Gaussian 09 GINC-KIMIK2158 CBGUSER 000153426 EM64L-G09RevD.01 30-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 331.0667999999998 0 1 AuxInfo=1/0/N:19,20,17,18,21,22,13,14,11,12,9,10,15,16,1,2,8,7,5,6,4,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1/rA:28ClClOOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s3;s4;;s9;s7s9;s8s10;s9;s10;s5s8s13;s6s7s14;s11;s12;s13;s14;s1s17s19;s2s18s20;s17;s18;s19;s20;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28701.inp" -scrdir="/scratch/" chk=000153426.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000153426 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 35 35 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 3 4 4 5 6 7 7 8 8 9 9 9 10 10 11 12 13 13 14 14 17 17 18 18 19 19 20 20 21 22 7 27 8 28 15 16 11 16 12 15 10 11 13 12 14 17 18 15 19 16 20 21 23 22 24 21 25 22 26 1.7223 1.7223 1.4048 0.9726 1.4047 0.9727 1.2281 1.2282 1.4067 1.3796 1.4068 1.3797 1.4591 1.4034 1.404 1.4035 1.404 1.3991 1.399 1.4892 1.3977 1.4893 1.3978 1.396 1.0872 1.396 1.0873 1.3949 1.0872 1.3948 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 3 3 11 4 4 12 10 10 11 9 9 12 7 7 9 8 8 10 9 9 15 10 10 16 5 5 8 6 6 7 11 11 21 12 12 22 13 13 21 14 14 22 1 1 17 2 2 18 3 4 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 19 19 19 20 20 20 21 21 21 22 22 22 27 28 11 16 16 12 15 15 11 13 13 12 14 14 9 17 17 10 18 18 15 19 19 16 20 20 8 13 13 7 14 14 21 23 23 22 24 24 21 25 25 22 26 26 17 19 19 18 20 20 100.5262 100.5339 116.7161 116.7185 126.5654 116.7162 116.7148 126.569 119.7011 120.78 119.5187 119.7082 120.7835 119.5082 117.6757 122.3256 119.9969 117.6652 122.3332 119.9998 119.4844 120.3614 120.1536 119.4775 120.3609 120.1611 124.5091 119.745 115.7459 124.518 119.734 115.748 119.9861 120.7027 119.3111 119.9923 120.7004 119.3073 119.7012 120.5969 119.7019 119.7039 120.5927 119.7034 119.7821 119.783 120.4347 119.7874 119.7783 120.4341 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 27 27 28 28 3 3 16 16 3 3 11 11 4 4 15 15 4 4 12 12 11 11 13 13 10 10 13 13 10 10 11 11 9 9 14 14 9 9 12 12 7 7 9 9 8 8 10 10 9 9 19 19 9 9 15 15 10 10 20 20 10 10 16 16 11 11 23 23 12 12 24 24 13 13 25 25 14 14 26 26 3 3 4 4 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 7 7 8 8 11 11 11 11 16 16 16 16 12 12 12 12 15 15 15 15 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 17 17 17 17 18 18 18 18 15 15 15 15 19 19 19 19 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 11 16 12 15 9 17 9 17 6 14 6 14 10 18 10 18 5 13 5 13 12 14 12 14 7 17 7 17 15 19 15 19 8 18 8 18 16 20 16 20 21 23 21 23 22 24 22 24 5 8 5 8 21 25 21 25 6 7 6 7 22 26 22 26 1 19 1 19 2 20 2 20 1 17 1 17 2 18 2 18 -103.1825 76.8164 -103.6456 76.3496 177.7214 -1.7988 -2.2773 178.2025 2.7755 -177.2138 -177.2258 2.7849 -177.7442 1.7666 2.2611 -178.2281 -2.757 177.2579 177.2377 -2.7475 -179.9953 0.1488 -0.1488 179.9953 0.6478 -179.8204 -179.2007 0.3311 -0.3936 179.8636 179.4531 -0.2896 -0.6521 179.8252 179.2056 -0.3171 0.416 -179.8636 -179.4402 0.2802 179.3674 -0.5346 -0.142 179.9561 -179.3766 0.5518 0.1231 -179.9485 -178.2745 1.7114 1.4688 -178.5453 0.0574 -179.9681 -179.6837 0.2909 178.2594 -1.7507 -1.4615 178.5283 -0.0478 179.9728 179.6706 -0.3087 -179.9371 -0.0929 -0.0337 179.8104 179.9571 0.112 0.0277 -179.8174 179.9793 0.1352 0.0046 -179.8396 -179.9947 -0.1495 -0.0152 179.83 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 168 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 28 28 28 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= 11628 NPrTT= 59818 LenC2= 9912 LenP2D= 32278. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 3.14D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01161 0.01257 0.01436 0.01513 0.01594 0.01696 0.01699 0.01738 0.01816 0.01862 0.01875 0.01949 0.02009 0.02025 0.02104 0.02121 0.02131 0.02136 0.02139 0.02140 0.02149 0.02161 0.02560 0.04518 0.04664 0.15207 0.15989 0.15999 0.16000 0.16268 0.16993 0.20442 0.22207 0.23531 0.23548 0.23723 0.24320 0.24920 0.24991 0.25000 0.25000 0.25000 0.25003 0.25016 0.25187 0.25352 0.26474 0.26884 0.31207 0.32690 0.33336 0.33707 0.35126 0.35134 0.35137 0.35203 0.38775 0.39054 0.40311 0.41762 0.42962 0.43520 0.44097 0.44585 0.44824 0.44933 0.45533 0.45886 0.46094 0.46320 0.46340 0.46715 0.47726 0.48383 0.52800 0.54362 0.81412 0.91874 RFO step: Lambda=-5.86919809D-08. 1 2 0.00014076 0.00000003 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 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 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 3.42887 3.42886 2.70026 1.92597 2.70019 1.92603 2.41911 2.41903 2.63362 2.65888 2.63360 2.65889 2.71865 2.70500 2.69784 2.70499 2.69783 2.66839 2.66839 2.77956 2.67150 2.77960 2.67150 2.66343 2.06197 2.66344 2.06197 2.65853 2.06519 2.65853 2.06519 1.75289 1.75250 2.04359 2.00801 2.23159 2.04355 2.00805 2.23158 2.09317 2.12004 2.06997 2.09318 2.12005 2.06996 2.03013 2.13787 2.11519 2.03012 2.13786 2.11521 2.08051 2.11082 2.09185 2.08052 2.11083 2.09183 2.04621 2.22604 2.01094 2.04615 2.22612 2.01092 2.05792 2.09993 2.12534 2.05791 2.09992 2.12535 2.06349 2.08790 2.13180 2.06350 2.08789 2.13180 2.06065 2.07356 2.14897 2.06066 2.07356 2.14896 3.14106 0.00005 3.14087 -0.00017 -3.14140 0.00030 -0.00048 3.14121 -0.00042 3.14149 -3.14135 0.00056 -3.14143 0.00026 -0.00047 3.14122 -0.00005 3.14142 -3.14103 0.00044 3.14153 0.00006 0.00001 -3.14146 0.00014 -3.14155 -3.14152 -0.00003 -0.00003 3.14145 -3.14156 -0.00007 0.00021 -3.14147 -3.14150 0.00000 0.00003 3.14148 -3.14145 0.00000 3.14159 0.00002 0.00011 -3.14146 3.14150 -0.00011 0.00001 3.14158 3.14129 -0.00017 -0.00020 3.14153 0.00009 -3.14145 3.14157 0.00004 -3.14153 -0.00030 0.00020 3.14143 -0.00002 -3.14148 3.14143 -0.00004 3.14143 -0.00009 -0.00019 3.14148 3.14153 -0.00003 -0.00005 3.14158 -3.14152 -0.00001 0.00001 3.14153 -3.14152 0.00003 -0.00006 3.14149 0.00001 0.00001 -0.00001 0.00005 0.00004 0.00006 0.00001 0.00005 -0.00003 0.00002 -0.00002 -0.00001 -0.00001 0.00003 0.00001 0.00003 0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00004 0.00006 -0.00001 0.00003 -0.00002 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00003 0.00003 -0.00004 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00002 -0.00001 0.00004 -0.00004 -0.00004 0.00001 0.00003 0.00001 0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00006 -0.00001 0.00006 0.00000 0.00002 0.00001 0.00002 0.00001 0.00002 0.00001 0.00002 0.00001 0.00004 0.00008 -0.00003 0.00007 -0.00004 0.00000 0.00005 -0.00005 -0.00001 -0.00002 0.00002 -0.00001 -0.00002 0.00002 0.00005 -0.00002 -0.00003 0.00005 -0.00003 -0.00002 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00003 0.00001 0.00004 -0.00004 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00006 0.00008 -0.00001 0.00013 -0.00006 -0.00006 -0.00009 -0.00009 0.00012 0.00003 0.00014 0.00006 0.00003 0.00004 -0.00014 -0.00012 -0.00013 -0.00002 0.00003 0.00014 0.00003 0.00006 0.00008 0.00011 0.00003 0.00003 -0.00002 -0.00002 -0.00007 -0.00004 -0.00002 0.00001 0.00002 0.00000 -0.00002 -0.00003 -0.00009 -0.00003 -0.00006 0.00000 0.00002 0.00007 0.00002 0.00007 0.00002 0.00005 0.00003 0.00006 0.00009 -0.00003 0.00007 -0.00006 0.00000 0.00001 0.00003 0.00004 -0.00006 0.00004 -0.00012 -0.00002 0.00002 0.00000 0.00008 0.00006 0.00001 -0.00001 -0.00004 -0.00006 0.00001 -0.00001 -0.00002 -0.00004 -0.00003 -0.00001 -0.00004 -0.00001 -0.00004 -0.00002 -0.00002 0.00001 0.00003 0.00003 -0.00002 0.00006 0.00009 0.00005 0.00005 0.00010 -0.00007 0.00000 -0.00004 -0.00004 -0.00004 0.00006 0.00002 0.00007 0.00003 -0.00005 -0.00005 -0.00007 0.00004 -0.00009 0.00004 -0.00001 0.00000 -0.00002 0.00000 -0.00006 -0.00001 -0.00006 -0.00001 -0.00033 0.00024 -0.00002 0.00003 -0.00001 0.00006 -0.00003 -0.00003 0.00000 0.00002 -0.00002 -0.00001 0.00002 -0.00001 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0.00001 -0.00003 0.00008 0.00008 0.00009 0.00001 0.00006 -0.00006 0.00002 -0.00003 -0.00003 -0.00001 0.00006 0.00002 0.00007 0.00002 -0.00003 -0.00002 -0.00002 0.00003 -0.00003 0.00003 0.00000 0.00001 0.00000 0.00001 -0.00003 0.00000 -0.00004 0.00000 -0.00029 0.00032 -0.00005 0.00010 -0.00005 0.00006 0.00002 -0.00008 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00002 0.00003 -0.00004 0.00001 0.00004 -0.00004 0.00000 -0.00004 -0.00005 0.00008 -0.00003 -0.00005 0.00009 -0.00005 -0.00004 0.00009 0.00009 -0.00016 0.00007 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00003 -0.00002 0.00000 0.00003 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00003 0.00013 -0.00018 0.00060 0.00028 -0.00008 -0.00015 0.00028 0.00021 0.00035 0.00001 0.00000 -0.00034 -0.00020 -0.00024 0.00018 0.00013 0.00003 0.00024 -0.00034 -0.00013 0.00006 -0.00003 0.00003 -0.00006 -0.00008 -0.00001 -0.00005 0.00002 0.00002 0.00008 -0.00001 0.00005 -0.00012 -0.00007 -0.00003 0.00001 -0.00004 0.00008 -0.00012 -0.00001 0.00000 0.00000 -0.00007 -0.00007 0.00003 0.00004 -0.00001 -0.00001 0.00025 0.00002 0.00019 -0.00004 -0.00007 -0.00009 0.00000 -0.00003 -0.00018 0.00020 -0.00029 0.00009 0.00001 -0.00014 0.00013 -0.00002 0.00013 0.00006 0.00012 0.00005 0.00009 0.00002 0.00009 0.00001 -0.00006 0.00001 -0.00003 0.00004 -0.00009 -0.00001 0.00006 0.00014 3.42888 3.42887 2.70023 1.92605 2.70027 1.92612 2.41913 2.41909 2.63356 2.65891 2.63357 2.65886 2.71864 2.70506 2.69785 2.70506 2.69785 2.66836 2.66836 2.77955 2.67153 2.77957 2.67153 2.66344 2.06198 2.66344 2.06198 2.65850 2.06519 2.65850 2.06519 1.75260 1.75283 2.04354 2.00811 2.23153 2.04360 2.00808 2.23151 2.09316 2.12004 2.06998 2.09316 2.12005 2.06998 2.03015 2.13783 2.11520 2.03016 2.13782 2.11521 2.08047 2.11078 2.09194 2.08049 2.11078 2.09192 2.04616 2.22599 2.01103 2.04624 2.22596 2.01099 2.05790 2.09992 2.12536 2.05790 2.09992 2.12537 2.06352 2.08787 2.13179 2.06352 2.08787 2.13179 2.06064 2.07355 2.14899 2.06064 2.07355 2.14899 3.14119 -0.00013 3.14147 0.00010 -3.14148 0.00015 -0.00020 3.14143 -0.00008 3.14150 -3.14136 0.00022 3.14156 0.00002 -0.00029 3.14135 -0.00002 -3.14153 -3.14136 0.00031 3.14159 0.00003 0.00004 -3.14152 0.00006 -3.14157 -3.14157 -0.00001 -0.00001 3.14154 -3.14157 -0.00002 0.00010 -3.14155 -3.14153 0.00001 -0.00001 3.14155 -3.14157 0.00000 3.14159 0.00002 0.00003 -3.14153 3.14153 -0.00007 -0.00001 3.14157 3.14154 -0.00015 -0.00001 3.14149 0.00002 -3.14154 3.14157 0.00001 3.14147 -0.00010 -0.00009 3.14152 -0.00001 3.14156 3.14156 -0.00006 3.14156 -0.00003 -0.00006 3.14153 -3.14157 -0.00001 0.00004 -3.14159 -3.14158 0.00001 -0.00003 3.14156 3.14157 0.00002 0.00000 -3.14155 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000014 0.000831 0.000141 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.633738e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 3 4 4 5 6 7 7 8 8 9 9 9 10 10 11 12 13 13 14 14 17 17 18 18 19 19 20 20 21 22 7 27 8 28 15 16 11 16 12 15 10 11 13 12 14 17 18 15 19 16 20 21 23 22 24 21 25 22 26 1.8145 1.8145 1.4289 1.0192 1.4289 1.0192 1.2801 1.2801 1.3937 1.407 1.3936 1.407 1.4386 1.4314 1.4276 1.4314 1.4276 1.4121 1.4121 1.4709 1.4137 1.4709 1.4137 1.4094 1.0911 1.4094 1.0911 1.4068 1.0929 1.4068 1.0929 -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 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 7 8 3 3 11 4 4 12 10 10 11 9 9 12 7 7 9 8 8 10 9 9 15 10 10 16 5 5 8 6 6 7 11 11 21 12 12 22 13 13 21 14 14 22 1 1 17 2 2 18 3 4 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 19 19 19 20 20 20 21 21 21 22 22 22 27 28 11 16 16 12 15 15 11 13 13 12 14 14 9 17 17 10 18 18 15 19 19 16 20 20 8 13 13 7 14 14 21 23 23 22 24 24 21 25 25 22 26 26 17 19 19 18 20 20 100.4333 100.411 117.0889 115.0504 127.8607 117.0866 115.053 127.8604 119.9296 121.4696 118.6008 119.9302 121.4698 118.6001 116.3176 122.4907 121.1917 116.3171 122.4904 121.1926 119.2044 120.9412 119.8543 119.2053 120.9415 119.8532 117.2391 127.5426 115.2183 117.2357 127.5472 115.2171 117.9101 120.3169 121.773 117.9098 120.3165 121.7737 118.2292 119.6277 122.1431 118.2296 119.6273 122.1431 118.0667 118.8063 123.127 118.0672 118.8064 123.1264 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 27 27 28 28 3 3 16 16 3 3 11 11 4 4 15 15 4 4 12 12 11 11 13 13 10 10 13 13 10 10 11 11 9 9 14 14 9 9 12 12 7 7 9 9 8 8 10 10 9 9 19 19 9 9 15 15 10 10 20 20 10 10 16 16 11 11 23 23 12 12 24 24 13 13 25 25 14 14 26 3 3 4 4 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 7 7 8 8 11 11 11 11 16 16 16 16 12 12 12 12 15 15 15 15 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 17 17 17 17 18 18 18 18 15 15 15 15 19 19 19 19 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 11 16 12 15 9 17 9 17 6 14 6 14 10 18 10 18 5 13 5 13 12 14 12 14 7 17 7 17 15 19 15 19 8 18 8 18 16 20 16 20 21 23 21 23 22 24 22 24 5 8 5 8 21 25 21 25 6 7 6 7 22 26 22 26 1 19 1 19 2 20 2 20 1 17 1 17 2 18 2 179.9694 0.0031 179.9588 -0.0099 -179.989 0.0169 -0.0277 179.9782 -0.0243 179.9942 -179.9863 0.0322 180.0092 0.0146 -0.0267 179.9787 -0.0029 -180.0101 -179.9676 0.0252 179.9965 0.0034 0.0004 -179.9927 0.008 -179.9978 -179.9958 -0.0016 -0.0017 179.9921 -179.9979 -0.0041 0.0122 -179.9931 -179.9944 0.0002 0.0016 179.9934 -179.9916 0.0002 179.9998 0.0012 0.006 -179.9926 179.9947 -0.0063 0.0004 179.9994 179.9824 -0.0095 -0.0115 179.9966 0.005 -179.9916 179.9988 0.0022 180.0034 -0.0174 0.0115 179.9908 -0.0012 180.0062 179.9905 -0.0021 179.9907 -0.0051 -0.0107 179.9935 -180.0038 -0.0015 -0.0028 -180.0005 -179.9961 -0.0004 0.0005 179.9962 180.0042 0.0019 -0.0033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 331.0667999999998 AuxInfo=1/0/N:19,20,17,18,21,22,13,14,11,12,9,10,15,16,1,2,8,7,5,6,4,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1/rA:28ClClOOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s3;s4;;s9;s7s9;s8s10;s9;s10;s5s8s13;s6s7s14;s11;s12;s13;s14;s1s17s19;s2s18s20;s17;s18;s19;s20;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.500710 0.000000 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2.883972 3.786503 2.489078 1.489220 4.287876 0.000000 6.448725 5.200537 2.370588 6.147794 6.391480 1.228190 1.379625 4.903212 2.883973 2.499409 2.488910 3.786547 4.287829 1.489275 5.196113 0.000000 2.702536 8.172286 2.787667 6.411030 5.010337 4.766000 2.457925 5.036021 2.426982 3.759182 1.399128 4.902428 2.794623 4.272184 4.283818 3.755775 0.000000 8.172284 2.702537 6.411028 2.787787 4.765959 5.010216 5.035950 2.457974 3.759246 2.427020 4.902292 1.399029 4.272185 2.794536 3.755904 4.283784 6.157513 0.000000 2.701606 8.178709 5.025463 4.869973 2.804375 6.328762 4.207953 3.714237 2.430712 3.769994 2.801922 4.270844 1.397689 4.920107 2.502486 5.127770 2.422305 5.669869 0.000000 8.178774 2.701430 4.870203 5.025414 6.328681 2.804470 3.714363 4.207916 3.770149 2.430834 4.270842 2.801835 4.920143 1.397788 5.127832 2.502713 5.669966 2.422104 6.173744 0.000000 1.722284 8.778430 4.183340 6.108096 4.197573 6.011292 3.723843 4.844873 2.798472 4.257582 2.420516 5.105830 2.414810 5.115375 3.780830 4.909076 1.396038 6.473267 1.394906 6.481289 0.000000 8.778428 1.722286 6.108181 4.183381 6.011208 4.197530 4.844873 3.723843 4.257683 2.798573 5.105733 2.420430 5.115375 2.414811 4.909161 3.780910 6.473286 1.395951 6.481211 1.394770 7.056150 0.000000 2.836925 8.900576 2.463043 7.482268 6.074199 4.909283 2.718351 6.098532 3.417103 4.639354 2.166283 5.871738 3.881691 4.916560 5.370890 4.097436 1.087169 7.064805 3.401164 6.295005 2.148691 7.239758 0.000000 8.900695 2.836937 7.482401 2.463188 4.909277 6.074206 6.098599 2.718452 4.639533 3.417261 5.871738 2.166284 4.916658 3.881743 4.097635 5.370995 7.064941 1.087307 6.294991 3.401065 7.239854 2.148685 8.017110 0.000000 2.842895 8.905440 6.085664 5.013509 2.518320 7.400993 5.295175 4.081951 3.419103 4.650766 3.889123 4.915738 2.163926 5.888734 2.721993 6.192406 3.404107 6.294918 1.087237 7.080376 2.151919 7.247061 4.291752 6.780456 0.000000 8.905485 2.842682 5.013736 6.085627 7.400911 2.518388 4.082056 5.295139 4.650895 3.419193 4.915718 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4.747027 5.200571 5.075078 2.459728 3.784585 2.477200 4.961710 1.412050 4.310182 2.846505 3.793820 4.317393 6.232928 0.000000 2.780563 8.301707 5.085114 4.887689 2.962200 6.391462 4.232288 3.733728 2.472260 3.793896 2.840071 4.311924 1.413697 4.972710 2.496448 5.181404 2.476466 5.723874 0.000000 8.301696 2.780561 4.887684 5.085021 6.391499 2.962256 3.733716 4.232262 3.793894 2.472258 4.311912 2.840056 4.972711 1.413695 5.181377 2.496449 5.723863 2.476463 6.240329 0.000000 1.814481 8.879371 4.212227 6.122960 4.364296 6.005325 3.716978 4.850027 2.813200 4.251746 2.417338 5.128439 2.420571 5.133514 3.772238 4.933062 1.409428 6.511134 1.406834 6.515232 0.000000 8.879375 1.814476 6.122974 4.212141 6.005389 4.364354 4.850029 3.716965 4.251758 2.813212 5.128441 2.417336 5.133527 2.420575 4.933052 3.772251 6.511135 1.409430 6.515245 1.406835 7.064937 0.000000 2.916511 9.020046 2.469913 7.540852 6.274604 4.844801 2.721504 6.137085 3.464966 4.660176 2.177149 5.927577 3.937653 4.943565 5.408520 4.128496 1.091146 7.136003 3.465879 6.336159 2.190127 7.269694 0.000000 9.020043 2.916536 7.540885 2.469819 4.844867 6.274650 6.137090 2.721483 4.660177 3.464969 5.927576 2.177145 4.943562 3.937652 4.128479 5.408539 7.135996 1.091147 6.336159 3.465884 7.269684 2.190137 8.085591 0.000000 2.938715 9.015340 6.155815 5.011640 2.662128 7.470002 5.324855 4.094075 3.457382 4.670622 3.932901 4.945048 2.172649 5.938725 2.705837 6.246614 3.470347 6.333625 1.092851 7.142119 2.193050 7.271908 4.375332 6.802806 0.000000 9.015320 2.938716 5.011603 6.155723 7.470036 2.662190 4.094047 5.324830 4.670615 3.457377 4.945026 3.932886 5.938723 2.172643 6.246585 2.705816 6.333605 3.470347 7.142114 1.092852 7.271887 2.193053 6.802797 4.375344 8.091143 0.000000 6.373989 7.356844 1.019181 8.173696 8.002605 1.919682 1.899470 6.807789 4.299240 4.485924 3.175769 5.888487 5.586397 3.690511 6.798916 2.225957 3.785151 6.532186 5.965897 4.631529 5.185126 5.970196 3.486917 7.622465 7.051063 4.537385 0.000000 7.356494 6.373935 8.173393 1.019212 1.919468 8.002301 6.807441 1.899167 4.485549 4.298915 5.888114 3.175516 3.690121 5.586096 2.225585 6.798614 6.531796 3.785011 4.631161 5.965666 5.969815 5.184976 7.622075 3.486873 4.537067 7.050841 8.668223 0.000000 0.3686884 0.1691489 0.1159519 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= 232 232 232 232 232 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 11628 NPrTT= 59818 LenC2= 9870 LenP2D= 32059. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 3.60D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 231 231 231 231 231 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1865.73772560536 -1865.28732620040 0.450399404963 -1866.06559277705 -0.778266576652 -1866.12948027433 -0.063887497279 -1866.20627551873 -0.076795244402 -1866.21107975245 -0.004804233717 -1866.21141029665 -0.000330544201 -1866.21147256486 -0.000062268204 -1866.21148955975 -0.000016994893 -1866.21142058046 0.000068979286 -1866.21141887348 0.000001706985 -1866.21142135659 -0.000002483110 -1866.21142148152 -0.000000124936 -1866.21142153659 -0.000000055063 -1866.21142153858 -0.000000001991 -1866.21142153919 -0.000000000610 -1866.21142153916 0.000000000032 -1866.21142153923 -0.000000000072 -1866.21142154 18 1.860882684030e+03 -8.374553314525e+03 2.658320142258e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484605708. IVT= 207582 IEndB= 207582 NGot= 2818572288 MDV= 2341685581 LenX= 2341685581 LenY= 2341623636 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.61318467e-02 -3.72720444e-02 1.34597552e+00 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 17 17 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.040801641 0.000433710 -0.000227421 -0.040819892 -0.000448199 0.000242235 0.012259866 0.006145621 -0.014493897 -0.011301071 -0.004853887 -0.012670572 0.014825850 -0.053795278 0.003416594 -0.015308395 0.053149844 0.002502091 0.012332897 -0.020357439 -0.002562096 -0.012071317 0.020474453 -0.002903052 -0.025346907 -0.001766701 -0.001312553 0.025204167 0.001715759 -0.000315581 0.002114450 0.008616259 0.000014235 -0.001820257 -0.008668401 -0.001914881 -0.009848345 0.001031608 -0.000307570 0.009843344 -0.001221715 -0.000478632 0.019945916 0.038770835 -0.004451096 -0.020182553 -0.037601705 -0.004407388 0.006969618 0.016202296 0.000723508 -0.006985217 -0.016261571 0.000547306 0.007393003 -0.012764311 -0.000053145 -0.007241890 0.012849206 -0.000146753 -0.034464658 -0.001768102 0.000424857 0.034377259 0.001706608 0.000326988 -0.000302422 0.004542429 -0.000915423 0.000227058 -0.004375478 -0.001228110 -0.001384008 -0.005806583 0.000065201 0.001386656 0.005811171 -0.000307059 0.002523570 0.019546037 0.020794902 -0.003128362 -0.021306468 0.019637311 0.053795278 0.016184827 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1866.25888852372 -1866.25890406183 -0.000015538107 -1866.25890312843 0.000000933398 -1866.25890427363 -0.000001145199 -1866.25890427140 0.000000002233 -1866.25890428505 -0.000000013656 -1866.25890428542 -0.000000000374 -1866.25890428546 -0.000000000031 -1866.25890429 8 1.859516859424e+03 -8.322926566004e+03 2.633011694238e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484605708. IVT= 207582 IEndB= 207582 NGot= 2818572288 MDV= 2341685581 LenX= 2341685581 LenY= 2341623636 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= 30876 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V -100.727224 -100.727223 -18.847823 -18.847817 -18.782247 -18.782237 -14.139354 -14.139351 -10.046896 -10.046884 -10.008714 -10.008704 -10.002968 -10.002963 -9.975059 -9.974822 -9.972422 -9.972415 -9.956550 -9.956540 -9.951782 -9.951774 -9.206190 -9.206183 -7.032164 -7.032163 -7.018219 -7.018218 -7.017618 -7.017617 -1.064434 -1.064078 -0.972775 -0.972716 -0.898651 -0.877179 -0.842211 -0.833520 -0.796343 -0.794121 -0.755885 -0.733582 -0.726490 -0.700428 -0.649407 -0.644964 -0.623829 -0.620366 -0.559762 -0.554497 -0.551310 -0.527959 -0.495619 -0.489198 -0.473259 -0.472395 -0.467780 -0.459186 -0.453719 -0.452676 -0.425137 -0.407551 -0.401597 -0.394848 -0.392260 -0.388401 -0.384600 -0.383944 -0.376362 -0.359986 -0.356249 -0.352946 -0.343367 -0.343259 -0.306315 -0.292024 -0.291721 -0.286505 -0.281239 -0.272194 -0.264679 -0.263681 -0.244347 -0.231946 -0.217420 -0.130174 -0.102420 -0.091252 -0.058572 -0.042213 -0.040018 -0.034397 -0.023984 -0.023096 0.005878 0.048314 0.063312 0.065773 0.092309 0.110507 0.112377 0.121723 0.122351 0.127689 0.136911 0.138277 0.149751 0.162438 0.163767 0.184354 0.186595 0.197545 0.197807 0.206643 0.219752 0.230590 0.233768 0.236680 0.245115 0.249132 0.254112 0.261731 0.267988 0.270784 0.279016 0.298288 0.300333 0.312315 0.321018 0.328515 0.330248 0.330986 0.334960 0.347775 0.350668 0.356273 0.365431 0.367620 0.383109 0.385567 0.392200 0.409199 0.414823 0.421413 0.432405 0.436325 0.436916 0.440278 0.446870 0.481023 0.491935 0.494669 0.503868 0.508070 0.513279 0.522885 0.537851 0.542675 0.551623 0.574609 0.584758 0.586514 0.608380 0.618669 0.621786 0.626318 0.639185 0.653582 0.656706 0.662554 0.665469 0.674030 0.677356 0.700913 0.726814 0.736321 0.742807 0.744997 0.780989 0.789163 0.799017 0.814708 0.823812 0.824037 0.876190 0.885157 0.893567 0.898584 0.919804 0.942991 0.948845 0.968043 0.970011 0.986954 0.998813 1.011911 1.025412 1.035962 1.052628 1.060167 1.086196 1.090423 1.111596 1.137670 1.152120 1.165386 1.169258 1.238705 1.281519 1.289951 1.367788 1.391320 1.411425 1.417696 1.623258 1.647076 1.684278 1.693564 5.852088 5.852841 5.889027 5.889395 5.890223 5.890923 8.788843 8.817168 22.190569 22.409154 22.463136 22.497044 22.546523 22.550222 22.577864 22.606033 22.640672 22.667793 22.676371 22.713290 22.747667 22.778041 31.437140 31.438525 41.436176 41.446183 41.529152 41.529880 217.691149 217.723979 137.016851 137.016853 29.117761 29.117767 29.117768 29.117767 22.044406 22.044412 15.953647 15.954802 15.952689 15.953641 15.955869 15.956383 15.951444 15.950761 15.951743 15.952449 15.952836 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204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74384 1.22400 0.97483 1.00995 1.09239 0.92670 1.78129 1.80365 1.80238 0.22891 0.22697 0.22775 0.65112 0.93776 0.91408 0.54379 0.95799 0.97058 0.74384 1.22400 0.97483 1.00995 1.09239 0.92669 1.78129 1.80365 1.80238 0.22891 0.22697 0.22775 0.65112 0.93776 0.91408 0.54379 0.95798 0.97058 1.13253 0.85916 0.96533 0.94946 1.11240 0.88186 1.37862 0.36350 0.18657 0.53993 1.13253 0.85916 0.96534 0.94949 1.11236 0.88187 1.37861 0.36344 0.18659 0.53992 1.13253 0.85917 0.97005 0.88113 1.25450 1.04539 1.07110 0.44955 0.24043 0.40202 1.13253 0.85917 0.97004 0.88110 1.25455 1.04539 1.07107 0.44955 0.24041 0.40200 1.15928 0.83085 0.83803 0.73443 0.96661 0.88667 1.17571 0.12641 0.09534 0.40127 1.15928 0.83085 0.83802 0.73442 0.96660 0.88670 1.17570 0.12645 0.09536 0.40128 1.17421 0.81374 0.74299 0.47982 0.91668 0.91417 0.81855 -0.18371 -0.05411 0.22142 1.17421 0.81374 0.74299 0.47981 0.91668 0.91418 0.81855 -0.18372 -0.05411 0.22142 1.17428 0.81384 0.76088 0.32905 0.93219 0.84188 0.83290 -0.12777 -0.01536 0.19100 1.17428 0.81384 0.76088 0.32904 0.93219 0.84188 0.83290 -0.12776 -0.01536 0.19100 1.17427 0.81379 0.74836 0.48436 0.92774 0.89537 0.80906 -0.11660 -0.18244 0.23706 1.17427 0.81379 0.74835 0.48438 0.92774 0.89537 0.80906 -0.11659 -0.18244 0.23706 1.17442 0.81384 0.78239 0.23634 0.82857 0.90733 0.78685 0.14273 0.07747 0.17497 1.17442 0.81384 0.78239 0.23633 0.82858 0.90734 0.78684 0.14275 0.07749 0.17496 1.17430 0.81402 0.74732 0.56066 0.90310 0.94854 0.78649 0.09875 0.07954 0.21841 1.17430 0.81402 0.74732 0.56067 0.90309 0.94854 0.78649 0.09875 0.07954 0.21841 1.17432 0.81396 0.74765 0.59476 0.91219 0.94900 0.76746 0.10464 0.10279 0.20499 1.17432 0.81396 0.74765 0.59476 0.91219 0.94900 0.76745 0.10463 0.10280 0.20499 1.17448 0.81394 0.74556 0.70067 0.76584 0.95682 0.81489 -0.06690 -0.05727 0.25252 1.17448 0.81394 0.74556 0.70067 0.76584 0.95682 0.81489 -0.06690 -0.05726 0.25252 0.50392 0.18471 0.50392 0.18471 0.50405 0.19587 0.50405 0.19588 0.45209 0.15556 0.45209 0.15559 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 Cl Cl O O O O N N C C C C C C C C C C C C C C H H H H H H -0.017981 -0.017977 -0.369367 -0.369318 -0.305852 -0.305825 -0.214581 -0.214668 0.156233 0.156249 0.267108 0.267105 0.209031 0.209009 0.075099 0.075051 -0.331144 -0.331131 -0.371762 -0.371759 -0.100536 -0.100555 0.311369 0.311368 0.300081 0.300079 0.392353 0.392322 0.00000 7.81542910e-06 3.35900193e-04 -3.24041711e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0009 -0.0008 0.0012 -148.3019 -145.7533 -139.8317 7.8577 0.0241 -0.0163 -3.6729 -1.1243 4.7972 7.8577 0.0241 -0.0163 0.5584 0.8546 -27.8634 0.1612 0.2585 -9.8487 0.1792 0.2589 -9.7020 0.5149 -7273.5723 -3298.8124 -145.3509 25.6992 -2.3320 224.6527 -5.5318 -2.3523 -5.7677 -1747.9030 -1236.4353 -578.1822 -1.8464 -0.0132 7.2201 0 -1866.2589043 9.985E-9 2.505E-5 -2.730726,-0.8359087,3.5666348,5.8419717,0.0179534,-0.0121321 C01 [X(C14H6Cl2N2O4)] 0.0000078 0.0003359 -0.000324 @ 0.000011100 -0.000008187 0.000002704 -0.000012173 0.000007760 0.000001744 0.000079942 -0.000045596 0.000002389 -0.000025544 0.000015092 -0.000002090 -0.000003854 -0.000007582 0.000006455 -0.000038701 0.000036934 -0.000019081 0.000028855 0.000018688 -0.000030944 -0.000029182 0.000023595 -0.000017466 -0.000018209 -0.000023407 0.000001730 0.000015851 0.000027238 -0.000001878 0.000000227 0.000040261 0.000011553 0.000007627 -0.000027963 0.000017392 0.000000492 -0.000043360 -0.000000927 -0.000002553 0.000057340 -0.000013489 -0.000029730 0.000047639 -0.000009422 0.000047535 -0.000072953 0.000046021 -0.000002190 0.000003942 0.000000922 0.000001610 -0.000001403 0.000001457 0.000028012 0.000028183 -0.000000395 -0.000028658 -0.000028418 -0.000007823 -0.000027686 -0.000025583 -0.000003063 0.000030360 0.000023554 -0.000001285 0.000003373 -0.000000843 -0.000003187 -0.000004295 0.000001933 -0.000001065 -0.000004775 -0.000006644 0.000001498 0.000004389 0.000006091 0.000004765 -0.000045664 0.000014407 0.000006404 0.000013840 -0.000060720 0.000007080 331.0667999999998 AuxInfo=1/0/N:19,20,17,18,21,22,13,14,11,12,9,10,15,16,1,2,8,7,5,6,4,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1/rA:28ClClOOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s3;s4;;s9;s7s9;s8s10;s9;s10;s5s8s13;s6s7s14;s11;s12;s13;s14;s1s17s19;s2s18s20;s17;s18;s19;s20;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2161 CBGUSER 000153426 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C14H6Cl2N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 331.0667999999998 0 1 AuxInfo=1/0/N:19,20,17,18,21,22,13,14,11,12,9,10,15,16,1,2,8,7,5,6,4,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1/rA:28ClClOOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s3;s4;;s9;s7s9;s8s10;s9;s10;s5s8s13;s6s7s14;s11;s12;s13;s14;s1s17s19;s2s18s20;s17;s18;s19;s20;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7698.inp" -scrdir="/scratch/" chk=000153426-Freq.chk nprocshared=12 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000153426 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 35 35 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000079 0.000025 0.000746 0.000237 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.079775e-08 Optimization completed. -- Stationary point found. 1 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1964.1390743647 248 576 248 85 85 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 28 28 28 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 0 331.0667999999998 AuxInfo=1/0/N:19,20,17,18,21,22,13,14,11,12,9,10,15,16,1,2,8,7,5,6,4,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1/rA:28ClClOOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s3;s4;;s9;s7s9;s8s10;s9;s10;s5s8s13;s6s7s14;s11;s12;s13;s14;s1s17s19;s2s18s20;s17;s18;s19;s20;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.693823 0.000000 5.355457 7.666477 0.000000 7.666487 5.355384 7.781587 0.000000 5.557951 7.512876 7.325175 2.602714 0.000000 7.512801 5.558012 2.602584 7.325114 7.765948 0.000000 5.231384 6.495653 1.428917 6.373105 6.104909 2.294980 0.000000 6.495663 5.231376 6.373153 1.428880 2.295060 6.104898 4.976340 0.000000 4.627668 6.066175 3.702162 4.195887 3.714944 4.170002 2.400025 2.767081 0.000000 6.066168 4.627675 4.195931 3.702092 4.170023 3.714949 2.767089 2.400006 1.438647 0.000000 4.082477 6.906520 2.407851 5.627299 4.921324 3.622572 1.393652 4.198506 1.431425 2.484675 0.000000 6.906526 4.082476 5.627339 2.407779 3.622633 4.921333 4.198510 1.393642 2.484680 1.431422 3.791502 0.000000 4.091639 6.906014 4.865991 3.722172 2.469209 5.595833 3.705517 2.430383 1.427632 2.500452 2.458379 2.898227 0.000000 6.906004 4.091637 3.722190 4.865904 5.595851 2.469238 2.430381 3.705490 2.500451 1.427628 2.898217 2.458363 3.809339 0.000000 5.274064 6.555255 6.177459 2.392510 1.280140 6.490321 4.900047 1.407023 2.500162 2.896916 3.803549 2.515731 1.470883 4.324360 0.000000 6.555262 5.274060 2.392504 6.177406 6.490355 1.280098 1.407020 4.900052 2.896943 2.500185 2.515740 3.803561 4.324391 1.470902 5.216937 0.000000 2.772241 8.301701 2.804019 6.468289 5.200531 4.746958 2.459742 5.075071 2.477192 3.784576 1.412051 4.961707 2.846508 4.310173 4.317376 3.793829 0.000000 8.301708 2.772245 6.468321 2.803932 4.747027 5.200571 5.075078 2.459729 3.784586 2.477200 4.961711 1.412051 4.310182 2.846505 3.793820 4.317393 6.232928 0.000000 2.780563 8.301707 5.085114 4.887689 2.962200 6.391463 4.232288 3.733727 2.472259 3.793896 2.840072 4.311923 1.413698 4.972710 2.496449 5.181404 2.476467 5.723874 0.000000 8.301696 2.780562 4.887684 5.085021 6.391499 2.962256 3.733716 4.232263 3.793895 2.472258 4.311911 2.840056 4.972710 1.413695 5.181377 2.496448 5.723862 2.476463 6.240328 0.000000 1.814481 8.879370 4.212227 6.122960 4.364296 6.005325 3.716978 4.850027 2.813199 4.251746 2.417339 5.128438 2.420571 5.133514 3.772239 4.933063 1.409428 6.511134 1.406834 6.515232 0.000000 8.879376 1.814476 6.122974 4.212141 6.005388 4.364354 4.850030 3.716965 4.251758 2.813212 5.128441 2.417336 5.133526 2.420575 4.933051 3.772251 6.511135 1.409429 6.515246 1.406836 7.064937 0.000000 2.916512 9.020046 2.469912 7.540852 6.274604 4.844801 2.721504 6.137085 3.464966 4.660176 2.177149 5.927578 3.937653 4.943565 5.408521 4.128496 1.091146 7.136003 3.465880 6.336158 2.190127 7.269694 0.000000 9.020044 2.916536 7.540885 2.469819 4.844867 6.274651 6.137091 2.721484 4.660177 3.464969 5.927577 2.177145 4.943562 3.937652 4.128479 5.408539 7.135996 1.091147 6.336159 3.465885 7.269684 2.190137 8.085591 0.000000 2.938714 9.015340 6.155814 5.011640 2.662129 7.470002 5.324855 4.094074 3.457381 4.670622 3.932901 4.945048 2.172649 5.938725 2.705838 6.246614 3.470347 6.333626 1.092851 7.142119 2.193050 7.271908 4.375332 6.802806 0.000000 9.015320 2.938716 5.011602 6.155724 7.470036 2.662189 4.094047 5.324830 4.670616 3.457377 4.945026 3.932887 5.938722 2.172643 6.246586 2.705816 6.333605 3.470347 7.142114 1.092852 7.271887 2.193054 6.802797 4.375344 8.091143 0.000000 6.373990 7.356844 1.019181 8.173697 8.002606 1.919682 1.899470 6.807789 4.299241 4.485924 3.175769 5.888488 5.586397 3.690512 6.798917 2.225957 3.785151 6.532186 5.965897 4.631528 5.185126 5.970197 3.486917 7.622465 7.051064 4.537385 0.000000 7.356494 6.373935 8.173393 1.019211 1.919468 8.002301 6.807441 1.899167 4.485549 4.298915 5.888114 3.175515 3.690121 5.586095 2.225584 6.798613 6.531796 3.785011 4.631161 5.965665 5.969815 5.184975 7.622075 3.486873 4.537067 7.050840 8.668223 0.000000 C14H6Cl2N2O4 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 0 331.0667999999998 AuxInfo=1/0/N:19,20,17,18,21,22,13,14,11,12,9,10,15,16,1,2,8,7,5,6,4,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1/rA:28ClClOOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s3;s4;;s9;s7s9;s8s10;s9;s10;s5s8s13;s6s7s14;s11;s12;s13;s14;s1s17s19;s2s18s20;s17;s18;s19;s20;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3686884 0.1691489 0.1159519 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= 11628 NPrTT= 59818 LenC2= 9870 LenP2D= 32059. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 3.60D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 231 231 231 231 231 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1865.83201467934 -1865.32765009380 0.504364585542 -1866.09262442790 -0.764974334103 -1866.16600754699 -0.073383119086 -1866.24766235842 -0.081654811437 -1866.25777603752 -0.010113679102 -1866.25870941873 -0.000933381205 -1866.25888107637 -0.000171657639 -1866.25889657113 -0.000015494757 -1866.25889785760 -0.000001286472 -1866.25889716803 0.000000689567 -1866.25889792110 -0.000000753067 -1866.25889841150 -0.000000490399 -1866.25889856681 -0.000000155316 -1866.25889856885 -0.000000002043 -1866.25889856932 -0.000000000470 -1866.25889856934 -0.000000000015 -1866.25889856930 0.000000000037 -1866.25889857 18 1.859516895279e+03 -8.322926584109e+03 2.633011715896e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484606108. IVT= 207982 IEndB= 207982 NGot= 2818572288 MDV= 2341685181 LenX= 2341685181 LenY= 2341623236 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= 30876 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 2818571756 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484406814. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.59D-14 1.15D-09 XBig12= 1.57D+03 3.14D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.59D-14 1.15D-09 XBig12= 3.53D+02 4.42D+00. 84 vectors produced by pass 2 Test12= 1.59D-14 1.15D-09 XBig12= 2.37D+00 3.00D-01. 84 vectors produced by pass 3 Test12= 1.59D-14 1.15D-09 XBig12= 5.74D-03 9.11D-03. 83 vectors produced by pass 4 Test12= 1.59D-14 1.15D-09 XBig12= 2.64D-06 1.83D-04. 28 vectors produced by pass 5 Test12= 1.59D-14 1.15D-09 XBig12= 6.79D-10 2.92D-06. 3 vectors produced by pass 6 Test12= 1.59D-14 1.15D-09 XBig12= 1.34D-13 3.63D-08. 1 vectors produced by pass 7 Test12= 1.59D-14 1.15D-09 XBig12= 6.09D-16 1.87D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 451 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 230.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 370.183 -13.507 250.744 0.000 0.001 70.280 848.804 -87.068 598.243 -0.003 0.007 106.905 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2331.700S Fri Sep 1 10:46:54 2017 -100.72722 -100.72722 -18.84782 -18.84782 -18.78225 -18.78224 -14.13935 -14.13935 -10.04690 -10.04688 -10.00871 -10.00870 -10.00297 -10.00296 -9.97506 -9.97482 -9.97242 -9.97242 -9.95655 -9.95654 -9.95178 -9.95177 -9.20619 -9.20618 -7.03216 -7.03216 -7.01822 -7.01822 -7.01762 -7.01762 -1.06443 -1.06408 -0.97277 -0.97272 -0.89865 -0.87718 -0.84221 -0.83352 -0.79634 -0.79412 -0.75588 -0.73358 -0.72649 -0.70043 -0.64941 -0.64496 -0.62383 -0.62037 -0.55976 -0.55450 -0.55131 -0.52796 -0.49562 -0.48920 -0.47326 -0.47239 -0.46778 -0.45919 -0.45372 -0.45268 -0.42514 -0.40755 -0.40160 -0.39485 -0.39226 -0.38840 -0.38460 -0.38394 -0.37636 -0.35999 -0.35625 -0.35295 -0.34337 -0.34326 -0.30631 -0.29202 -0.29172 -0.28650 -0.28124 -0.27219 -0.26468 -0.26368 -0.24435 -0.23195 -0.21742 -0.13017 -0.10242 -0.09125 -0.05857 -0.04221 -0.04002 -0.03440 -0.02398 -0.02310 0.00588 0.04831 0.06331 0.06577 0.09231 0.11051 0.11238 0.12172 0.12235 0.12769 0.13691 0.13828 0.14975 0.16244 0.16377 0.18435 0.18660 0.19755 0.19781 0.20664 0.21975 0.23059 0.23377 0.23668 0.24512 0.24913 0.25411 0.26173 0.26799 0.27078 0.27902 0.29829 0.30034 0.31232 0.32102 0.32851 0.33025 0.33099 0.33496 0.34777 0.35067 0.35627 0.36543 0.36762 0.38311 0.38556 0.39220 0.40920 0.41482 0.42141 0.43241 0.43633 0.43692 0.44028 0.44687 0.48102 0.49194 0.49467 0.50387 0.50807 0.51328 0.52289 0.53785 0.54268 0.55162 0.57461 0.58476 0.58651 0.60838 0.61867 0.62179 0.62632 0.63919 0.65358 0.65671 0.66256 0.66547 0.67403 0.67736 0.70092 0.72682 0.73632 0.74281 0.74500 0.78099 0.78916 0.79902 0.81471 0.82381 0.82404 0.87619 0.88516 0.89357 0.89859 0.91981 0.94299 0.94884 0.96804 0.97001 0.98696 0.99881 1.01191 1.02541 1.03596 1.05263 1.06017 1.08620 1.09043 1.11160 1.13767 1.15212 1.16539 1.16926 1.23871 1.28152 1.28995 1.36779 1.39132 1.41142 1.41770 1.62326 1.64708 1.68428 1.69356 5.85209 5.85284 5.88903 5.88939 5.89022 5.89092 8.78885 8.81717 22.19057 22.40915 22.46314 22.49704 22.54652 22.55022 22.57786 22.60603 22.64067 22.66779 22.67637 22.71329 22.74767 22.77804 31.43714 31.43853 41.43618 41.44618 41.52915 41.52988 217.69115 217.72398 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 Cl Cl O O O O N N C C C C C C C C C C C C C C H H H H H H -0.017980 -0.017975 -0.369370 -0.369321 -0.305855 -0.305828 -0.214577 -0.214663 0.156224 0.156239 0.267111 0.267107 0.209049 0.209029 0.075102 0.075053 -0.331146 -0.331132 -0.371777 -0.371774 -0.100533 -0.100552 0.311364 0.311363 0.300085 0.300082 0.392353 0.392321 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 19 20 21 22 Cl Cl O O O O N N C C C C C C C C C C C C C C -0.017980 -0.017975 0.022982 0.023001 -0.305855 -0.305828 -0.214577 -0.214663 0.156224 0.156239 0.267111 0.267107 0.209049 0.209029 0.075102 0.075053 -0.019782 -0.019769 -0.071692 -0.071692 -0.100533 -0.100552 0.00000 2.23489907e-06 3.37247693e-04 -3.26587883e-04 3.70182943e+02 -1.35069176e+01 2.50744138e+02 -3.65939734e-04 1.41463719e-03 7.02803281e+01 -4.0104 -2.3764 -0.0020 0.0011 0.0013 3.1826 39.5033 94.8389 96.5214 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.5033 94.8372 96.5214 97.4501 137.4517 167.1849 172.4978 173.5802 220.2141 227.4350 255.7883 256.2892 291.4983 326.1603 334.6609 334.8114 351.2429 373.3538 376.6493 384.3429 400.2425 404.2744 489.3457 528.3755 530.1917 545.8267 564.4552 570.6102 582.3091 586.1139 596.9625 673.4132 674.7013 695.7979 718.9521 724.4031 729.8888 758.6994 815.9318 817.5238 885.1475 885.2071 899.0267 901.4337 929.8148 980.4814 991.9249 1075.1222 1075.9919 1087.2176 1107.0619 1166.9705 1229.2522 1230.9741 1237.5382 1284.9096 1309.6506 1313.6791 1385.4391 1394.3251 1409.6468 1421.8528 1424.5403 1485.8551 1492.3170 1499.9805 1553.5909 1561.0208 1572.8372 1606.0619 1607.2154 1612.4926 3151.5553 3152.0590 3182.7755 3182.8788 3202.2164 3202.2281 19.7117 14.0589 10.9423 9.4364 21.5871 6.2124 14.9257 10.6092 7.5963 4.8732 8.7823 20.5037 6.1770 6.3040 7.1863 9.6059 8.3868 15.2430 9.9022 6.2236 9.1341 11.2304 4.7124 4.0880 8.9943 8.5598 3.0668 1.2809 1.4797 3.9248 7.8060 7.2387 4.7083 5.1717 7.0511 10.7846 5.1128 7.2643 11.4685 8.0818 1.4652 1.4368 1.4115 1.4012 8.9255 10.1646 7.4586 2.5357 1.9029 6.0256 2.3858 2.8260 2.1620 2.0960 2.3591 2.8495 3.6340 3.3853 2.5544 10.4647 2.9194 3.2829 11.6620 5.1511 3.2314 3.4459 7.8589 6.6674 7.2438 9.7155 6.7826 7.0349 1.0634 1.0634 1.0932 1.0932 1.0932 1.0932 0.0181 0.0745 0.0601 0.0528 0.2403 0.1023 0.2617 0.1883 0.2170 0.1485 0.3385 0.7935 0.3092 0.3951 0.4742 0.6344 0.6096 1.2519 0.8277 0.5417 0.8621 1.0814 0.6649 0.6724 1.4896 1.5025 0.5757 0.2457 0.2956 0.7944 1.6390 1.9341 1.2628 1.4752 2.1474 3.3344 1.6048 2.4637 4.4985 3.1824 0.6763 0.6633 0.6722 0.6709 4.5465 5.7573 4.3238 1.7269 1.2980 4.1965 1.7228 2.2675 1.9248 1.8713 2.1287 2.7718 3.6724 3.4421 2.8887 11.9869 3.4179 3.9104 13.9436 6.7004 4.2400 4.5679 11.1760 9.5725 10.5581 14.7652 10.3228 10.7772 6.2232 6.2252 6.5245 6.5252 6.6045 6.6047 0.0648 0.0004 1.1767 0.0029 0.1198 0.0000 0.0000 0.0000 0.9713 0.2984 4.5384 0.0003 0.0000 0.0013 61.4818 1.9294 0.0000 14.7702 0.0000 4.9586 0.0000 0.0000 3.5135 0.0005 3.2711 8.4449 117.2484 0.0005 154.2150 0.0003 0.0000 0.0000 1.3961 0.0000 0.0001 139.0188 64.9972 0.0000 33.3572 0.0005 83.3888 0.0263 11.3298 0.0000 73.7066 0.0000 5.5399 49.7658 0.0001 0.0000 123.9281 23.2751 0.0009 77.3817 0.0000 0.0006 0.0015 289.8633 88.6312 140.4159 0.0000 185.5369 0.0004 0.0125 362.1551 0.0096 2.0676 0.0044 651.1576 0.0050 71.4827 0.0001 81.4776 40.0946 0.0677 14.3013 8.4304 4.2895 17 17 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.00 0.00 0.43 0.00 0.00 0.43 0.00 0.00 -0.22 0.00 0.00 -0.22 0.00 0.00 -0.24 0.00 0.00 -0.24 0.00 0.00 -0.19 0.00 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