079605 -2097.91121097773 -0.000000005949 -2097.91121097817 -0.000000000440 -2097.91121097825 -0.000000000079 -2097.91121097825 -0.000000000001 -2097.91121098 21 2.091750309380e+03 -8.427701456162e+03 2.501261204990e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022702. IVT= 174548 IEndB= 174548 NGot= 939524096 MDV= 610349823 LenX= 610349823 LenY= 610298306 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.32966775e-02 2.26815490e-01 2.25320992e-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 17 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.031710016 -0.013819064 0.015525348 0.016211405 0.027435839 -0.021458106 -0.006282253 -0.024761117 0.031499328 -0.050828721 0.085847625 -0.023323041 0.055621006 -0.054952544 -0.061973291 0.007702621 0.004588545 -0.003249814 -0.003093219 0.005876479 -0.006114677 -0.002294854 -0.021806594 0.068394146 0.004192419 -0.009589132 0.016405494 -0.008435656 0.008023875 0.010189070 -0.005404764 0.005368369 0.009791762 -0.000494472 -0.010394400 0.014792127 -0.008009312 -0.007629689 0.018113083 -0.028185047 -0.001710901 -0.013176763 -0.010344357 -0.030752768 0.004438540 0.011516140 0.000917119 -0.000378328 -0.020344010 0.011222442 -0.006684179 0.003998261 0.032847555 -0.043706173 -0.006219513 -0.003843347 -0.004700873 0.001654970 -0.001524168 -0.010785251 0.003738328 -0.006112805 0.000625919 -0.003641371 -0.006959016 -0.004674691 0.004076197 0.006591474 -0.000995511 0.000562555 0.002835101 0.002826115 -0.001423780 0.004288409 0.002113211 0.005096842 0.006328033 0.007768228 0.001261880 -0.001058696 -0.003308712 0.006378363 -0.003614710 0.002213916 0.001280325 -0.003641913 -0.000166878 0.085847625 0.020983037 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2097.94090805195 -2097.94092584558 -0.000017793631 -2097.94092459540 0.000001250176 -2097.94092595456 -0.000001359155 -2097.94092602152 -0.000000066962 -2097.94092605144 -0.000000029916 -2097.94092605385 -0.000000002417 -2097.94092605396 -0.000000000109 -2097.94092605403 -0.000000000072 -2097.94092605 9 2.090931661665e+03 -8.370372293741e+03 2.473134338112e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022702. IVT= 174548 IEndB= 174548 NGot= 939524096 MDV= 610349823 LenX= 610349823 LenY= 610298306 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= 25651 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 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 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 V V V V -100.726353 -100.706502 -100.704607 -18.830404 -18.829179 -14.241578 -14.092059 -14.051892 -14.044367 -10.053151 -10.050949 -10.014057 -10.006405 -9.985858 -9.977846 -9.976035 -9.975800 -9.920885 -9.205330 -9.185093 -9.183213 -7.031380 -7.017899 -7.016172 -7.011044 -7.009119 -6.997219 -6.996839 -6.995353 -6.994990 -1.138110 -0.981816 -0.976177 -0.929087 -0.864049 -0.822965 -0.796879 -0.788612 -0.782708 -0.718898 -0.712604 -0.705423 -0.655611 -0.620608 -0.604329 -0.586171 -0.576874 -0.547041 -0.524079 -0.511416 -0.490735 -0.473733 -0.464052 -0.458636 -0.453300 -0.443094 -0.433058 -0.426777 -0.398526 -0.395856 -0.395181 -0.382123 -0.374611 -0.369353 -0.365942 -0.359114 -0.349071 -0.316890 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 1.22403 0.97409 1.01208 1.08424 0.92738 1.79030 1.80074 1.79626 0.22864 0.22784 0.22815 0.76118 0.89343 0.83739 0.72535 0.94701 0.83799 0.74384 1.22403 0.97410 1.01210 1.08505 0.92510 1.80047 1.78864 1.79815 0.22778 0.22873 0.22803 0.89123 0.74057 0.86089 0.92608 0.68706 0.88864 0.74386 1.22397 0.97513 1.00947 1.10084 0.90498 1.80393 1.79477 1.78829 0.22676 0.22805 0.22841 0.94368 0.81998 0.73891 0.94256 0.81360 0.68255 1.13278 0.85878 0.99310 0.94032 1.03020 0.92161 1.32641 0.30684 0.23949 0.42631 1.13276 0.85881 0.98966 0.94277 1.00393 1.12495 1.15469 0.29996 0.35254 0.34329 1.15917 0.83106 0.81587 0.72956 0.94817 1.05111 1.07202 0.03718 0.23608 0.25037 1.15963 0.83039 0.87754 0.73054 1.06556 0.94034 0.96033 0.06954 0.21919 0.13002 1.15965 0.83052 0.88804 0.67510 0.96323 0.95534 0.99303 0.20782 0.15332 0.17788 1.15978 0.83026 0.89213 0.74491 1.10558 0.89877 0.92346 0.17519 0.18782 0.03512 1.17434 0.81418 0.73930 0.62537 0.84909 0.87423 0.91084 0.13037 0.04119 0.16728 1.17433 0.81419 0.73505 0.65113 0.94306 0.82520 0.86636 0.17571 0.12571 0.08671 1.17438 0.81405 0.77623 0.24811 0.87739 0.81208 0.86438 -0.01216 0.12654 0.05745 1.17421 0.81395 0.74824 0.38326 0.92670 0.90028 0.79117 -0.03831 0.21257 -0.01320 1.17445 0.81410 0.73371 0.78227 0.81851 0.88783 0.88298 0.17836 0.12421 0.19918 1.17444 0.81411 0.73295 0.78514 0.92640 0.78830 0.87775 0.21334 0.12837 0.14935 1.17452 0.81389 0.77886 0.35857 0.93063 0.75856 0.83334 0.00289 0.13416 0.03040 1.17416 0.81430 0.72559 0.72353 0.87151 0.94516 0.93116 0.16443 0.21216 0.18866 1.17440 0.81426 0.77003 0.55611 0.89714 0.80999 0.82599 0.32444 0.15298 0.07939 0.51287 0.24743 0.50642 0.20776 0.51453 0.20960 0.50984 0.22523 0.50791 0.18160 0.51068 0.22289 0.51201 0.22199 0.50531 0.17071 0.50338 0.25272 0.50565 0.23221 0.50168 0.22977 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 Cl O O N N N N C C C C C C C C C H H H H H H H H H H H -0.039924 -0.030460 0.030254 -0.175842 -0.203350 -0.130581 0.016925 -0.003950 0.046981 -0.326182 -0.397450 0.261549 0.101143 -0.595597 -0.590147 0.184189 -0.750662 -0.404724 0.239701 0.285824 0.275868 0.264930 0.310488 0.266434 0.266000 0.323982 0.243908 0.262142 0.268550 0.00000 -2.58902494e-02 2.84213799e-01 9.13483248e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0658 0.7224 0.2322 0.7616 -130.6100 -134.0896 -144.5894 0.6255 3.9562 13.9096 5.8197 2.3400 -8.1597 0.6255 3.9562 13.9096 -172.0191 23.6380 -73.1428 -53.8931 28.2845 -54.7948 -42.4681 1.5407 -21.9521 14.6622 -4729.5834 -1857.2582 -2909.9816 -23.8485 319.1719 -5.4137 977.1603 282.8418 999.8446 -1178.0000 -1344.5767 -824.8572 428.0849 75.1325 -14.0356 0 -2097.9409261 9.334E-9 3.416E-5 4.3267872,1.7397668,-6.066554,0.46505,2.9413194,10.3414462 C01 [X(C9H11Cl3N4O2)] -0.0258902 0.2842138 0.0913483 @ 0.000024582 -0.000006173 0.000022951 0.000009728 -0.000001616 -0.000008517 0.000001314 0.000011304 -0.000020454 0.000019421 -0.000070883 0.000010651 -0.000071246 -0.000012593 0.000015643 -0.000037900 -0.000038109 -0.000024306 0.000057436 0.000000423 -0.000008019 0.000033394 0.000109420 -0.000127705 0.000003548 0.000026759 -0.000062436 0.000042787 -0.000036627 0.000018113 0.000053525 0.000045641 -0.000036831 -0.000080996 0.000032401 0.000026202 0.000022589 -0.000059202 0.000054244 -0.000045679 0.000049120 -0.000008371 -0.000021273 0.000014044 0.000041770 -0.000032752 -0.000049422 0.000051197 0.000052093 0.000001874 0.000014139 -0.000007089 0.000008296 0.000049594 -0.000024630 0.000012970 0.000010585 -0.000000498 0.000009987 0.000009915 0.000017462 0.000002992 0.000007241 -0.000017115 0.000000118 0.000002921 -0.000005422 0.000003414 0.000007201 0.000009643 -0.000010738 0.000009747 0.000007561 -0.000011298 -0.000008237 0.000017731 -0.000017572 -0.000002323 -0.000012748 -0.000007734 -0.000016874 -0.000007433 -0.000007322 -0.000014000 -0.000008035 0.000000526 -0.000014040 302.48089999999985 AuxInfo=1/0/N:17,14,15,10,11,16,13,12,18,1,2,3,9,7,6,8,4,5/E:(2,3)(4,5)(10,11)(17,18)/CRV:6.3,7.3,8.3,9.3,13.2,14.2,17.1,18.1/rA:29ClClClO1O1NN2NN2CCC3C3CCC3CC3HHHHHHHHHHH/rB:;;;;;;s4s5;;s6;s6;s6s7;s8s12;s1s10;s2s11;s9s13;s16;s3s7s9;s10;s10;s11;s11;s14;s14;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000230273 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C9H11Cl3N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 302.48089999999985 0 1 AuxInfo=1/0/N:17,14,15,10,11,16,13,12,18,1,2,3,9,7,6,8,4,5/E:(2,3)(4,5)(10,11)(17,18)/CRV:6.3,7.3,8.3,9.3,13.2,14.2,17.1,18.1/rA:29ClClClO1O1NN2NN2CCC3C3CCC3CC3HHHHHHHHHHH/rB:;;;;;;s4s5;;s6;s6;s6s7;s8s12;s1s10;s2s11;s9s13;s16;s3s7s9;s10;s10;s11;s11;s14;s14;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20404.inp" -scrdir="/scratch/" chk=000230273-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 000230273 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 35 16 16 14 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 34.9688527 15.9949146 15.9949146 14.0030740 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 3 0 0 2 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| 0.000161 0.000059 0.030907 0.008796 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.507912e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1708.3653724715 226 512 226 80 80 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 0 302.48089999999985 AuxInfo=1/0/N:17,14,15,10,11,16,13,12,18,1,2,3,9,7,6,8,4,5/E:(2,3)(4,5)(10,11)(17,18)/CRV:6.3,7.3,8.3,9.3,13.2,14.2,17.1,18.1/rA:29ClClClO1O1NN2NN2CCC3C3CCC3CC3HHHHHHHHHHH/rB:;;;;;;s4s5;;s6;s6;s6s7;s8s12;s1s10;s2s11;s9s13;s16;s3s7s9;s10;s10;s11;s11;s14;s14;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.649495 0.000000 6.048528 9.108180 0.000000 8.146063 5.034943 6.741992 0.000000 6.624356 4.188216 6.496137 2.285595 0.000000 4.150181 4.144529 4.995065 4.098904 3.161132 0.000000 4.594849 6.433274 2.676472 4.759049 4.208551 2.331471 0.000000 6.974320 4.683026 5.923796 1.292256 1.297932 3.079084 3.762185 0.000000 6.964403 7.784199 2.686935 4.312723 4.592557 4.195397 2.422519 3.736965 0.000000 2.777485 4.805426 5.016085 5.591245 4.496005 1.493580 2.684236 4.546441 5.008018 0.000000 5.059064 2.773720 6.379631 3.764452 3.017114 1.485061 3.722100 3.030574 5.223194 2.521147 0.000000 4.888633 5.198132 3.971888 3.592785 2.983500 1.379449 1.379412 2.546856 2.828636 2.467692 2.540113 0.000000 6.269119 5.444235 4.485430 2.377526 2.358830 2.527889 2.416693 1.465322 2.426454 3.851873 3.118583 1.445329 0.000000 1.883424 5.488615 5.130578 6.326270 4.774062 2.505797 3.140818 5.122407 5.436882 1.537063 3.575458 3.167249 4.471981 0.000000 5.118462 1.882170 7.426618 4.405170 3.025192 2.511963 4.761713 3.619188 6.305171 3.200073 1.539152 3.598207 4.078717 3.725388 0.000000 7.183597 6.833612 3.959071 2.958225 3.471384 3.780784 2.791259 2.480200 1.373250 4.930514 4.498101 2.479043 1.425882 5.464579 5.503983 0.000000 8.646560 7.571263 5.118014 2.880388 3.999094 5.099794 4.296158 2.960726 2.444947 6.357724 5.559658 3.891593 2.586518 6.883419 6.463512 1.507303 0.000000 5.746059 7.521799 1.809326 4.951856 4.773545 3.549947 1.337142 4.125757 1.351584 4.017228 4.825147 2.326522 2.678447 4.372228 5.903294 2.308198 3.672383 0.000000 2.899095 4.290968 6.049275 6.041612 4.975514 2.106666 3.730206 5.099999 5.989754 1.102919 2.486570 3.344183 4.622663 2.173278 2.970470 5.802551 7.170577 5.053294 0.000000 2.971574 5.716884 4.374540 6.024950 5.228179 2.137125 2.416292 5.052169 4.759478 1.102015 3.269046 2.674716 4.096579 2.167081 4.204750 4.938104 6.414411 3.638315 1.792875 0.000000 6.081895 2.962341 6.551587 2.809645 2.644847 2.141792 3.983232 2.355736 4.975984 3.444137 1.099734 2.673930 2.727192 4.500229 2.177219 4.043481 4.885666 4.862235 3.529804 4.040472 0.000000 5.106516 2.873450 6.782733 4.555788 4.100327 2.105319 4.223386 3.990850 5.850723 2.646931 1.106935 3.240896 3.953832 3.940923 2.169374 5.241757 6.326598 5.357516 2.244642 3.218149 1.767152 0.000000 2.428835 6.291611 4.289960 6.327792 4.819296 2.859728 2.652057 5.085517 4.802305 2.196746 4.163223 3.022995 4.250063 1.097855 4.448155 5.013598 6.435491 3.696796 3.096033 2.484735 4.929724 4.659738 0.000000 2.429831 4.969905 5.978974 6.244087 4.412596 2.784121 3.853400 5.025328 5.966446 2.209657 3.525863 3.564390 4.672873 1.099844 3.221410 5.788660 7.100990 5.057605 2.560746 3.104128 4.454021 4.031687 1.815166 0.000000 4.328917 2.420744 7.573005 5.428593 3.872041 2.791053 4.978007 4.533540 6.820159 2.937938 2.207346 4.028194 4.784215 3.212758 1.100084 6.186750 7.274337 6.223060 2.520125 4.005515 3.108066 2.550671 4.102317 2.603879 0.000000 5.553214 2.433669 7.445445 4.025300 2.259125 2.877403 4.848858 3.170896 6.131307 3.754942 2.203342 3.642556 3.855239 3.989274 1.096923 5.234341 6.065010 5.867060 3.777917 4.769714 2.517425 3.097147 4.520110 3.335422 1.817101 0.000000 8.897164 7.430514 5.841078 2.690612 3.588133 5.364366 4.832182 2.789282 3.238226 6.684642 5.706120 4.260172 2.875905 7.066202 6.371046 2.178441 1.104772 4.355846 7.470532 6.904209 5.014245 6.589555 6.637551 7.119163 7.213276 5.804744 0.000000 9.184996 8.632893 4.937807 3.974167 4.990788 5.903664 4.717235 4.015647 2.468691 7.043540 6.513952 4.603196 3.455440 7.492370 7.452843 2.127560 1.099177 3.812047 7.927633 6.981062 5.901130 7.250470 6.919303 7.790890 8.207822 7.055795 1.800175 0.000000 9.160443 7.462638 5.792703 2.619216 4.314105 5.359917 4.829842 3.125602 3.143804 6.683768 5.590442 4.285348 2.967163 7.409842 6.583931 2.161120 1.103622 4.312955 7.384849 6.725003 4.767690 6.245697 7.085962 7.633337 7.478474 6.280448 1.767924 1.800308 0.000000 C9H11Cl3N4O2 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 0 302.48089999999985 AuxInfo=1/0/N:17,14,15,10,11,16,13,12,18,1,2,3,9,7,6,8,4,5/E:(2,3)(4,5)(10,11)(17,18)/CRV:6.3,7.3,8.3,9.3,13.2,14.2,17.1,18.1/rA:29ClClClO1O1NN2NN2CCC3C3CCC3CC3HHHHHHHHHHH/rB:;;;;;;s4s5;;s6;s6;s6s7;s8s12;s1s10;s2s11;s9s13;s16;s3s7s9;s10;s10;s11;s11;s14;s14;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2965829 0.2353338 0.1380194 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= 10153 NPrTT= 49863 LenC2= 8722 LenP2D= 27409. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.55D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 215 215 215 215 215 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -2097.54544121963 -2097.67465609105 -0.129214871424 -2097.86896288018 -0.194306789129 -2097.82525593006 0.043706950120 -2097.92498937753 -0.099733447464 -2097.93593305162 -0.010943674096 -2097.93788478372 -0.001951732098 -2097.94051669210 -0.002631908376 -2097.94079022058 -0.000273528479 -2097.94079641054 -0.000006189968 -2097.94092181591 -0.000125405364 -2097.94092095138 0.000000864533 -2097.94092195022 -0.000000998844 -2097.94092169369 0.000000256532 -2097.94092229260 -0.000000598908 -2097.94092238144 -0.000000088839 -2097.94092238259 -0.000000001155 -2097.94092238270 -0.000000000108 -2097.94092238275 -0.000000000048 -2097.94092238 19 2.090931628483e+03 -8.370372416441e+03 2.473134493103e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023070. IVT= 174916 IEndB= 174916 NGot= 939524096 MDV= 610349455 LenX= 610349455 LenY= 610297938 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= 25651 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= 939523576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334857005. 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= 25651 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= 1.30D-14 1.11D-09 XBig12= 5.24D+02 1.02D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.30D-14 1.11D-09 XBig12= 3.49D+02 5.39D+00. 87 vectors produced by pass 2 Test12= 1.30D-14 1.11D-09 XBig12= 1.61D+00 1.21D-01. 87 vectors produced by pass 3 Test12= 1.30D-14 1.11D-09 XBig12= 1.82D-03 3.78D-03. 76 vectors produced by pass 4 Test12= 1.30D-14 1.11D-09 XBig12= 4.34D-07 4.70D-05. 15 vectors produced by pass 5 Test12= 1.30D-14 1.11D-09 XBig12= 3.52D-11 4.59D-07. 3 vectors produced by pass 6 Test12= 1.30D-14 1.11D-09 XBig12= 5.99D-15 1.01D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 442 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 223.374 -9.028 210.605 1.449 -4.725 94.696 423.173 -26.488 421.418 23.701 7.848 189.596 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2118.600S Thu Jan 4 15:08:55 2018 -100.72636 -100.70649 -100.70462 -18.83040 -18.82917 -14.24158 -14.09204 -14.05189 -14.04436 -10.05314 -10.05094 -10.01405 -10.00640 -9.98586 -9.97784 -9.97604 -9.97580 -9.92088 -9.20534 -9.18509 -9.18323 -7.03139 -7.01791 -7.01618 -7.01104 -7.00913 -6.99721 -6.99683 -6.99537 -6.99500 -1.13811 -0.98181 -0.97617 -0.92908 -0.86405 -0.82296 -0.79688 -0.78861 -0.78271 -0.71890 -0.71260 -0.70542 -0.65561 -0.62060 -0.60433 -0.58617 -0.57687 -0.54704 -0.52408 -0.51141 -0.49073 -0.47373 -0.46405 -0.45863 -0.45330 -0.44309 -0.43306 -0.42677 -0.39853 -0.39585 -0.39518 -0.38212 -0.37461 -0.36935 -0.36594 -0.35911 -0.34907 -0.31689 -0.30798 -0.29725 -0.29127 -0.28356 -0.27875 -0.27681 -0.27201 -0.26929 -0.26777 -0.26333 -0.24864 -0.23884 -0.16338 -0.10583 -0.09444 -0.05125 -0.04083 -0.03229 0.00998 0.04258 0.04544 0.06214 0.06864 0.07333 0.07978 0.09200 0.10165 0.10376 0.11895 0.12898 0.13835 0.14033 0.15136 0.15587 0.16641 0.17396 0.18069 0.18606 0.18743 0.19867 0.20610 0.21493 0.22534 0.23147 0.24244 0.24453 0.25461 0.26103 0.27328 0.27747 0.28403 0.29083 0.31435 0.31861 0.32304 0.33260 0.33930 0.34828 0.35280 0.35900 0.36960 0.38130 0.38966 0.40536 0.40971 0.42903 0.43603 0.45824 0.48090 0.49025 0.50152 0.52014 0.53585 0.54526 0.55156 0.58131 0.59526 0.60555 0.61031 0.62146 0.63397 0.65338 0.67321 0.67801 0.69143 0.69305 0.70279 0.70922 0.71409 0.71866 0.73486 0.74297 0.75398 0.76328 0.78366 0.79710 0.80944 0.82888 0.84535 0.85749 0.88040 0.88703 0.89975 0.91519 0.93884 0.95344 0.97678 1.02276 1.03295 1.05976 1.06670 1.07379 1.08638 1.09778 1.12328 1.14476 1.15745 1.18598 1.20834 1.24347 1.27458 1.32116 1.36630 1.41673 1.44803 1.53926 1.60596 1.68892 5.85484 5.87947 5.88514 5.88874 5.89014 5.89096 5.89241 5.90721 5.90987 8.64736 8.66702 8.81465 22.29366 22.39503 22.46408 22.47007 22.53826 22.56566 22.59460 22.60463 22.66219 31.29985 31.46793 31.47961 31.52152 41.44874 41.50873 217.52127 217.54419 217.71952 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 Cl O O N N N N C C C C C C C C C H H H H H H H H H H H -0.039925 -0.030446 0.030277 -0.175844 -0.203324 -0.130648 0.017004 -0.004069 0.046938 -0.326317 -0.397446 0.261535 0.101204 -0.595574 -0.590169 0.184161 -0.750645 -0.404606 0.239705 0.285872 0.275889 0.264939 0.310500 0.266428 0.266012 0.323965 0.243901 0.262144 0.268538 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 Cl O O N N N N C C C C C C C C C -0.039925 -0.030446 0.030277 -0.175844 -0.203324 -0.130648 0.017004 -0.004069 0.046938 0.199260 0.143382 0.261535 0.101204 -0.018646 -0.000192 0.184161 0.023938 -0.404606 0.00000 2.86264378e-02 -1.09813076e-01 -2.77383108e-01 2.23373570e+02 -9.02820965e+00 2.10605125e+02 1.44886996e+00 -4.72537476e+00 9.46956646e+01 -4.4912 -0.0028 -0.0021 0.0008 3.9792 7.0633 24.2237 39.7270 41.7625 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 24.1748 39.7121 41.7456 44.8405 66.8732 84.3703 97.5821 139.3284 145.3224 168.3071 170.6271 180.9415 199.4866 209.1720 224.5746 237.2937 250.9156 278.7494 308.7265 361.7900 406.0072 423.6459 449.8841 506.1075 534.9044 560.4165 584.4820 619.6740 654.2843 690.7209 700.0705 708.0787 747.3101 772.8845 784.2121 787.3807 845.4522 895.9562 969.8680 1003.4652 1015.7678 1041.7840 1043.7243 1054.5069 1058.7182 1089.5183 1117.0591 1180.9932 1206.1744 1213.5631 1254.7722 1260.3087 1263.9215 1273.9689 1290.5086 1308.9878 1341.6870 1356.2616 1362.7733 1368.7062 1400.6266 1432.5627 1444.4510 1455.9989 1457.8839 1459.3995 1474.1689 1484.4748 1495.5386 1539.9594 3004.2758 3010.5895 3038.1182 3067.1151 3070.0696 3084.4151 3103.2955 3113.0478 3138.3360 3160.4242 3164.4423 16.9648 17.7017 6.6050 11.2812 7.9004 8.2589 2.4565 1.0847 4.6301 3.4670 10.0379 7.2590 6.3150 8.4351 5.0617 8.8892 3.6433 3.8368 11.7980 4.1598 3.6967 5.0850 7.5997 6.9082 6.2645 4.6886 5.4545 6.7311 11.0470 10.5660 5.4896 6.2705 8.1967 5.6238 1.2533 1.1893 6.9007 6.1252 2.2982 1.5660 1.9779 3.2303 1.6452 3.4777 3.6828 1.9422 2.0150 3.4824 3.2157 1.8401 3.6980 1.6655 1.6101 1.6272 1.1914 1.4128 7.6135 1.2685 1.5662 4.0349 1.2318 1.8074 1.5917 1.1279 1.0816 1.1408 1.6710 2.3652 1.2510 3.7579 1.0383 1.0692 1.0592 1.0589 1.0576 1.0958 1.1042 1.0944 1.1004 1.1112 1.1098 0.0058 0.0164 0.0068 0.0134 0.0208 0.0346 0.0138 0.0124 0.0576 0.0579 0.1722 0.1400 0.1481 0.2174 0.1504 0.2949 0.1351 0.1756 0.6625 0.3208 0.3590 0.5377 0.9063 1.0426 1.0561 0.8676 1.0979 1.5229 2.7863 2.9701 1.5852 1.8523 2.6971 1.9793 0.4541 0.4344 2.9062 2.8970 1.2737 0.9291 1.2024 2.0656 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