Gaussian 09 GINC-KIMIK2063 CBGUSER 000229930 EM64L-G09RevD.01 5-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 295.09759999999983 0 1 AuxInfo=1/0/N:17,18,13,14,11,12,15,16,9,10,7,8,1,2,4,5,6,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.3/rA:26ClClS3OOO1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s3;s3;s3;s4s7;s5s8;s7;s8;s9;s10;s1s11;s2s12;s13s15;s14s16;s11;s12;s13;s14;s17;s18;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19433.inp" -scrdir="/scratch/" chk=000229930.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000229930 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 35 35 32 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 3 4 4 5 5 7 7 8 8 9 10 11 11 12 12 13 13 14 14 15 16 17 18 15 16 6 7 8 9 25 10 26 9 11 10 12 13 14 15 19 16 20 17 21 18 22 17 18 23 24 1.7207 1.7206 1.5506 1.751 1.7494 1.3385 1.0578 1.3378 1.0598 1.4039 1.4065 1.4037 1.4068 1.4277 1.4281 1.3847 1.0929 1.3844 1.0929 1.3774 1.0905 1.3771 1.0905 1.415 1.4156 1.0929 1.0929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 9 10 3 3 9 3 3 10 4 4 7 5 5 8 7 7 15 8 8 16 9 9 17 10 10 18 1 1 11 2 2 12 13 13 15 14 14 16 3 3 3 4 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 7 8 8 25 26 9 11 11 10 12 12 7 13 13 8 14 14 15 19 19 16 20 20 17 21 21 18 22 22 11 17 17 12 18 18 15 23 23 16 24 24 103.2621 103.4393 103.0781 114.4877 114.3496 122.3548 118.2439 119.2977 122.6197 117.9288 119.3844 125.0824 114.2786 120.6384 124.9345 114.474 120.5912 119.3874 120.7239 119.8886 119.32 120.7006 119.9795 119.5355 118.227 122.2371 119.5095 118.2326 122.2578 119.5497 118.5794 121.8709 119.556 118.5726 121.8713 119.2693 121.0639 119.6669 119.3105 121.0636 119.6256 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 8 8 6 6 7 7 25 25 26 26 3 3 11 11 3 3 9 9 3 3 12 12 3 3 10 10 4 4 7 7 5 5 8 8 7 7 19 19 8 8 20 20 9 9 21 21 10 10 22 22 1 1 11 11 2 2 12 12 3 3 3 3 3 3 3 3 4 4 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 7 7 7 7 8 8 8 8 9 9 10 10 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 9 11 9 11 10 12 10 12 7 13 8 14 4 13 4 13 15 19 15 19 5 14 5 14 16 20 16 20 17 21 17 21 18 22 18 22 1 17 1 17 2 18 2 18 15 23 15 23 16 24 16 24 13 23 13 23 14 24 14 24 7.2632 -176.4679 114.7144 -69.0167 1.8657 -175.1336 -105.4512 77.5496 2.4588 -177.2721 -5.3436 174.4392 -3.3628 176.3521 -179.5938 0.1212 -176.4327 3.6378 -0.0467 -179.9762 1.5077 -178.2627 178.4649 -1.3054 178.1057 -1.8665 1.0062 -178.966 179.7854 -0.4507 0.0413 179.8052 -179.1715 0.886 0.6217 -179.3209 179.8579 -0.1905 -0.212 179.7396 179.943 -0.037 -0.0846 179.9354 -0.2715 179.7732 179.9744 0.019 0.35 -179.8428 -179.7099 0.0973 -179.6945 0.2615 0.3534 -179.6906 179.3693 -0.4407 -0.6505 179.5395 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 156 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 26 26 26 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= 9316 NPrTT= 46152 LenC2= 8046 LenP2D= 25438. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 4.57D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00513 0.01030 0.01726 0.01784 0.01888 0.01961 0.01984 0.02000 0.02044 0.02058 0.02069 0.02092 0.02098 0.02125 0.02135 0.02145 0.02173 0.02216 0.02232 0.02264 0.07381 0.09179 0.12772 0.15667 0.15746 0.15947 0.15999 0.16006 0.16018 0.17072 0.18410 0.21357 0.22459 0.22822 0.23015 0.23368 0.23720 0.24373 0.24610 0.24996 0.25059 0.25576 0.27711 0.31345 0.32704 0.33501 0.34093 0.34462 0.34480 0.34494 0.34506 0.34754 0.34767 0.37414 0.38612 0.39117 0.39453 0.39851 0.41005 0.42421 0.43147 0.43267 0.44519 0.46068 0.47084 0.47707 0.48834 0.50110 0.60609 0.65466 0.87974 0.96688 RFO step: Lambda=-1.07249665D-06. 1 2 3 0.00164639 0.00000131 0.00000000 0.00000110 0.00000078 0.00000078 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 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 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 3.43917 3.43729 3.29601 3.58519 3.51648 2.60794 1.94442 2.59388 1.96696 2.69554 2.66071 2.69670 2.66886 2.68628 2.68698 2.65489 2.06823 2.65426 2.06901 2.65698 2.06662 2.65665 2.06642 2.66904 2.67225 2.06668 2.06698 1.75194 1.79310 1.77196 1.91534 1.91042 2.05620 2.08072 2.14226 2.08873 2.05121 2.14288 2.17576 2.06280 2.04462 2.15806 2.07914 2.04598 2.05926 2.12088 2.10291 2.05639 2.11956 2.10724 2.11489 2.05251 2.11573 2.11074 2.05648 2.11587 2.07774 2.08726 2.11819 2.07952 2.08694 2.11672 2.08703 2.09830 2.09778 2.09240 2.09681 2.09386 0.59235 -2.64255 2.43250 -0.80240 0.40185 -2.71163 -1.40574 1.76395 -0.24989 2.89116 -0.24750 2.89393 -0.10890 3.03323 3.12953 -0.01152 -3.03690 0.12250 0.00655 -3.11723 -0.02446 3.11729 3.08749 -0.05395 -3.11909 0.02015 0.05155 -3.09240 -3.13802 -0.00717 0.00307 3.13392 -3.11981 0.00693 0.02163 -3.13482 -3.13523 0.00711 -0.01125 3.13109 3.12838 -0.01657 -0.01088 3.12736 0.00990 3.13811 -3.12056 0.00765 0.01082 3.13602 -3.11541 0.00980 3.12708 -0.00113 -0.01526 3.13971 3.12452 -0.00071 -0.01370 -3.13894 0.00005 0.00004 -0.00020 0.00015 0.00021 -0.00020 -0.00010 -0.00001 0.00010 0.00004 0.00006 0.00015 0.00002 0.00003 0.00005 0.00004 -0.00003 0.00006 -0.00001 -0.00003 0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00003 0.00002 0.00002 -0.00009 0.00030 0.00016 -0.00018 0.00002 0.00024 -0.00034 0.00011 0.00006 0.00000 -0.00005 0.00026 -0.00011 -0.00015 -0.00001 0.00005 -0.00004 -0.00005 0.00002 0.00002 0.00004 -0.00001 -0.00003 0.00005 -0.00003 -0.00003 0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00003 0.00002 -0.00002 0.00000 0.00006 -0.00003 -0.00004 0.00001 0.00000 0.00004 0.00003 0.00005 0.00002 0.00001 -0.00002 -0.00003 -0.00003 -0.00007 -0.00007 -0.00001 -0.00001 0.00002 0.00002 -0.00001 0.00002 -0.00002 0.00001 -0.00005 -0.00005 -0.00003 -0.00002 0.00005 0.00005 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00017 -0.00014 0.00021 0.00016 -0.00031 -0.00040 0.00001 -0.00013 0.00014 -0.00013 0.00012 0.00006 -0.00001 0.00017 -0.00003 -0.00002 -0.00001 0.00009 -0.00001 -0.00013 0.00001 0.00005 0.00000 0.00010 -0.00002 0.00001 0.00002 -0.00014 -0.00028 -0.00002 -0.00028 0.00040 0.00045 -0.00067 0.00015 -0.00013 -0.00012 0.00025 0.00013 0.00006 -0.00019 -0.00021 0.00034 -0.00013 0.00001 0.00005 -0.00006 -0.00016 0.00001 0.00015 0.00009 -0.00009 0.00000 -0.00009 0.00018 -0.00009 0.00016 -0.00002 -0.00014 0.00008 0.00000 -0.00008 0.00008 -0.00004 -0.00005 0.00019 -0.00008 -0.00011 -0.00059 -0.00134 -0.00093 -0.00168 0.00161 0.00149 0.00184 0.00172 0.00165 0.00148 -0.00084 -0.00080 -0.00043 -0.00026 0.00041 0.00057 0.00035 0.00073 -0.00042 -0.00004 -0.00044 -0.00049 -0.00032 -0.00036 0.00039 0.00044 0.00027 0.00032 -0.00019 -0.00010 -0.00035 -0.00025 0.00017 0.00007 0.00021 0.00011 -0.00001 0.00004 -0.00038 -0.00033 -0.00003 -0.00002 -0.00007 -0.00007 -0.00001 0.00000 -0.00010 -0.00009 0.00002 0.00004 0.00011 0.00014 0.00022 0.00021 0.00017 0.00016 -0.00011 -0.00014 -0.00012 -0.00014 0.00033 0.00026 -0.00031 0.00032 0.00102 -0.00004 -0.00016 -0.00005 -0.00009 0.00004 0.00004 -0.00014 0.00002 -0.00006 0.00010 0.00013 -0.00009 0.00011 -0.00002 0.00010 0.00001 0.00001 0.00004 -0.00012 -0.00003 0.00001 0.00000 0.00002 0.00017 -0.00005 0.00003 0.00035 0.00006 -0.00018 0.00016 0.00025 -0.00071 0.00049 -0.00008 0.00015 -0.00007 0.00042 -0.00009 -0.00033 -0.00020 0.00037 -0.00017 -0.00033 0.00023 0.00011 0.00001 0.00011 -0.00012 0.00006 -0.00014 0.00007 -0.00014 0.00003 0.00011 -0.00006 0.00003 0.00004 0.00000 -0.00008 0.00008 0.00006 -0.00004 -0.00002 -0.00018 0.00024 -0.00001 0.00041 0.00020 -0.00051 0.00015 -0.00056 -0.00181 -0.00163 0.00005 -0.00020 0.00088 0.00070 0.00047 0.00029 -0.00068 -0.00021 -0.00025 0.00022 -0.00134 -0.00109 -0.00062 -0.00037 0.00097 0.00130 0.00025 0.00057 -0.00034 -0.00046 -0.00017 -0.00029 0.00060 0.00032 0.00036 0.00008 0.00002 0.00009 -0.00044 -0.00037 -0.00026 -0.00011 -0.00059 -0.00043 0.00002 -0.00018 0.00015 -0.00005 -0.00026 0.00004 0.00003 0.00033 0.00009 0.00030 0.00002 0.00022 0.00029 -0.00001 0.00013 -0.00017 0.00016 0.00012 -0.00011 0.00049 0.00071 -0.00044 -0.00015 -0.00017 0.00004 -0.00009 0.00016 -0.00009 0.00001 0.00011 0.00007 0.00011 -0.00010 0.00020 -0.00004 -0.00004 0.00002 0.00007 0.00004 -0.00003 -0.00005 0.00002 0.00002 -0.00012 -0.00011 -0.00007 -0.00024 0.00075 0.00051 -0.00085 0.00031 0.00012 -0.00083 0.00073 0.00005 0.00021 -0.00026 0.00020 0.00025 -0.00046 -0.00019 0.00042 -0.00024 -0.00050 0.00024 0.00026 0.00010 0.00002 -0.00012 -0.00002 0.00004 -0.00002 0.00002 0.00001 -0.00003 0.00002 0.00002 -0.00004 0.00008 -0.00011 0.00003 0.00026 -0.00012 -0.00013 -0.00077 -0.00111 -0.00093 -0.00127 0.00181 0.00099 0.00199 0.00116 -0.00016 -0.00015 -0.00079 -0.00100 0.00045 0.00044 0.00087 0.00086 -0.00032 0.00052 -0.00067 0.00017 -0.00178 -0.00158 -0.00094 -0.00073 0.00136 0.00174 0.00052 0.00089 -0.00053 -0.00056 -0.00052 -0.00055 0.00076 0.00039 0.00057 0.00020 0.00001 0.00013 -0.00082 -0.00070 -0.00029 -0.00013 -0.00066 -0.00050 0.00002 -0.00018 0.00005 -0.00015 -0.00025 0.00008 0.00014 0.00047 0.00031 0.00051 0.00019 0.00038 0.00018 -0.00015 0.00002 -0.00031 3.43932 3.43741 3.29590 3.58568 3.51720 2.60749 1.94427 2.59371 1.96701 2.69545 2.66087 2.69661 2.66887 2.68639 2.68704 2.65499 2.06813 2.65446 2.06897 2.65695 2.06664 2.65672 2.06646 2.66901 2.67220 2.06670 2.06700 1.75182 1.79299 1.77188 1.91509 1.91117 2.05671 2.07987 2.14258 2.08885 2.05038 2.14362 2.17581 2.06301 2.04436 2.15826 2.07940 2.04552 2.05906 2.12130 2.10268 2.05589 2.11980 2.10749 2.11499 2.05253 2.11561 2.11072 2.05652 2.11585 2.07776 2.08727 2.11816 2.07954 2.08696 2.11668 2.08711 2.09819 2.09781 2.09266 2.09669 2.09373 0.59159 -2.64366 2.43157 -0.80367 0.40367 -2.71065 -1.40376 1.76511 -0.25005 2.89101 -0.24829 2.89293 -0.10844 3.03367 3.13040 -0.01066 -3.03722 0.12303 0.00588 -3.11706 -0.02625 3.11571 3.08655 -0.05468 -3.11773 0.02189 0.05206 -3.09151 -3.13855 -0.00773 0.00255 3.13337 -3.11904 0.00732 0.02220 -3.13462 -3.13522 0.00724 -0.01207 3.13039 3.12809 -0.01670 -0.01154 3.12686 0.00992 3.13793 -3.12051 0.00750 0.01057 3.13610 -3.11527 0.01026 3.12739 -0.00063 -0.01507 3.14009 3.12470 -0.00086 -0.01369 -3.13925 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000341 0.000074 0.005804 0.001646 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.078674e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 3 3 3 4 4 5 5 7 7 8 8 9 10 11 11 12 12 13 13 14 14 15 16 17 18 15 16 6 7 8 9 25 10 26 9 11 10 12 13 14 15 19 16 20 17 21 18 22 17 18 23 24 1.8199 1.8189 1.7442 1.8972 1.8608 1.3801 1.0289 1.3726 1.0409 1.4264 1.408 1.427 1.4123 1.4215 1.4219 1.4049 1.0945 1.4046 1.0949 1.406 1.0936 1.4058 1.0935 1.4124 1.4141 1.0936 1.0938 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0001|-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 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 6 6 7 9 10 3 3 9 3 3 10 4 4 7 5 5 8 7 7 15 8 8 16 9 9 17 10 10 18 1 1 11 2 2 12 13 13 15 14 14 16 3 3 3 4 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 7 8 8 25 26 9 11 11 10 12 12 7 13 13 8 14 14 15 19 19 16 20 20 17 21 21 18 22 22 11 17 17 12 18 18 15 23 23 16 24 24 100.3787 102.7373 101.5256 109.7408 109.4592 117.8117 119.2165 122.7427 119.6754 117.5256 122.7782 124.6621 118.1896 117.1484 123.6478 119.1262 117.226 117.9867 121.5174 120.488 117.8225 121.4416 120.7357 121.1743 117.6002 121.2226 120.9365 117.8273 121.2306 119.0457 119.591 121.3632 119.1478 119.5727 121.2793 119.5778 120.2239 120.1939 119.8858 120.1381 119.9694 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 6 6 8 8 6 6 7 7 25 25 26 26 3 3 11 11 3 3 9 9 3 3 12 12 3 3 10 10 4 4 7 7 5 5 8 8 7 7 19 19 8 8 20 20 9 9 21 21 10 10 22 22 1 1 11 11 2 2 12 3 3 3 3 3 3 3 3 4 4 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 7 7 7 7 8 8 8 8 9 9 10 10 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 9 11 9 11 10 12 10 12 7 13 8 14 4 13 4 13 15 19 15 19 5 14 5 14 16 20 16 20 17 21 17 21 18 22 18 22 1 17 1 17 2 18 2 18 15 23 15 23 16 24 16 24 13 23 13 23 14 24 14 33.9393 -151.407 139.3723 -45.9741 23.0245 -155.3652 -80.5432 101.067 -14.3174 165.6514 -14.1806 165.81 -6.2394 173.7914 179.3089 -0.6602 -174.0016 7.0189 0.3754 -178.6041 -1.4017 178.6075 176.8999 -3.0909 -178.7106 1.1543 2.9535 -177.1817 -179.7952 -0.4106 0.176 179.5605 -178.7518 0.3969 1.2394 -179.6119 -179.6352 0.4076 -0.6448 179.398 179.2427 -0.9495 -0.6231 179.1846 0.5671 179.8004 -178.795 0.4382 0.6198 179.6808 -178.4997 0.5613 179.1685 -0.065 -0.8745 179.892 179.0217 -0.0408 -0.7852 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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|-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 0 295.09759999999983 AuxInfo=1/0/N:17,18,13,14,11,12,15,16,9,10,7,8,1,2,4,5,6,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.3/rA:26ClClS3OOO1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s3;s3;s3;s4s7;s5s8;s7;s8;s9;s10;s1s11;s2s12;s13s15;s14s16;s11;s12;s13;s14;s17;s18;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.303383 0.000000 5.390954 5.385350 0.000000 5.827210 7.859260 3.134769 0.000000 7.587016 5.827098 3.135685 4.108119 0.000000 6.568535 6.565867 1.550562 2.524582 2.527260 0.000000 3.994774 5.812962 1.751031 2.433641 4.072239 2.591537 0.000000 5.712757 3.994286 1.749403 4.208763 2.431191 2.593363 2.740952 0.000000 4.493664 7.042797 2.769130 1.338529 4.417704 2.881252 1.403878 3.794656 0.000000 6.813450 4.494093 2.770952 4.520056 1.337801 2.885233 3.715463 1.403682 4.428826 0.000000 2.688585 5.322635 2.715722 3.684990 5.109092 3.902738 1.406467 3.291913 2.425173 4.450914 0.000000 5.312089 2.688309 2.710120 5.319411 3.684133 3.901304 3.377158 1.406769 4.629818 2.426339 3.338956 0.000000 3.979362 7.757842 4.091361 2.324078 5.666403 4.305850 2.460059 4.978113 1.427657 5.620560 2.819691 5.603854 0.000000 7.471186 3.979648 4.092648 5.811733 2.326400 4.309558 4.907518 2.459693 5.648935 1.428095 5.402312 2.820848 6.708925 0.000000 1.720700 6.214340 4.005653 4.107492 6.176474 4.998548 2.409777 4.561256 2.773012 5.594882 1.384730 4.556442 2.409404 6.464492 0.000000 6.112832 1.720615 4.001108 6.408727 4.107513 4.997309 4.612323 2.408916 5.765355 2.773554 4.493190 1.384388 6.657720 2.410170 5.559481 0.000000 2.700453 7.394975 4.571203 3.592945 6.429734 5.179321 2.822125 5.286236 2.423685 6.113148 2.447198 5.571699 1.377408 7.062496 1.414983 6.567405 0.000000 7.160132 2.700773 4.569167 6.632933 3.593894 5.180126 5.269359 2.820811 6.216233 2.423493 5.416662 2.447422 7.161307 1.377113 6.445705 1.415572 7.258403 0.000000 2.831756 4.506435 2.858842 4.599199 5.319306 4.293848 2.177904 3.139790 3.422610 4.440405 1.092912 2.771004 3.912346 5.246216 2.149471 3.900490 3.432572 5.025951 0.000000 4.680174 2.833146 2.849572 5.543773 4.596989 4.289205 3.307860 2.177930 4.678869 3.423233 2.926966 1.092913 5.538129 3.913518 4.128524 2.150131 5.314481 3.433499 2.084402 0.000000 4.865428 8.755042 4.936328 2.507255 6.185526 4.870797 3.431163 5.845332 2.167964 6.328843 3.909469 6.580590 1.090497 7.418056 3.417428 7.597132 2.165389 7.983930 5.002300 6.584309 0.000000 8.405593 4.865684 4.939124 6.301156 2.511410 4.876098 5.742694 3.430950 6.313173 2.168429 6.343122 3.910647 7.358809 1.090510 7.347237 3.418255 7.818293 2.165344 6.272840 5.003481 7.960227 0.000000 2.835192 8.169630 5.663206 4.477733 7.434774 6.243464 3.914628 6.330301 3.426572 7.124349 3.426116 6.540109 2.155242 8.004979 2.174236 7.461458 1.092861 8.152029 4.317621 6.247597 2.523053 8.733491 0.000000 7.902490 2.834844 5.661272 7.650315 4.479678 6.244606 6.311018 3.913352 7.231508 3.426584 6.374319 3.426021 8.109587 2.155029 7.325336 2.174376 8.148094 1.092928 5.942530 4.318380 8.913597 2.523129 8.986702 0.000000 6.404274 7.619882 2.629668 1.057827 3.402496 1.611330 2.590971 3.738848 2.021004 3.950199 3.983551 4.989621 3.272875 5.313768 4.699721 6.079394 4.434493 6.230625 4.724682 5.305301 3.560795 5.774470 5.395854 7.268357 0.000000 7.424955 6.399947 2.629878 3.348643 1.059833 1.608757 3.616709 2.587085 3.831905 2.020425 4.832164 3.979160 5.166117 3.274112 5.899987 4.696193 6.055787 4.433024 5.155581 4.718011 5.640169 3.564777 7.084491 5.395392 2.501548 0.000000 0.3807610 0.2455287 0.1637227 -18.78017 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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 -100.71926 -100.71825 -88.25245 -18.78986 -18.78869 -18.78017 -10.00122 -10.00019 -9.97542 -9.97436 -9.95964 -9.95836 -9.94884 -9.94710 -9.93768 -9.93639 -9.92901 -9.92801 -9.20051 -9.19950 -7.85566 -7.02590 -7.02488 -7.01221 -7.01186 -7.01121 -7.01085 -5.87691 -5.87382 -5.86532 -1.02685 -0.98965 -0.97919 -0.85178 -0.84753 -0.81606 -0.79108 -0.76132 -0.72800 -0.69772 -0.68052 -0.66118 -0.61591 -0.59489 -0.57374 -0.57104 -0.52571 -0.50412 -0.49562 -0.48200 -0.47091 -0.46390 -0.43726 -0.43610 -0.42987 -0.41576 -0.41202 -0.39371 -0.38322 -0.37904 -0.37514 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2.808280 5.792729 3.760412 4.090883 3.779584 1.412302 5.145019 2.492639 3.686825 0.000000 4.110989 8.576955 4.171208 2.403898 5.302066 4.432645 2.430188 5.253582 1.421516 5.620142 2.837765 6.156716 0.000000 6.705495 4.113168 4.158448 6.302549 2.409520 4.444072 4.804391 2.432036 5.837438 1.421886 4.874643 2.843962 6.770143 0.000000 1.819930 6.913624 4.162550 4.218042 5.392421 5.167830 2.410952 4.587485 2.839070 5.147014 1.404905 5.015976 2.435608 5.963410 0.000000 6.266953 1.818933 4.115488 6.972602 4.213424 5.189295 4.929909 2.412287 6.284529 2.841457 4.645490 1.404574 7.201878 2.440731 5.845402 0.000000 2.801003 8.221961 4.693086 3.701390 5.809185 5.329134 2.800986 5.450436 2.463084 5.877408 2.456441 6.113425 1.406015 6.835265 1.412395 7.026227 0.000000 6.728344 2.801253 4.658858 7.197596 3.700568 5.343289 5.361614 2.798321 6.585213 2.460369 5.164466 2.456622 7.475442 1.405841 6.273805 1.414093 7.352115 0.000000 2.916684 4.797988 2.998576 4.670222 4.457641 4.439221 2.188925 2.856279 3.481310 3.726015 1.094459 2.922023 3.932108 4.413693 2.175279 3.766715 3.447218 4.432703 0.000000 5.721389 2.922736 2.932290 5.965073 4.655625 4.459578 3.912479 2.192377 5.289066 3.485175 3.757519 1.094871 6.272144 3.938700 5.064845 2.177951 6.188395 3.449894 2.957945 0.000000 4.984075 9.644744 5.012246 2.591938 5.971952 4.994452 3.414963 6.193449 2.158045 6.465572 3.931153 7.173294 1.093607 7.644348 3.436523 8.228338 2.183336 8.441766 5.025457 7.298862 0.000000 7.353382 4.984133 5.011193 6.799772 2.610785 5.004477 5.542334 3.418020 6.419802 2.160816 5.656616 3.937239 7.289402 1.093501 6.627333 3.440642 7.391767 2.183175 5.295458 5.031887 8.083456 0.000000 2.931226 9.081010 5.786131 4.575457 6.773384 6.380383 3.894605 6.498722 3.452494 6.871912 3.443272 7.113808 2.172785 7.756680 2.178211 7.959428 1.093640 8.254209 4.344833 7.175670 2.523447 8.257921 0.000000 7.387943 2.927746 5.752495 8.244696 4.579246 6.395352 6.396338 3.892083 7.610322 3.450235 6.101345 3.442170 8.436728 2.171845 7.122205 2.177467 8.233314 1.093800 5.324386 4.346489 9.400848 2.522025 9.080916 0.000000 6.489529 8.043409 2.573336 1.028943 3.653810 1.655172 2.560919 4.026909 1.980542 4.286938 3.956862 5.262369 3.258001 5.695360 4.693167 6.433015 4.432542 6.623614 4.684541 5.497961 3.580556 6.195773 5.390082 7.679202 0.000000 6.740328 6.471221 2.547560 3.479175 1.040873 1.591859 3.230243 2.532622 3.613664 1.979755 4.206737 3.930660 4.820441 3.268747 5.256963 4.678138 5.528812 4.429397 4.454656 4.648214 5.427128 3.609577 6.534129 5.393015 2.701032 0.000000 0.3847245 0.2147274 0.1578149 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= 211 211 211 211 211 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 9316 NPrTT= 46152 LenC2= 7988 LenP2D= 25076. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 5.50D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 213 213 213 214 214 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -2004.25145832753 -2004.10948477110 0.141973556427 -2004.47060630989 -0.361121538790 -2004.60195656341 -0.131350253516 -2004.68244113390 -0.080484570490 -2004.68965856285 -0.007217428948 -2004.69086782581 -0.001209262965 -2004.69090739587 -0.000039570055 -2004.69091714389 -0.000009748018 -2004.69096563436 -0.000048490469 -2004.69096459863 0.000001035722 -2004.69096600946 -0.000001410827 -2004.69096624118 -0.000000231721 -2004.69096632060 -0.000000079416 -2004.69096632483 -0.000000004232 -2004.69096632510 -0.000000000269 -2004.69096632514 -0.000000000038 -2004.69096632511 0.000000000023 -2004.69096633 18 1.999398887277e+03 -8.062284559497e+03 2.394315317156e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063467. IVT= 166442 IEndB= 166442 NGot= 402653184 MDV= 106986538 LenX= 106986538 LenY= 106937697 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.39255853e-02 -3.43276865e-01 -2.04869534e-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 17 17 16 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.008252660 -0.046261803 -0.011083374 0.011825838 -0.044713318 -0.013854672 0.008249468 -0.055389799 -0.084866081 0.015845932 0.052921786 0.006870889 -0.018122253 0.051924357 0.007468393 -0.000624243 0.116064722 0.039924434 -0.037803207 -0.029528056 0.013134679 0.033281465 -0.030264489 0.017523745 -0.012297876 -0.004577993 0.004506574 0.010859588 -0.005804803 0.007778334 0.005986926 0.000863090 -0.005791375 -0.004668788 0.001472649 -0.006897404 0.006391395 0.006523398 -0.000650533 -0.006261818 0.007480504 -0.001756528 -0.001970104 0.024879208 0.010859359 -0.000925562 0.023078814 0.014206561 -0.004129450 -0.011940055 -0.001897737 0.004216905 -0.012157984 -0.002306242 -0.001706281 -0.001536628 -0.001216536 0.002129022 -0.001061500 -0.002050482 0.000255564 0.002004367 0.000534788 -0.000264679 0.001979499 0.000587525 -0.000712556 -0.000519696 -0.000048311 0.000697196 -0.000520203 0.000067448 -0.017439496 -0.021893674 0.003095661 0.015439674 -0.023022393 0.005860887 0.116064722 0.024075394 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2004.74493665319 -2004.74496376129 -0.000027108103 -2004.74495872377 0.000005037516 -2004.74496481752 -0.000006093745 -2004.74496496080 -0.000000143280 -2004.74496498774 -0.000000026937 -2004.74496499088 -0.000000003149 -2004.74496499094 -0.000000000051 -2004.74496499097 -0.000000000030 -2004.74496499099 -0.000000000020 -2004.74496499 10 1.997860286672e+03 -7.969209646809e+03 2.348696423009e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063467. IVT= 166442 IEndB= 166442 NGot= 402653184 MDV= 106986538 LenX= 106986538 LenY= 106937697 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= 24310 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 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 -100.723378 -100.718497 -88.248667 -18.794869 -18.792679 -18.790958 -10.010829 -10.005866 -9.992134 -9.986939 -9.984412 -9.978886 -9.964274 -9.956590 -9.951792 -9.945599 -9.941845 -9.937129 -9.202328 -9.197456 -7.845162 -7.028309 -7.023402 -7.014153 -7.013977 -7.009308 -7.009124 -5.865906 -5.864154 -5.857149 -0.989422 -0.982077 -0.925096 -0.840652 -0.833732 -0.796767 -0.782953 -0.756511 -0.725206 -0.703357 -0.689541 -0.669965 -0.607524 -0.591676 -0.574131 -0.569731 -0.521614 -0.507061 -0.488416 -0.478772 -0.458912 -0.456432 -0.437491 -0.430979 -0.424759 -0.421987 -0.403718 -0.393466 -0.382229 -0.377658 -0.373718 -0.363621 -0.361784 -0.350038 -0.343978 -0.331427 -0.320642 -0.291800 -0.289450 -0.285347 -0.284852 -0.274704 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5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 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 S 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 0.74384 1.22402 0.97468 1.01022 1.08949 0.92900 1.80313 1.78172 1.80260 0.22725 0.22891 0.22776 0.92848 0.65609 0.91677 0.96395 0.56115 0.97446 0.74384 1.22401 0.97470 1.01020 1.09019 0.92825 1.79882 1.79031 1.79828 0.22780 0.22842 0.22762 0.87135 0.76355 0.86685 0.89208 0.73000 0.87225 0.74119 1.22710 0.98141 1.00249 1.12254 0.87761 1.79408 1.79138 1.80453 0.21023 0.21055 0.20919 0.65810 0.62093 0.78346 0.34989 0.28445 0.69365 1.13229 0.85945 0.94619 0.89953 1.17789 1.00611 1.27604 0.34394 0.25789 0.50763 1.13229 0.85944 0.94655 0.90091 1.20167 1.06706 1.18965 0.41389 0.28608 0.39892 1.13275 0.85910 0.96259 1.00841 1.24587 0.87768 1.16098 0.55050 0.35614 0.47378 1.17438 0.81395 0.73695 0.59527 0.80618 0.91060 0.86594 0.06703 0.04635 0.24916 1.17434 0.81397 0.73510 0.59573 0.83771 0.87257 0.88921 0.15334 0.19352 0.04466 1.17445 0.81399 0.77458 0.31260 0.92252 0.79585 0.81242 -0.05255 0.04468 0.15063 1.17446 0.81397 0.77730 0.28508 0.84986 0.81286 0.86522 0.01403 0.07462 -0.01936 1.17435 0.81402 0.75219 0.51200 0.92113 0.90819 0.79670 0.01881 0.01440 0.20008 1.17436 0.81406 0.75150 0.52681 0.83953 0.84972 0.93258 0.06623 0.07749 0.20849 1.17437 0.81411 0.75505 0.53121 0.90414 0.92431 0.79219 0.13251 0.04131 0.22465 1.17436 0.81408 0.75467 0.53938 0.83482 0.85889 0.92754 0.13386 0.08046 0.17872 1.17445 0.81402 0.74393 0.66381 0.93022 0.75684 0.85962 0.01316 -0.04617 0.22298 1.17445 0.81406 0.74488 0.64506 0.85850 0.79829 0.89152 0.10544 0.07346 0.00495 1.17440 0.81410 0.75702 0.51943 0.91875 0.91307 0.77721 0.10680 -0.00338 0.21226 1.17441 0.81409 0.75743 0.52499 0.85874 0.86487 0.88277 0.18651 0.12192 -0.01574 0.50811 0.21482 0.50809 0.21091 0.50788 0.22306 0.50754 0.22207 0.51011 0.22696 0.50982 0.22633 0.44004 0.17149 0.43404 0.18311 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 Cl Cl S O O O C C C C C C C C C C C C H H H H H H H H -0.043505 -0.038534 0.637229 -0.406969 -0.396450 -0.627812 -0.265801 -0.310156 0.250822 0.351944 -0.111863 -0.240766 -0.293830 -0.296786 -0.132853 -0.110615 -0.189673 -0.169986 0.277078 0.280990 0.269056 0.270381 0.262934 0.263845 0.388470 0.382850 0.00000 1.26133614e-01 -6.67454460e-01 -2.43650984e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3206 -1.6965 -0.6193 1.8342 -119.0539 -142.1886 -123.3755 -0.8716 1.6091 -1.6593 9.1521 -13.9826 4.8305 -0.8716 1.6091 -1.6593 -96.5248 57.5450 140.9926 -10.7789 19.5802 95.2227 -7.2280 19.1807 59.7642 -12.9730 -4949.4679 -2830.1927 -816.1958 289.7184 189.5977 311.2057 -74.3409 138.6692 -102.5144 -1427.0034 -1006.3338 -608.3316 -72.2880 43.1479 84.6180 0 -2004.744965 5.369E-9 9.361E-5 6.8043457,-10.3956991,3.5913534,-0.6480314,1.1963557,-1.2336645 C01 [X(C12H8Cl2O3S1)] 0.1261336 -0.6674545 -0.243651 @ -0.000007414 -0.000053748 -0.000002779 0.000016651 -0.000035975 -0.000003564 -0.000045790 0.000116842 -0.000135940 0.000010218 -0.000133217 -0.000047512 0.000081233 -0.000165164 -0.000047619 0.000015242 -0.000163722 -0.000116846 -0.000195693 0.000077568 0.000131432 0.000306670 -0.000124822 0.000217522 0.000031648 0.000261033 -0.000038079 -0.000113268 0.000157748 0.000156375 0.000135362 -0.000018883 -0.000130793 -0.000149150 0.000037510 -0.000202816 0.000008271 -0.000082550 0.000006538 0.000004840 -0.000075543 -0.000007597 -0.000026807 0.000002877 0.000033219 0.000059317 -0.000031596 0.000096677 0.000017784 0.000033339 -0.000029923 -0.000023018 0.000071599 -0.000036959 -0.000031115 -0.000018760 0.000050480 0.000031938 0.000024614 -0.000002350 -0.000008198 -0.000000855 0.000004012 0.000001097 0.000009538 0.000015277 -0.000008936 0.000002102 0.000009908 0.000000677 -0.000008024 0.000013039 -0.000083397 -0.000072901 0.000032127 -0.000028162 0.000190990 0.000036170 295.09759999999983 AuxInfo=1/0/N:17,18,13,14,11,12,15,16,9,10,7,8,1,2,4,5,6,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.3/rA:26ClClS3OOO1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s3;s3;s3;s4s7;s5s8;s7;s8;s9;s10;s1s11;s2s12;s13s15;s14s16;s11;s12;s13;s14;s17;s18;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000229930 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C12H8Cl2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 295.09759999999983 0 1 AuxInfo=1/0/N:17,18,13,14,11,12,15,16,9,10,7,8,1,2,4,5,6,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.3/rA:26ClClS3OOO1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s3;s3;s3;s4s7;s5s8;s7;s8;s9;s10;s1s11;s2s12;s13s15;s14s16;s11;s12;s13;s14;s17;s18;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20338.inp" -scrdir="/scratch/" chk=000229930-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000229930 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 35 35 32 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000359 0.000108 0.030233 0.011202 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.886694e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1617.9079546357 220 500 220 77 77 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 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 0 295.09759999999983 AuxInfo=1/0/N:17,18,13,14,11,12,15,16,9,10,7,8,1,2,4,5,6,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.3/rA:26ClClS3OOO1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s3;s3;s3;s4s7;s5s8;s7;s8;s9;s10;s1s11;s2s12;s13s15;s14s16;s11;s12;s13;s14;s17;s18;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.960504 0.000000 5.632939 5.579914 0.000000 6.037650 8.533806 3.147302 0.000000 6.681572 6.031964 3.144982 4.325187 0.000000 6.812476 6.838161 1.744172 2.618834 2.583387 0.000000 4.090412 6.342263 1.897201 2.485637 3.683165 2.798890 0.000000 5.668486 4.092972 1.860843 4.623998 2.468030 2.817105 2.910822 0.000000 4.658952 7.754550 2.856447 1.380060 4.237188 3.036518 1.426417 4.125467 0.000000 6.214158 4.660300 2.851060 4.927757 1.372622 3.043466 3.594014 1.427033 4.558503 0.000000 2.787225 5.829484 2.861733 3.770569 4.369837 4.069171 1.407988 3.234146 2.487896 3.966453 0.000000 5.731963 2.787485 2.808279 5.792729 3.760412 4.090883 3.779583 1.412301 5.145019 2.492639 3.686825 0.000000 4.110990 8.576956 4.171209 2.403897 5.302066 4.432645 2.430188 5.253582 1.421516 5.620142 2.837765 6.156716 0.000000 6.705495 4.113169 4.158449 6.302550 2.409521 4.444073 4.804392 2.432037 5.837439 1.421887 4.874644 2.843963 6.770145 0.000000 1.819929 6.913624 4.162551 4.218042 5.392421 5.167831 2.410952 4.587484 2.839071 5.147014 1.404905 5.015976 2.435609 5.963411 0.000000 6.266953 1.818934 4.115488 6.972602 4.213423 5.189295 4.929908 2.412287 6.284529 2.841457 4.645490 1.404574 7.201879 2.440731 5.845403 0.000000 2.801002 8.221961 4.693087 3.701390 5.809185 5.329134 2.800986 5.450435 2.463084 5.877407 2.456440 6.113424 1.406015 6.835266 1.412394 7.026227 0.000000 6.728344 2.801254 4.658857 7.197596 3.700568 5.343288 5.361613 2.798321 6.585213 2.460369 5.164466 2.456622 7.475442 1.405841 6.273805 1.414092 7.352115 0.000000 2.916683 4.797989 2.998577 4.670222 4.457641 4.439221 2.188925 2.856279 3.481311 3.726015 1.094459 2.922023 3.932108 4.413694 2.175279 3.766715 3.447217 4.432703 0.000000 5.721389 2.922736 2.932290 5.965074 4.655624 4.459578 3.912479 2.192377 5.289066 3.485174 3.757519 1.094870 6.272144 3.938700 5.064845 2.177951 6.188395 3.449893 2.957945 0.000000 4.984074 9.644745 5.012246 2.591938 5.971952 4.994452 3.414963 6.193449 2.158044 6.465572 3.931152 7.173293 1.093607 7.644349 3.436524 8.228338 2.183336 8.441766 5.025457 7.298862 0.000000 7.353381 4.984134 5.011193 6.799772 2.610786 5.004477 5.542334 3.418020 6.419802 2.160816 5.656616 3.937239 7.289402 1.093501 6.627333 3.440642 7.391767 2.183174 5.295458 5.031886 8.083456 0.000000 2.931227 9.081010 5.786132 4.575457 6.773384 6.380383 3.894605 6.498722 3.452494 6.871912 3.443272 7.113808 2.172785 7.756681 2.178211 7.959429 1.093640 8.254209 4.344833 7.175670 2.523446 8.257921 0.000000 7.387943 2.927747 5.752495 8.244696 4.579247 6.395352 6.396338 3.892083 7.610323 3.450235 6.101346 3.442170 8.436729 2.171845 7.122205 2.177467 8.233314 1.093801 5.324387 4.346489 9.400849 2.522025 9.080916 0.000000 6.489529 8.043410 2.573336 1.028943 3.653809 1.655173 2.560920 4.026909 1.980542 4.286938 3.956861 5.262368 3.258001 5.695360 4.693168 6.433015 4.432542 6.623614 4.684541 5.497961 3.580556 6.195773 5.390082 7.679202 0.000000 6.740328 6.471221 2.547560 3.479176 1.040873 1.591859 3.230243 2.532622 3.613665 1.979755 4.206738 3.930660 4.820441 3.268748 5.256964 4.678138 5.528812 4.429397 4.454656 4.648213 5.427128 3.609577 6.534129 5.393015 2.701032 0.000000 C12H8Cl2O3S 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 0 295.09759999999983 AuxInfo=1/0/N:17,18,13,14,11,12,15,16,9,10,7,8,1,2,4,5,6,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.3/rA:26ClClS3OOO1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s3;s3;s3;s4s7;s5s8;s7;s8;s9;s10;s1s11;s2s12;s13s15;s14s16;s11;s12;s13;s14;s17;s18;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3847244 0.2147274 0.1578149 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= 9316 NPrTT= 46152 LenC2= 7988 LenP2D= 25076. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 5.50D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 212 212 213 213 213 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -2004.28018482668 -2003.33544148647 0.944743340212 -2004.15904558882 -0.823604102352 -2004.58030921628 -0.421263627454 -2004.73400935552 -0.153700139243 -2004.73147766191 0.002531693608 -2004.74432426401 -0.012846602099 -2004.74455132724 -0.000227063229 -2004.74467472090 -0.000123393656 -2004.74467865901 -0.000003938117 -2004.74490506265 -0.000226403631 -2004.74490450820 0.000000554446 -2004.74490524856 -0.000000740364 -2004.74490553674 -0.000000288176 -2004.74490558867 -0.000000051929 -2004.74490559297 -0.000000004302 -2004.74490559319 -0.000000000223 -2004.74490559325 -0.000000000057 -2004.74490559317 0.000000000079 -2004.74490559 19 1.997860628265e+03 -7.969210251275e+03 2.348696762781e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063823. IVT= 166798 IEndB= 166798 NGot= 402653184 MDV= 106986182 LenX= 106986182 LenY= 106937341 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= 24310 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300905047. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.36D-14 1.23D-09 XBig12= 4.49D+02 1.01D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.36D-14 1.23D-09 XBig12= 1.25D+02 1.55D+00. 78 vectors produced by pass 2 Test12= 1.36D-14 1.23D-09 XBig12= 9.17D-01 1.20D-01. 78 vectors produced by pass 3 Test12= 1.36D-14 1.23D-09 XBig12= 1.03D-03 2.96D-03. 75 vectors produced by pass 4 Test12= 1.36D-14 1.23D-09 XBig12= 3.56D-07 5.92D-05. 19 vectors produced by pass 5 Test12= 1.36D-14 1.23D-09 XBig12= 4.71D-11 7.80D-07. 3 vectors produced by pass 6 Test12= 1.36D-14 1.23D-09 XBig12= 7.81D-15 8.50D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 409 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 226.960 -26.176 195.764 1.450 -6.194 118.131 391.848 -94.964 439.237 13.825 -26.358 244.023 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1691.200S Fri Jan 5 01:08:18 2018 -100.72338 -100.71849 -88.24867 -18.79486 -18.79269 -18.79097 -10.01082 -10.00585 -9.99213 -9.98693 -9.98440 -9.97887 -9.96427 -9.95658 -9.95179 -9.94559 -9.94184 -9.93711 -9.20232 -9.19745 -7.84517 -7.02831 -7.02340 -7.01415 -7.01398 -7.00930 -7.00912 -5.86591 -5.86416 -5.85716 -0.98942 -0.98208 -0.92510 -0.84065 -0.83372 -0.79676 -0.78295 -0.75651 -0.72520 -0.70335 -0.68954 -0.66996 -0.60752 -0.59167 -0.57413 -0.56973 -0.52161 -0.50706 -0.48841 -0.47877 -0.45891 -0.45643 -0.43749 -0.43098 -0.42475 -0.42199 -0.40371 -0.39346 -0.38223 -0.37766 -0.37371 -0.36362 -0.36178 -0.35003 -0.34398 -0.33142 -0.32064 -0.29180 -0.28945 -0.28534 -0.28485 -0.27470 -0.26769 -0.25827 -0.24726 -0.22125 -0.21631 -0.11581 -0.08859 -0.08736 -0.07009 -0.05889 -0.05374 -0.04364 -0.01847 -0.01662 0.06104 0.06879 0.08597 0.09081 0.09563 0.11279 0.11745 0.12577 0.13648 0.14128 0.15404 0.16303 0.17923 0.19499 0.20119 0.20723 0.21799 0.22668 0.23619 0.25409 0.25921 0.26801 0.28618 0.29840 0.30524 0.31498 0.31784 0.32005 0.32684 0.33004 0.33610 0.33720 0.35274 0.35702 0.36157 0.36723 0.37306 0.37508 0.37826 0.38019 0.38765 0.39105 0.40402 0.41432 0.42755 0.43320 0.45541 0.46010 0.47433 0.48267 0.48770 0.49542 0.50174 0.51609 0.53253 0.55636 0.57778 0.58114 0.58757 0.59730 0.61405 0.63751 0.65484 0.66288 0.66909 0.67883 0.69037 0.69618 0.70924 0.71701 0.72867 0.74558 0.76724 0.77421 0.77926 0.80913 0.84353 0.85088 0.87325 0.89871 0.90611 0.91782 0.93890 0.95751 0.96515 0.97009 0.98613 1.01192 1.05367 1.06322 1.07336 1.09646 1.10171 1.12747 1.14842 1.15772 1.17266 1.25644 1.30901 1.38402 1.39573 1.49386 1.73238 1.75008 5.03379 5.07629 5.14348 5.85613 5.86088 5.88722 5.88913 5.89212 5.89478 7.50852 8.79349 8.80231 22.21369 22.24728 22.47271 22.48935 22.53958 22.54744 22.59463 22.60852 22.63782 22.64693 22.73051 22.74570 41.42989 41.53184 41.53790 191.78716 217.69370 217.70555 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 Cl Cl S O O O C C C C C C C C C C C C H H H H H H H H -0.043464 -0.038548 0.636910 -0.406989 -0.396499 -0.627789 -0.265406 -0.310123 0.250697 0.352098 -0.111836 -0.240790 -0.293836 -0.296722 -0.132987 -0.110608 -0.189634 -0.170016 0.277058 0.280974 0.269061 0.270376 0.262918 0.263843 0.388503 0.382809 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 S O O O C C C C C C C C C C C C -0.043464 -0.038548 0.636910 -0.018487 -0.013689 -0.627789 -0.265406 -0.310123 0.250697 0.352098 0.165221 0.040184 -0.024775 -0.026347 -0.132987 -0.110608 0.073284 0.093826 0.00000 -2.88426127e-01 6.31117229e-01 -1.97628875e-01 2.26959940e+02 -2.61756520e+01 1.95764456e+02 1.44996965e+00 -6.19358957e+00 1.18130611e+02 -7.2355 -5.7589 -0.0033 -0.0031 -0.0023 5.0710 23.7061 33.3349 40.8966 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.6276 33.3179 40.8900 119.9118 122.2250 141.8079 145.0818 166.0140 218.1037 261.7517 284.0561 311.2077 317.2776 322.0113 348.6754 359.6048 365.6720 377.4349 380.4138 434.0351 461.2197 487.7156 513.0928 535.4930 550.5436 624.0685 625.0253 655.0825 665.9887 671.3207 696.8318 703.1487 816.7366 820.6301 823.8742 826.5250 855.4134 866.7322 876.0382 952.0443 955.7116 959.5810 997.1620 1015.5630 1074.4536 1077.5645 1125.1531 1127.9967 1226.5971 1231.9791 1245.2168 1262.6803 1317.6638 1327.8605 1394.6850 1397.9987 1440.4553 1450.0179 1454.5101 1485.1454 1570.3401 1579.8187 1598.1833 1604.0046 2673.1318 2872.9074 3151.5104 3156.3636 3164.5363 3165.2542 3183.6270 3184.2390 11.4066 13.7692 6.7570 7.3560 8.5506 6.8167 9.8047 10.3686 8.3115 9.4270 10.2713 8.6161 7.8885 7.1549 11.7519 10.7508 8.8158 8.1149 9.2310 3.5651 3.6778 4.8183 5.0979 3.8475 4.6704 8.3748 8.3831 10.6141 12.2208 8.2707 3.9326 3.9787 6.6414 1.4873 2.9867 2.0037 1.4116 1.3549 1.0814 1.0889 1.3265 1.3182 4.6432 4.2733 2.3552 2.2742 1.4080 1.3920 1.3950 1.3986 3.2983 3.2141 2.0851 2.4693 5.7641 6.2930 1.9961 2.6358 2.2881 1.9594 4.5670 3.4076 6.4171 5.0405 1.0724 1.0699 1.0930 1.0922 1.0887 1.0888 1.0976 1.0975 0.0038 0.0090 0.0067 0.0623 0.0753 0.0808 0.1216 0.1684 0.2329 0.3805 0.4883 0.4917 0.4679 0.4371 0.8418 0.8191 0.6945 0.6811 0.7871 0.3957 0.4610 0.6753 0.7907 0.6500 0.8340 1.9217 1.9295 2.6836 3.1936 2.1961 1.1251 1.1590 2.6102 0.5901 1.1944 0.8065 0.6086 0.5997 0.4890 0.5815 0.7139 0.7151 2.7202 2.5967 1.6020 1.5559 1.0502 1.0435 1.2366 1.2507 3.0132 3.0192 2.1330 2.5652 6.6059 7.2464 2.4403 3.2652 2.8521 2.5463 6.6354 5.0108 9.6570 7.6407 4.5147 5.2027 6.3961 6.4112 6.4238 6.4274 6.5546 6.5562 0.0193 0.0178 0.0139 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