Gaussian 09 GINC-KIMIK2068 CBGUSER 000238520 EM64L-G09RevD.01 11-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 388.80389999999994 0 1 AuxInfo=1/0/N:14,18,17,13,15,19,16,4,5,6,1,2,3,12,11,9,8,7,10/E:(8,9,10)(11,12,13)/CRV:5.3,19.1/rA:29ClClClClClClOOOO1NNCCC3CCCCHHHHHHHHHH/rB:;;;;;;;;;;;s7s11;s11;s10s11s12;s1s2s3s13;s8s12;s9s14;s4s5s6s17;s13;s14;s14;s17;s18;s18;s12;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22831.inp" -scrdir="/scratch/" chk=000238520.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 000238520 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 35 35 35 35 35 35 16 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 3 0 0 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 4 5 6 7 7 8 8 9 9 10 11 11 11 12 12 12 13 13 14 14 14 17 17 18 18 16 16 16 19 19 19 13 27 17 28 18 29 15 13 14 15 15 17 26 16 20 18 21 22 19 23 24 25 1.7647 1.7366 1.7545 1.7635 1.7405 1.7537 1.3992 0.9871 1.3994 0.9861 1.4435 0.9841 1.2217 1.4815 1.48 1.4237 1.408 1.4638 1.0387 1.564 1.1325 1.5389 1.1181 1.1135 1.5705 1.1298 1.1075 1.1028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 17 18 13 13 14 15 15 17 7 7 7 11 11 16 11 11 11 18 18 21 10 10 11 1 1 1 2 2 3 8 8 8 12 12 19 9 9 9 14 14 24 4 4 4 5 5 6 7 8 9 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 27 28 29 14 15 15 17 26 26 11 16 20 16 20 20 18 21 22 21 22 22 11 12 12 2 3 13 3 13 13 12 19 23 19 23 23 14 24 25 24 25 25 5 6 17 6 17 17 113.8771 114.0293 110.2557 120.196 115.8559 123.2057 119.6562 120.7553 118.7701 111.4495 110.2416 104.5793 109.9061 110.8047 109.7455 112.9965 109.1533 109.5925 109.6792 109.2979 105.8736 120.092 122.5722 117.3323 109.2164 107.6353 111.0739 109.9814 110.6405 108.2384 111.4851 107.759 104.603 109.0815 112.6389 111.1228 107.3223 105.1371 110.8367 110.94 112.5841 109.7428 108.9049 108.1062 110.0669 109.7346 109.5673 110.4303 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 27 28 28 28 29 29 29 14 14 14 15 15 15 13 13 13 15 15 15 13 13 14 14 17 17 26 26 15 15 15 26 26 26 7 7 7 11 11 11 20 20 20 11 11 11 21 21 21 22 22 22 8 8 8 12 12 12 23 23 23 7 7 7 8 8 8 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 13 13 13 17 17 17 18 18 18 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 11 16 20 12 19 23 14 24 25 7 16 20 7 16 20 18 21 22 18 21 22 10 12 10 12 10 11 10 11 8 19 23 8 19 23 1 2 3 1 2 3 1 2 3 9 24 25 9 24 25 9 24 25 4 5 6 4 5 6 4 5 6 -74.0648 48.2638 166.1665 -50.0804 69.5872 -172.0876 128.0056 -113.8174 4.6975 27.5488 -94.9728 143.5632 -142.8944 94.5839 -26.88 -97.3654 140.3132 24.7844 72.3486 -49.9728 -165.5016 -6.9809 173.6918 -177.1057 3.5669 4.1841 -176.5065 173.6983 -6.9923 -124.4777 116.6404 -7.2373 65.8001 -53.0818 -176.9595 -63.3871 175.1413 54.571 59.8461 -61.6255 177.8043 -178.0583 60.4701 -60.1002 -86.871 158.7841 35.3561 35.1557 -79.1892 157.3829 150.8141 36.4692 -86.9587 -62.8962 56.8343 177.8194 58.2843 178.0147 -61.0001 -176.9462 -57.2157 63.7694 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 174 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12561 NPrTT= 59076 LenC2= 10184 LenP2D= 30087. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 3.36D-03 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00241 0.00335 0.00463 0.00574 0.00696 0.00757 0.00914 0.00972 0.01285 0.01556 0.01623 0.01661 0.03341 0.04477 0.05051 0.05326 0.05472 0.05599 0.05733 0.05856 0.06075 0.06465 0.08139 0.08257 0.08456 0.08837 0.08914 0.09156 0.09859 0.11327 0.13284 0.13986 0.15569 0.15670 0.16018 0.16088 0.18046 0.18681 0.19247 0.20876 0.22223 0.22453 0.22913 0.23555 0.24417 0.24964 0.25001 0.25081 0.25456 0.25604 0.26188 0.26512 0.26812 0.27708 0.28193 0.29598 0.29730 0.30354 0.30810 0.31188 0.31628 0.31747 0.32095 0.32814 0.33405 0.33744 0.34608 0.36698 0.37182 0.37966 0.39264 0.41878 0.42756 0.45412 0.46100 0.46660 0.50031 0.50211 0.50785 0.90151 0.94739 RFO step: Lambda=-2.26371674D-07. 1 2 3 0.00197295 0.00000198 0.00000000 0.00000128 0.00000013 0.00000013 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 3.63126 3.46499 3.51044 3.58730 3.48566 3.51290 2.74127 1.88118 2.74630 1.87884 2.79852 1.86490 2.39656 2.75884 2.79406 2.68251 2.63721 2.73159 1.97360 2.97697 2.08827 2.90789 2.09022 2.08236 2.95399 2.08560 2.09359 2.08980 1.92225 1.90851 1.95429 2.09372 2.01834 2.16858 2.07245 2.08089 2.10848 1.95839 1.92371 1.87922 2.01160 1.84820 1.83193 2.01981 1.90889 1.88437 1.89613 1.89003 1.85794 2.11747 2.15228 2.01343 1.88880 1.86050 1.93289 1.91752 1.95739 1.90425 1.99162 1.91680 1.82880 1.94519 1.89081 1.88392 1.86529 1.90194 1.94648 1.90880 1.92115 1.91914 1.88973 1.89362 1.90636 1.90478 1.93464 1.93372 -1.69871 0.56853 2.55751 -1.02434 1.17411 -3.08960 2.85000 -1.37230 0.74959 0.84815 -1.37289 2.89374 -2.22003 1.84212 -0.17444 -1.67347 2.46193 0.44708 1.38803 -0.75974 -2.77460 -0.24234 2.89736 2.97621 -0.16727 -0.15056 2.99296 2.77228 -0.36737 -1.91436 2.18534 0.11517 1.44955 -0.73393 -2.80410 -0.84302 -2.95505 1.19958 1.39540 -0.71663 -2.84518 -2.86194 1.30921 -0.81934 -1.44925 2.77754 0.66730 0.70523 -1.35117 2.82178 2.71642 0.66003 -1.45022 -1.08722 0.99354 3.11098 1.13739 -3.06503 -0.94760 -3.07150 -0.99074 1.12669 -0.00006 0.00000 0.00004 0.00013 -0.00002 -0.00003 -0.00005 -0.00001 -0.00003 0.00000 0.00006 0.00000 0.00010 0.00003 -0.00001 -0.00001 -0.00008 0.00004 0.00006 -0.00006 0.00002 0.00005 -0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00006 0.00007 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00002 0.00002 0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00003 0.00001 -0.00004 0.00003 0.00001 -0.00005 -0.00002 0.00002 0.00001 0.00001 0.00002 -0.00002 -0.00002 0.00000 0.00001 0.00006 -0.00005 -0.00002 0.00001 0.00000 0.00000 -0.00004 -0.00003 0.00003 -0.00002 0.00004 0.00003 0.00000 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00003 -0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 0.00001 0.00003 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00005 0.00005 0.00008 0.00010 0.00005 0.00007 -0.00002 0.00001 0.00000 -0.00001 0.00006 0.00000 0.00003 0.00005 0.00000 -0.00009 -0.00004 -0.00001 0.00003 -0.00007 -0.00002 -0.00008 0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00004 -0.00001 0.00004 -0.00002 0.00003 -0.00002 -0.00002 0.00003 -0.00006 -0.00002 0.00003 -0.00001 0.00002 0.00007 0.00006 -0.00002 0.00001 -0.00014 0.00001 0.00003 0.00007 -0.00010 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00004 0.00004 0.00002 -0.00003 -0.00004 -0.00002 0.00005 0.00000 0.00004 -0.00013 0.00003 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00042 0.00044 0.00042 -0.00005 -0.00002 -0.00003 -0.00092 -0.00105 -0.00102 -0.00008 -0.00006 -0.00009 -0.00016 -0.00014 -0.00017 -0.00020 -0.00032 -0.00035 -0.00011 -0.00023 -0.00027 0.00036 0.00024 0.00028 0.00016 -0.00004 0.00008 -0.00009 0.00003 0.00008 0.00002 0.00009 0.00013 0.00007 0.00015 0.00016 0.00015 0.00013 0.00018 0.00018 0.00016 0.00020 0.00019 0.00017 -0.00037 -0.00032 -0.00026 -0.00022 -0.00018 -0.00012 -0.00028 -0.00023 -0.00017 0.00045 0.00046 0.00047 0.00051 0.00052 0.00053 0.00042 0.00043 0.00044 -0.00009 -0.00006 0.00015 0.00057 -0.00005 -0.00018 -0.00008 -0.00001 -0.00007 0.00001 0.00019 0.00001 0.00012 0.00004 -0.00005 -0.00003 -0.00018 0.00010 0.00026 -0.00024 0.00009 0.00018 -0.00002 0.00001 -0.00016 0.00007 -0.00001 -0.00002 -0.00006 -0.00012 0.00013 -0.00002 0.00001 0.00006 -0.00008 -0.00027 0.00040 -0.00020 0.00002 0.00017 -0.00003 -0.00011 0.00019 0.00002 0.00013 -0.00014 -0.00011 0.00004 0.00005 0.00007 0.00002 -0.00009 0.00013 -0.00009 0.00006 -0.00013 0.00006 -0.00004 0.00007 0.00015 -0.00027 -0.00002 0.00005 0.00001 0.00011 -0.00029 -0.00016 0.00015 0.00017 0.00002 -0.00026 -0.00016 0.00006 -0.00001 0.00017 0.00018 -0.00079 -0.00098 -0.00065 -0.00065 -0.00051 -0.00057 0.00288 0.00297 0.00269 0.00033 0.00051 0.00036 -0.00033 -0.00015 -0.00030 -0.00204 -0.00202 -0.00207 -0.00132 -0.00130 -0.00135 0.00014 0.00077 -0.00055 0.00008 0.00048 -0.00017 0.00076 0.00012 0.00143 0.00119 0.00116 0.00122 0.00098 0.00096 -0.00024 -0.00050 -0.00035 -0.00053 -0.00078 -0.00063 -0.00055 -0.00080 -0.00065 -0.00131 -0.00111 -0.00134 -0.00121 -0.00101 -0.00124 -0.00118 -0.00098 -0.00121 -0.00010 -0.00028 -0.00006 0.00009 -0.00009 0.00014 0.00014 -0.00004 0.00018 -0.00014 -0.00001 0.00024 0.00067 0.00000 -0.00011 -0.00010 0.00000 -0.00007 0.00001 0.00025 0.00000 0.00015 0.00009 -0.00005 -0.00012 -0.00022 0.00009 0.00030 -0.00031 0.00007 0.00010 -0.00002 0.00001 -0.00018 0.00005 -0.00001 -0.00001 -0.00007 -0.00012 0.00009 -0.00003 0.00005 0.00003 -0.00005 -0.00029 0.00038 -0.00017 -0.00003 0.00015 0.00000 -0.00012 0.00021 0.00009 0.00020 -0.00016 -0.00010 -0.00010 0.00007 0.00010 0.00008 -0.00018 0.00014 -0.00010 0.00004 -0.00012 0.00008 -0.00004 0.00011 0.00019 -0.00026 -0.00006 0.00000 -0.00002 0.00016 -0.00030 -0.00012 0.00003 0.00021 0.00002 -0.00025 -0.00017 0.00005 -0.00002 0.00018 0.00018 -0.00038 -0.00054 -0.00023 -0.00070 -0.00053 -0.00060 0.00196 0.00192 0.00167 0.00025 0.00045 0.00027 -0.00049 -0.00029 -0.00047 -0.00224 -0.00233 -0.00243 -0.00143 -0.00153 -0.00162 0.00049 0.00101 -0.00028 0.00024 0.00044 -0.00008 0.00067 0.00015 0.00151 0.00120 0.00126 0.00136 0.00106 0.00111 -0.00009 -0.00034 -0.00021 -0.00035 -0.00060 -0.00047 -0.00036 -0.00061 -0.00048 -0.00168 -0.00143 -0.00160 -0.00143 -0.00118 -0.00136 -0.00146 -0.00121 -0.00138 0.00034 0.00018 0.00041 0.00060 0.00044 0.00066 0.00056 0.00040 0.00062 3.63112 3.46498 3.51067 3.58797 3.48567 3.51278 2.74117 1.88118 2.74623 1.87885 2.79877 1.86491 2.39671 2.75892 2.79401 2.68239 2.63699 2.73168 1.97390 2.97666 2.08835 2.90800 2.09020 2.08237 2.95381 2.08564 2.09358 2.08979 1.92218 1.90839 1.95438 2.09369 2.01839 2.16862 2.07240 2.08060 2.10886 1.95822 1.92368 1.87937 2.01160 1.84808 1.83214 2.01990 1.90909 1.88421 1.89603 1.88993 1.85800 2.11757 2.15236 2.01325 1.88894 1.86040 1.93293 1.91740 1.95746 1.90420 1.99174 1.91698 1.82854 1.94513 1.89081 1.88390 1.86545 1.90164 1.94637 1.90882 1.92136 1.91916 1.88949 1.89345 1.90641 1.90476 1.93482 1.93391 -1.69909 0.56799 2.55728 -1.02504 1.17358 -3.09019 2.85196 -1.37037 0.75127 0.84840 -1.37244 2.89401 -2.22052 1.84182 -0.17491 -1.67572 2.45960 0.44465 1.38660 -0.76127 -2.77622 -0.24184 2.89837 2.97593 -0.16704 -0.15012 2.99288 2.77296 -0.36723 -1.91285 2.18655 0.11643 1.45091 -0.73288 -2.80300 -0.84311 -2.95540 1.19937 1.39505 -0.71723 -2.84565 -2.86230 1.30860 -0.81982 -1.45093 2.77611 0.66569 0.70380 -1.35235 2.82042 2.71496 0.65881 -1.45160 -1.08688 0.99372 3.11139 1.13799 -3.06460 -0.94693 -3.07095 -0.99035 1.12732 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000132 0.000028 0.007976 0.001973 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.061469e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 4 5 6 7 7 8 8 9 9 10 11 11 11 12 12 12 13 13 14 14 14 17 17 18 18 16 16 16 19 19 19 13 27 17 28 18 29 15 13 14 15 15 17 26 16 20 18 21 22 19 23 24 25 1.9216 1.8336 1.8576 1.8983 1.8445 1.8589 1.4506 0.9955 1.4533 0.9942 1.4809 0.9869 1.2682 1.4599 1.4786 1.4195 1.3956 1.4455 1.0444 1.5753 1.1051 1.5388 1.1061 1.1019 1.5632 1.1036 1.1079 1.1059 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 17 18 13 13 14 15 15 17 7 7 7 11 11 16 11 11 11 18 18 21 10 10 11 1 1 1 2 2 3 8 8 8 12 12 19 9 9 9 14 14 24 4 4 4 5 5 6 7 8 9 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 27 28 29 14 15 15 17 26 26 11 16 20 16 20 20 18 21 22 21 22 22 11 12 12 2 3 13 3 13 13 12 19 23 19 23 23 14 24 25 24 25 25 5 6 17 6 17 17 110.137 109.3498 111.9728 119.9611 115.6425 124.2505 118.7429 119.2261 120.8068 112.2072 110.2207 107.6713 115.2561 105.8942 104.9618 115.7267 109.3712 107.9663 108.6403 108.291 106.4521 121.3223 123.3164 115.3612 108.2205 106.5989 110.7466 109.8655 112.1501 109.1053 114.1116 109.8243 104.7824 111.4512 108.3355 107.9407 106.8735 108.973 111.5252 109.3659 110.074 109.9588 108.2737 108.4963 109.2264 109.1359 110.8466 110.7942 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 27 27 27 28 28 28 29 29 29 14 14 14 15 15 15 13 13 13 15 15 15 13 13 14 14 17 17 26 26 15 15 15 26 26 26 7 7 7 11 11 11 20 20 20 11 11 11 21 21 21 22 22 22 8 8 8 12 12 12 23 23 7 7 7 8 8 8 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 13 13 13 17 17 17 18 18 18 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 11 16 20 12 19 23 14 24 25 7 16 20 7 16 20 18 21 22 18 21 22 10 12 10 12 10 11 10 11 8 19 23 8 19 23 1 2 3 1 2 3 1 2 3 9 24 25 9 24 25 9 24 25 4 5 6 4 5 6 4 5 -97.3288 32.5741 146.5346 -58.6906 67.2718 -177.0208 163.2931 -78.6267 42.9485 48.5953 -78.6609 165.799 -127.1983 105.5455 -9.9947 -95.8831 141.0584 25.6157 79.5285 -43.53 -158.9727 -13.8849 166.0067 170.5243 -9.5841 -8.6267 171.4841 158.8402 -21.049 -109.6847 125.211 6.5989 83.0531 -42.0512 -160.6633 -48.3014 -169.312 68.7311 79.9506 -41.06 -163.0169 -163.9771 75.0123 -46.9447 -83.036 159.1414 38.2332 40.4066 -77.4161 161.6758 155.6394 37.8167 -83.0915 -62.2931 56.9257 178.2459 65.1678 -175.6134 -54.2932 -175.9842 -56.7655 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 388.80389999999994 AuxInfo=1/0/N:14,18,17,13,15,19,16,4,5,6,1,2,3,12,11,9,8,7,10/E:(8,9,10)(11,12,13)/CRV:5.3,19.1/rA:29ClClClClClClOOOO1NNCCC3CCCCHHHHHHHHHH/rB:;;;;;;;;;;;s7s11;s11;s10s11s12;s1s2s3s13;s8s12;s9s14;s4s5s6s17;s13;s14;s14;s17;s18;s18;s12;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.854395 0.000000 2.840484 2.859428 0.000000 7.852092 7.395077 9.064531 0.000000 9.080798 7.698955 9.685610 2.850961 0.000000 7.612190 6.638244 7.897485 2.847359 2.857595 0.000000 3.113658 3.961450 2.951152 7.058050 8.241523 5.983927 0.000000 6.891744 5.651087 8.036536 3.046462 2.954987 3.957668 6.998346 0.000000 5.692259 6.145149 7.052738 3.014151 5.341461 3.628522 4.594757 4.524158 0.000000 4.641333 2.899597 4.636479 5.081935 5.087692 3.805000 3.958118 3.830842 4.434172 0.000000 3.107046 3.100904 4.025844 5.102126 6.255964 4.515147 2.380851 4.658894 3.168132 2.294248 0.000000 5.121821 4.347624 6.175916 3.048367 4.008074 3.080902 4.701555 2.366687 2.729658 2.308028 2.418697 0.000000 2.746884 2.716069 2.691082 6.455956 7.346216 5.396686 1.399153 5.903623 4.424915 2.700383 1.481495 3.746313 0.000000 3.301250 4.265029 4.915065 4.922560 6.704968 4.975641 2.805785 5.060452 2.403077 3.656456 1.480046 2.881785 2.567300 0.000000 4.195460 3.212659 4.833781 4.336959 4.999493 3.586673 3.582123 3.484392 3.317989 1.221683 1.423700 1.407980 2.461998 2.554486 0.000000 1.764725 1.736638 1.754454 7.503390 8.280141 6.681942 2.432709 6.421118 5.599564 3.379049 2.493771 4.574426 1.564036 3.425501 3.323842 0.000000 6.409598 5.146445 7.233503 2.734411 2.706790 2.732163 5.976680 1.399360 3.760512 2.801706 3.767044 1.463752 4.939638 4.341817 2.482831 5.706774 0.000000 4.718235 5.587528 5.983942 4.398346 6.464774 4.405851 3.342170 5.441005 1.443486 4.336994 2.517637 3.270253 3.478513 1.538926 3.253842 4.685949 4.567084 0.000000 7.565723 6.521710 8.309997 1.763481 1.740468 1.753675 6.636065 2.401130 3.648378 3.900936 4.656502 2.472280 5.826961 5.002254 3.532420 6.855863 1.570524 4.727651 0.000000 3.744176 2.935519 2.893224 6.585707 7.086241 5.057146 2.009464 5.988953 4.879801 2.349379 2.160851 3.938244 1.132514 3.441425 2.572118 2.219377 4.889269 4.084698 5.695875 0.000000 3.565203 4.466198 5.590137 4.592821 6.499621 5.219787 3.843045 4.524507 2.476944 3.966001 2.127607 2.701518 3.399342 1.118141 2.795565 3.955191 4.099035 2.185739 4.863457 4.267728 0.000000 2.698753 4.396029 4.534655 5.991120 7.815441 6.020289 2.522531 6.075619 3.315419 4.418290 2.129677 3.947439 2.655842 1.113450 3.445602 3.230444 5.410975 2.177298 6.114671 3.703160 1.780748 0.000000 6.559600 4.830509 6.990992 3.743177 2.912893 2.997915 6.087704 2.007942 4.651454 2.393190 4.023369 2.166129 4.933780 4.915305 2.605488 5.605666 1.129791 5.261435 2.240942 4.671519 4.808573 5.924429 0.000000 5.090182 6.406771 6.564295 5.024908 7.342885 5.335214 3.866387 6.308813 2.035946 5.413467 3.445049 4.262354 4.269472 2.193864 4.312923 5.355721 5.547662 1.107484 5.625362 4.978407 2.666788 2.393412 6.310581 0.000000 5.041247 5.685643 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4.588729 0.984077 4.439073 3.565669 2.890262 4.712468 3.115972 3.481996 6.029568 3.652827 2.008892 3.199187 4.952465 3.341896 4.053683 4.475085 2.662940 2.180566 2.319285 5.200419 4.401582 0.000000 0.4709816 0.1144425 0.1067961 -100.72437 -18.80330 -18.78793 -18.78716 -18.74115 -14.04729 -14.03148 -10.07515 -10.07067 -10.03821 -10.03342 -10.02972 -9.96962 -9.96646 -9.22618 -9.22196 -9.22097 -9.21309 -9.20755 -9.20596 -7.05186 -7.04759 -7.04689 -7.03941 -7.03794 -7.03738 -7.03391 -7.03371 -7.03309 -7.03265 -7.03236 -7.03208 -7.02444 -7.02400 -7.01897 -7.01863 -7.01728 -7.01674 -1.01095 -0.99933 -0.98662 -0.96804 -0.91530 -0.91005 -0.87061 -0.84468 -0.80160 -0.79535 -0.79510 -0.78690 -0.71742 -0.68679 -0.65563 -0.60733 -0.58112 -0.57457 -0.56052 -0.53431 -0.51197 -0.50245 -0.49454 -0.48489 -0.47566 -0.46965 -0.46349 -0.44934 -0.44447 -0.43442 -0.41043 -0.40350 -0.39418 -0.38325 -0.37424 -0.36275 -0.33817 -0.33388 -0.33137 -0.32646 -0.32360 -0.32196 -0.31310 -0.30977 -0.30169 -0.30049 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1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 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0.99469 0.47962 0.38200 0.20041 1.13228 0.85956 0.93899 0.90285 0.98908 1.33937 1.13575 0.23350 0.54589 0.39535 1.13241 0.85926 0.96670 0.84182 1.28088 1.07375 1.06986 0.42115 0.28898 0.31905 1.15917 0.83108 0.81174 0.70979 0.96040 1.04005 1.08260 0.12275 0.21509 0.23138 1.15912 0.83115 0.81489 0.72592 0.94097 1.07951 1.10491 0.11727 0.28315 0.35302 1.17450 0.81410 0.74759 0.48765 0.79943 0.78084 0.93104 0.01786 0.03738 0.25920 1.17433 0.81423 0.73403 0.62947 0.94952 0.81263 0.86906 0.21427 0.08339 0.14597 1.17442 0.81440 0.79225 0.11892 0.85075 0.84404 0.82466 0.05773 0.07675 0.10464 1.17457 0.81360 0.71842 0.94045 0.85667 0.86209 0.81495 0.22569 0.24329 0.21438 1.17449 0.81413 0.74704 0.48038 0.79694 0.88829 0.82923 0.00363 0.19404 0.11246 1.17441 0.81424 0.74974 0.59104 0.71168 0.92487 0.95573 0.03577 0.14128 0.20233 1.17458 0.81359 0.71859 0.94666 0.87943 0.83908 0.81052 0.23233 0.21956 0.22472 0.49228 0.17154 0.50529 0.24026 0.50892 0.28861 0.49130 0.18091 0.51510 0.26754 0.51296 0.24993 0.46729 0.16665 0.48213 0.16706 0.48212 0.16592 0.48207 0.15111 0.3835 4.7865 -2.0223 5.2103 -158.2146 -154.2846 -152.2579 4.1438 -2.7341 -0.6993 -3.2956 0.6345 2.6611 4.1438 -2.7341 -0.6993 -19.1310 77.5343 -49.3198 7.3007 40.8700 -25.1720 -20.6157 17.6042 -3.6708 -9.5382 -9224.6411 -1747.9739 -964.9087 349.0472 93.0418 280.6771 68.0366 114.2253 67.9137 -1818.8916 -1678.3573 -489.0226 -33.0037 -31.6650 80.7552 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 388.80389999999994 AuxInfo=1/0/N:14,18,17,13,15,19,16,4,5,6,1,2,3,12,11,9,8,7,10/E:(8,9,10)(11,12,13)/CRV:5.3,19.1/rA:29ClClClClClClOOOO1NNCCC3CCCCHHHHHHHHHH/rB:;;;;;;;;;;;s7s11;s11;s10s11s12;s1s2s3s13;s8s12;s9s14;s4s5s6s17;s13;s14;s14;s17;s18;s18;s12;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.042677 0.000000 3.030306 3.021229 0.000000 8.673549 7.734227 9.377281 0.000000 9.824339 8.059271 9.665320 3.033441 0.000000 8.222911 7.189164 8.007312 3.049312 3.017621 0.000000 3.071011 4.116114 3.226215 7.253403 8.273841 6.003638 0.000000 7.551746 5.673165 7.933845 3.160986 3.102537 4.124982 6.873928 0.000000 5.867500 6.052542 7.184856 3.472922 5.835989 4.122752 4.529561 4.577917 0.000000 5.247199 3.427320 4.562521 5.319424 5.109518 3.962083 3.933871 3.776360 4.614803 0.000000 3.526002 3.097668 4.139173 5.377732 6.384264 4.736964 2.415882 4.537987 3.184216 2.344164 0.000000 5.781956 4.582705 6.218022 3.221662 4.118109 3.110177 4.568782 2.432658 2.733516 2.345235 2.379000 0.000000 2.884239 2.832303 2.801468 6.708754 7.442913 5.583370 1.450615 5.779679 4.412012 2.735831 1.459914 3.682508 0.000000 3.498252 3.892278 5.074140 5.276216 6.929787 5.328912 2.951732 4.895501 2.425670 3.708492 1.478552 2.857221 2.544304 0.000000 4.788522 3.492832 4.852866 4.573337 5.084044 3.742529 3.520929 3.419913 3.405953 1.268205 1.419522 1.395552 2.437223 2.561965 0.000000 1.921579 1.833594 1.857642 7.887487 8.520510 6.991272 2.483086 6.483901 5.598513 3.595670 2.564296 4.741639 1.575346 3.345550 3.491048 0.000000 7.056984 5.398087 7.191699 2.828693 2.810342 2.821784 5.854700 1.453280 3.855380 2.800393 3.708107 1.445496 4.879668 4.282329 2.444821 5.850552 0.000000 4.610679 5.373065 6.131972 4.887032 6.965940 4.994153 3.348122 5.451374 1.480913 4.556583 2.555232 3.299268 3.485688 1.538791 3.373842 4.588177 4.672725 0.000000 8.240341 6.851354 8.352665 1.898318 1.844534 1.858945 6.626479 2.469094 4.022165 3.947578 4.753419 2.487105 5.899913 5.183371 3.590763 7.081287 1.563183 5.127089 0.000000 3.809878 3.098179 2.785044 6.777029 7.076831 5.225879 2.073324 5.729608 4.942945 2.186374 2.058195 3.748435 1.105067 3.415391 2.395362 2.145178 4.714848 4.236159 5.687779 0.000000 4.046754 3.997331 5.761157 4.898968 6.638816 5.502551 4.007214 4.280572 2.497460 3.952410 2.120013 2.696457 3.371922 1.106094 2.771795 3.936653 3.978237 2.163182 4.975906 4.154458 0.000000 2.597815 3.756323 4.698102 6.349642 8.005454 6.373346 2.806477 5.845829 3.340839 4.406754 2.098929 3.904669 2.607210 1.101938 3.409134 2.991420 5.312202 2.155570 6.275924 3.662229 1.768644 0.000000 7.137677 5.162824 6.821948 3.802926 2.939602 3.020609 5.879353 2.036796 4.704885 2.284668 3.882301 2.076346 4.800860 4.776681 2.473488 5.695736 1.103649 5.321224 2.173574 4.409327 4.602284 5.732206 0.000000 4.753383 5.979517 6.703010 5.562199 7.887114 5.991925 3.946879 6.267437 2.118335 5.595424 3.458425 4.285190 4.258698 2.173913 4.401533 5.150799 5.632639 1.107881 6.058303 5.130427 2.611477 2.351775 6.344063 0.000000 4.717490 5.617040 5.843568 5.329493 7.180987 4.825957 2.764077 6.016641 2.148917 4.532191 2.689618 3.677582 3.253659 2.181514 3.516097 4.547498 5.020629 1.105875 5.351486 3.883576 3.066874 2.653057 5.524274 1.812946 0.000000 5.841675 5.148626 6.670019 2.843960 4.518764 3.258110 4.589402 2.983648 1.731716 3.244398 2.571288 1.044385 3.964419 2.518806 2.112242 5.098595 2.174056 2.563832 2.737908 4.237604 2.338178 3.616937 3.015481 3.479037 3.084817 0.000000 2.417887 4.216534 3.251720 7.860880 9.072400 6.871019 0.995478 7.453845 4.884231 4.708031 2.919287 5.200502 2.022261 3.083864 4.205776 2.489099 6.551181 3.530634 7.384616 2.855826 4.110637 2.578724 6.644337 3.869321 3.084022 5.131044 0.000000 7.659179 6.077328 8.392322 2.732588 3.498487 4.420175 7.084527 0.994240 4.201415 4.431195 4.732235 2.639422 6.091756 4.784438 3.819254 6.813047 2.014456 5.203642 2.706614 6.198918 4.040175 5.733232 2.877405 5.896936 5.896772 2.843077 7.587343 0.000000 6.634728 6.931357 7.838452 3.430537 5.918854 3.978494 4.984975 5.154414 0.986865 5.218643 3.950290 3.381307 5.058648 3.295876 4.094140 6.357359 4.332776 2.064138 4.148631 5.506067 3.476303 4.148507 5.179308 2.538257 2.367865 2.407775 5.382956 4.767847 0.000000 0.4315863 0.1054761 0.0990353 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= 243 243 243 243 243 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 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= 12561 NPrTT= 59076 LenC2= 10050 LenP2D= 29523. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 3.66D-03 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 242 242 242 242 242 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -3441.71398275846 -3440.42394226694 1.290040491523 -3441.93467519043 -1.510732923488 -3441.96841271088 -0.033737520455 -3442.07819247876 -0.109779767876 -3442.09505192366 -0.016859444900 -3442.09765117246 -0.002599248803 -3442.09800602849 -0.000354856032 -3442.09801382265 -0.000007794156 -3442.09837157735 -0.000357754698 -3442.09836686021 0.000004717138 -3442.09837345900 -0.000006598797 -3442.09837338702 0.000000071986 -3442.09837360132 -0.000000214302 -3442.09837361365 -0.000000012325 -3442.09837361377 -0.000000000124 -3442.09837361373 0.000000000041 -3442.09837361370 0.000000000026 -3442.09837361 18 3.432990786076e+03 -1.338352744823e+04 3.895520627437e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 221396 IEndB= 221396 NGot= 402653184 MDV= 402515251 LenX= 402515251 LenY= 402448246 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.50888617e-01 1.88315142e+00 -7.95633627e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 17 17 17 17 17 17 8 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.013618990 0.025565622 -0.048512478 -0.018861524 -0.049192491 -0.009657038 0.043596660 -0.006144322 0.035116805 -0.014181052 0.037004579 -0.040336154 -0.044371756 -0.032569080 0.010423118 0.020115415 0.020479647 0.047656695 0.007645612 0.027397910 0.014633478 -0.010405027 -0.028273974 -0.024744007 -0.019297869 0.000736787 -0.002906810 -0.001450024 -0.045295298 0.044712715 -0.012161557 -0.003634708 -0.002933953 0.008203108 -0.005461226 0.004918601 -0.013850890 -0.009884428 0.000424360 0.007478284 0.000384102 0.001343668 -0.003873878 0.041193876 -0.035199767 -0.021752072 0.012990323 0.024245620 0.014653879 0.009445813 0.004965144 0.009601650 0.009297345 -0.007559227 0.025882957 -0.025368359 -0.004553827 0.001901959 0.000156596 -0.020518267 0.002983722 0.004461711 0.005631441 -0.006690036 -0.003280913 0.000877556 0.000958757 0.019656996 -0.005599207 0.007246814 -0.000516268 0.001517269 0.006376941 -0.001363111 0.000323609 -0.000963411 -0.001331414 0.009519466 0.002796715 -0.001363238 -0.003723266 0.000590996 0.004714647 -0.000495090 -0.005793361 0.000192874 0.000429545 0.049192491 0.019649459 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -3442.15685895648 -3442.15693297668 -0.000074020195 -3442.15692820518 0.000004771498 -3442.15693480529 -0.000006600105 -3442.15704065171 -0.000105846420 -3442.15704082047 -0.000000168762 -3442.15704032896 0.000000491510 -3442.15704196000 -0.000001631041 -3442.15704198725 -0.000000027248 -3442.15704198758 -0.000000000334 -3442.15704198769 -0.000000000113 -3442.15704198780 -0.000000000104 -3442.15704199 12 3.431459295079e+03 -1.318921153677e+04 3.799484714934e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 221396 IEndB= 221396 NGot= 402653184 MDV= 402515251 LenX= 402515251 LenY= 402448246 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.743891 -100.739377 -100.736298 -100.735548 -100.731805 -100.729812 -18.806742 -18.802173 -18.786677 -18.745543 -14.056160 -14.032184 -10.095572 -10.087212 -10.041821 -10.035474 -10.025142 -9.981211 -9.967368 -9.222530 -9.218051 -9.214975 -9.214215 -9.210487 -9.208523 -7.048201 -7.044874 -7.041712 -7.040196 -7.037048 -7.035341 -7.035040 -7.034351 -7.029708 -7.029295 -7.026656 -7.026394 -7.026344 -7.026065 -7.022316 -7.021938 -7.020244 -7.019759 -0.992877 -0.978341 -0.969620 -0.963191 -0.880320 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-0.00782 0.00438 -0.00509 -0.01557 0.00452 0.01442 -0.00544 -0.00034 0.00052 -0.01325 -0.00296 0.00416 0.00303 -0.00203 0.01066 -0.00990 -0.00462 -0.00132 -0.04809 -0.00390 0.00300 -0.02918 0.00961 0.00029 -0.03925 -0.00156 -0.00167 0.00143 -0.00254 -0.00068 0.00071 0.00040 -0.00053 0.00216 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 N 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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74387 1.22396 0.97501 1.01097 1.09099 0.91639 1.79729 1.79420 1.79499 0.22788 0.22822 0.22823 0.85175 0.81132 0.82093 0.86267 0.77553 0.80592 0.74388 1.22394 0.97519 1.01043 1.10151 0.90096 1.80095 1.78926 1.79613 0.22705 0.22835 0.22763 0.90482 0.75224 0.84157 0.87050 0.65477 0.78594 0.74388 1.22395 0.97502 1.01090 1.09747 0.90623 1.79395 1.80077 1.79173 0.22796 0.22725 0.22823 0.81197 0.90103 0.78261 0.76038 0.87700 0.69574 0.74387 1.22397 0.97481 1.01131 1.09012 0.91566 1.80074 1.79151 1.79437 0.22744 0.22859 0.22820 0.89789 0.77585 0.81391 0.91689 0.73522 0.77540 0.74388 1.22396 0.97502 1.01078 1.09825 0.90423 1.79038 1.79329 1.80283 0.22832 0.22804 0.22701 0.76570 0.80340 0.92818 0.69064 0.72545 0.91287 0.74387 1.22396 0.97492 1.01104 1.09574 0.90426 1.80178 1.79917 1.78558 0.22721 0.22759 0.22899 0.91301 0.87801 0.70159 0.90736 0.86879 0.59395 1.13235 0.85943 0.94700 0.91438 1.17597 1.06050 1.20334 0.36209 0.31558 0.42188 1.13239 0.85939 0.95194 0.90719 1.31331 1.13384 0.98452 0.48670 0.36892 0.22908 1.13229 0.85961 0.93579 0.91011 0.98437 1.18958 1.28172 0.25843 0.45046 0.49953 1.13251 0.85920 0.97025 0.86389 1.28945 1.04379 1.05237 0.44570 0.29357 0.34510 1.15916 0.83111 0.81404 0.69745 0.95394 1.06605 1.06883 0.10827 0.23618 0.21715 1.15911 0.83114 0.81813 0.72294 0.93823 1.03555 1.15921 0.09906 0.21672 0.41686 1.17448 0.81409 0.74699 0.50268 0.80968 0.81036 0.90008 -0.00365 0.07465 0.19711 1.17427 0.81423 0.73273 0.63685 0.97171 0.82401 0.85697 0.21415 0.06723 0.13376 1.17447 0.81437 0.79408 0.12536 0.85097 0.83628 0.80816 0.05695 0.07412 0.11636 1.17503 0.81351 0.73108 0.96053 0.80977 0.77368 0.75550 0.19152 0.21705 0.19107 1.17446 0.81412 0.74662 0.48762 0.81202 0.90034 0.81484 -0.00424 0.18203 0.09927 1.17445 0.81424 0.74857 0.60770 0.67968 0.92037 0.97400 0.02999 0.12218 0.20649 1.17500 0.81352 0.72930 0.96119 0.83363 0.75678 0.75550 0.18909 0.19632 0.20622 0.49877 0.16798 0.50773 0.22241 0.51027 0.26123 0.50065 0.17575 0.51416 0.27164 0.50940 0.24456 0.45767 0.14362 0.47772 0.17324 0.48224 0.17112 0.48022 0.14325 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Cl Cl Cl Cl Cl Cl O O O O N N C C C C C C C H H H H H H H H H H 0.039878 0.164848 0.143925 0.054234 0.147774 0.113181 -0.392523 -0.367281 -0.501889 -0.295837 -0.152182 -0.396948 -0.026473 -0.425910 0.348865 -0.618732 -0.027082 -0.277672 -0.616546 0.333244 0.269863 0.228507 0.323595 0.214203 0.246038 0.398710 0.349038 0.346639 0.376533 0.00000 4.34616757e-01 2.44603482e+00 -9.42560000e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1047 6.2172 -2.3957 6.7538 -159.9696 -147.1454 -155.0989 0.8674 -0.5038 -2.2677 -5.8983 6.9259 -1.0276 0.8674 -0.5038 -2.2677 1.0356 118.9176 -64.3650 0.2546 41.2090 -22.0505 -14.6173 17.2390 -15.7539 -4.1611 -10076.7359 -1665.3479 -1138.2080 186.7970 263.9798 68.4316 91.2055 211.1120 100.6474 -1901.9745 -1833.3872 -513.3211 -22.8507 17.9012 17.7932 0 -3442.157042 8.173E-9 4.61E-5 -4.3852401,5.1492462,-0.7640061,0.6449146,-0.3745912,-1.6859519 C01 [X(C7H10Cl6N2O4)] 0.4346168 2.4460348 -0.94256 @ -0.000031508 -0.000012702 0.000054071 0.000005894 -0.000004093 0.000002410 0.000024868 -0.000027303 0.000016955 -0.000057458 0.000100404 -0.000069869 0.000002404 0.000028024 -0.000021796 -0.000021805 -0.000015531 -0.000033995 -0.000009504 -0.000024110 -0.000040293 0.000039008 -0.000022317 0.000012404 -0.000055421 0.000042380 0.000011823 0.000003271 -0.000104411 0.000032964 -0.000037363 0.000060151 -0.000034482 0.000034628 -0.000050693 0.000009026 0.000120331 -0.000053955 0.000038563 0.000009504 -0.000053905 -0.000008161 -0.000044913 0.000122153 -0.000043251 -0.000050400 0.000087080 -0.000087743 -0.000067220 0.000001574 -0.000046499 0.000069438 -0.000016786 0.000037244 0.000099351 -0.000137923 0.000100948 -0.000028141 -0.000021704 0.000004269 0.000009595 0.000026795 0.000006351 0.000012798 -0.000000044 0.000009876 -0.000006401 -0.000022206 -0.000017120 -0.000028843 0.000016666 0.000026069 -0.000018604 -0.000000550 0.000012540 0.000055649 0.000071395 0.000009426 -0.000008793 -0.000020636 0.000013370 -0.000010436 0.000024093 -0.000000944 -0.000009926 0.000008152 0.000005844 388.80389999999994 AuxInfo=1/0/N:14,18,17,13,15,19,16,4,5,6,1,2,3,12,11,9,8,7,10/E:(8,9,10)(11,12,13)/CRV:5.3,19.1/rA:29ClClClClClClOOOO1NNCCC3CCCCHHHHHHHHHH/rB:;;;;;;;;;;;s7s11;s11;s10s11s12;s1s2s3s13;s8s12;s9s14;s4s5s6s17;s13;s14;s14;s17;s18;s18;s12;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000238520 EM64L-G09RevD.01 11-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C7H10Cl6N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 388.80389999999994 0 1 AuxInfo=1/0/N:14,18,17,13,15,19,16,4,5,6,1,2,3,12,11,9,8,7,10/E:(8,9,10)(11,12,13)/CRV:5.3,19.1/rA:29ClClClClClClOOOO1NNCCC3CCCCHHHHHHHHHH/rB:;;;;;;;;;;;s7s11;s11;s10s11s12;s1s2s3s13;s8s12;s9s14;s4s5s6s17;s13;s14;s14;s17;s18;s18;s12;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19877.inp" -scrdir="/scratch/" chk=000238520-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000238520 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 35 35 35 35 35 35 16 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 3 0 0 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000234 0.000072 0.121460 0.030950 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.326411e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2516.1105340308 258 568 258 100 100 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 388.80389999999994 AuxInfo=1/0/N:14,18,17,13,15,19,16,4,5,6,1,2,3,12,11,9,8,7,10/E:(8,9,10)(11,12,13)/CRV:5.3,19.1/rA:29ClClClClClClOOOO1NNCCC3CCCCHHHHHHHHHH/rB:;;;;;;;;;;;s7s11;s11;s10s11s12;s1s2s3s13;s8s12;s9s14;s4s5s6s17;s13;s14;s14;s17;s18;s18;s12;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.042676 0.000000 3.030306 3.021228 0.000000 8.673549 7.734227 9.377281 0.000000 9.824339 8.059272 9.665321 3.033442 0.000000 8.222911 7.189165 8.007312 3.049312 3.017621 0.000000 3.071011 4.116113 3.226215 7.253403 8.273840 6.003638 0.000000 7.551746 5.673165 7.933845 3.160986 3.102537 4.124982 6.873927 0.000000 5.867500 6.052542 7.184856 3.472923 5.835990 4.122752 4.529561 4.577917 0.000000 5.247199 3.427320 4.562522 5.319424 5.109518 3.962083 3.933870 3.776360 4.614803 0.000000 3.526002 3.097668 4.139172 5.377733 6.384264 4.736964 2.415881 4.537987 3.184216 2.344165 0.000000 5.781956 4.582705 6.218022 3.221663 4.118110 3.110177 4.568782 2.432658 2.733516 2.345235 2.379000 0.000000 2.884238 2.832303 2.801468 6.708754 7.442913 5.583370 1.450614 5.779679 4.412012 2.735831 1.459913 3.682508 0.000000 3.498253 3.892278 5.074140 5.276216 6.929787 5.328911 2.951732 4.895500 2.425670 3.708492 1.478552 2.857221 2.544303 0.000000 4.788523 3.492833 4.852866 4.573337 5.084043 3.742528 3.520929 3.419912 3.405953 1.268205 1.419523 1.395551 2.437223 2.561965 0.000000 1.921579 1.833594 1.857642 7.887487 8.520510 6.991272 2.483085 6.483900 5.598512 3.595670 2.564295 4.741639 1.575346 3.345550 3.491048 0.000000 7.056984 5.398087 7.191699 2.828694 2.810343 2.821784 5.854699 1.453279 3.855380 2.800392 3.708107 1.445496 4.879668 4.282329 2.444820 5.850552 0.000000 4.610679 5.373065 6.131972 4.887031 6.965941 4.994153 3.348122 5.451373 1.480913 4.556583 2.555232 3.299268 3.485688 1.538791 3.373842 4.588176 4.672725 0.000000 8.240341 6.851354 8.352666 1.898318 1.844535 1.858945 6.626478 2.469094 4.022165 3.947578 4.753419 2.487106 5.899914 5.183371 3.590762 7.081287 1.563184 5.127089 0.000000 3.809878 3.098179 2.785045 6.777028 7.076831 5.225879 2.073324 5.729607 4.942945 2.186374 2.058194 3.748435 1.105068 3.415391 2.395362 2.145177 4.714848 4.236160 5.687779 0.000000 4.046754 3.997331 5.761157 4.898969 6.638817 5.502552 4.007214 4.280572 2.497460 3.952410 2.120013 2.696457 3.371922 1.106094 2.771795 3.936653 3.978237 2.163182 4.975906 4.154458 0.000000 2.597816 3.756323 4.698102 6.349642 8.005454 6.373346 2.806476 5.845829 3.340839 4.406754 2.098929 3.904669 2.607210 1.101938 3.409135 2.991420 5.312202 2.155570 6.275924 3.662229 1.768644 0.000000 7.137676 5.162825 6.821949 3.802926 2.939602 3.020608 5.879352 2.036796 4.704885 2.284668 3.882302 2.076346 4.800861 4.776681 2.473487 5.695736 1.103649 5.321223 2.173574 4.409326 4.602284 5.732206 0.000000 4.753384 5.979517 6.703010 5.562198 7.887114 5.991925 3.946879 6.267436 2.118335 5.595424 3.458424 4.285189 4.258697 2.173913 4.401532 5.150798 5.632638 1.107880 6.058302 5.130427 2.611476 2.351775 6.344062 0.000000 4.717490 5.617039 5.843568 5.329493 7.180988 4.825958 2.764077 6.016641 2.148917 4.532191 2.689617 3.677582 3.253659 2.181514 3.516097 4.547497 5.020629 1.105875 5.351487 3.883575 3.066874 2.653056 5.524274 1.812946 0.000000 5.841676 5.148626 6.670020 2.843960 4.518765 3.258111 4.589402 2.983648 1.731716 3.244399 2.571289 1.044385 3.964420 2.518806 2.112242 5.098595 2.174057 2.563832 2.737909 4.237604 2.338177 3.616937 3.015481 3.479036 3.084817 0.000000 2.417886 4.216533 3.251720 7.860880 9.072401 6.871020 0.995478 7.453845 4.884231 4.708032 2.919287 5.200502 2.022260 3.083864 4.205776 2.489099 6.551181 3.530635 7.384617 2.855827 4.110637 2.578724 6.644337 3.869321 3.084022 5.131044 0.000000 7.659179 6.077328 8.392322 2.732589 3.498487 4.420175 7.084526 0.994240 4.201415 4.431195 4.732235 2.639422 6.091756 4.784438 3.819254 6.813046 2.014456 5.203642 2.706614 6.198918 4.040175 5.733232 2.877405 5.896935 5.896772 2.843077 7.587343 0.000000 6.634728 6.931356 7.838452 3.430537 5.918854 3.978494 4.984975 5.154413 0.986865 5.218642 3.950290 3.381307 5.058648 3.295876 4.094140 6.357358 4.332776 2.064138 4.148630 5.506067 3.476303 4.148506 5.179308 2.538257 2.367865 2.407774 5.382957 4.767846 0.000000 C7H10Cl6N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 388.80389999999994 AuxInfo=1/0/N:14,18,17,13,15,19,16,4,5,6,1,2,3,12,11,9,8,7,10/E:(8,9,10)(11,12,13)/CRV:5.3,19.1/rA:29ClClClClClClOOOO1NNCCC3CCCCHHHHHHHHHH/rB:;;;;;;;;;;;s7s11;s11;s10s11s12;s1s2s3s13;s8s12;s9s14;s4s5s6s17;s13;s14;s14;s17;s18;s18;s12;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4315864 0.1054761 0.0990353 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= 12561 NPrTT= 59076 LenC2= 10050 LenP2D= 29523. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 3.66D-03 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 242 242 242 242 242 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -3441.76625360597 -3439.45434239583 2.311911210138 -3441.39978975016 -1.945447354323 -3442.08088383767 -0.681094087509 -3442.06156225010 0.019321587565 -3442.10271934293 -0.041157092828 -3442.15592530004 -0.053205957115 -3442.15656186178 -0.000636561737 -3442.15688736564 -0.000325503857 -3442.15692180687 -0.000034441229 -3442.15692540967 -0.000003602800 -3442.15707105857 -0.000145648906 -3442.15707130684 -0.000000248263 -3442.15707129718 0.000000009655 -3442.15707179798 -0.000000500801 -3442.15707186768 -0.000000069702 -3442.15707187017 -0.000000002483 -3442.15707187037 -0.000000000207 -3442.15707187041 -0.000000000033 -3442.15707187 19 3.431459318301e+03 -1.318921161236e+04 3.799484688162e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=567072838. IVT= 221812 IEndB= 221812 NGot= 939524096 MDV= 381138119 LenX= 381138119 LenY= 381071114 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523544 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=566860046. 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.76D-14 1.11D-09 XBig12= 2.41D+02 4.30D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.76D-14 1.11D-09 XBig12= 9.13D+01 1.78D+00. 87 vectors produced by pass 2 Test12= 1.76D-14 1.11D-09 XBig12= 5.83D-01 7.13D-02. 87 vectors produced by pass 3 Test12= 1.76D-14 1.11D-09 XBig12= 1.17D-03 2.77D-03. 80 vectors produced by pass 4 Test12= 1.76D-14 1.11D-09 XBig12= 6.12D-07 5.45D-05. 20 vectors produced by pass 5 Test12= 1.76D-14 1.11D-09 XBig12= 5.66D-11 8.88D-07. 3 vectors produced by pass 6 Test12= 1.76D-14 1.11D-09 XBig12= 1.13D-14 1.86D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 451 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 199.664 10.351 162.995 17.549 -4.113 140.765 288.064 30.120 316.349 48.805 -18.990 276.174 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2425.900S 2018-01-11T11:34:55.000+01:00 -100.74390 -100.73936 -100.73630 -100.73553 -100.73179 -100.72982 -18.80676 -18.80217 -18.78668 -18.74555 -14.05618 -14.03219 -10.09558 -10.08720 -10.04184 -10.03548 -10.02514 -9.98122 -9.96738 -9.22254 -9.21804 -9.21498 -9.21420 -9.21047 -9.20853 -7.04821 -7.04486 -7.04171 -7.04018 -7.03704 -7.03535 -7.03505 -7.03436 -7.02970 -7.02928 -7.02666 -7.02640 -7.02633 -7.02605 -7.02230 -7.02192 -7.02025 -7.01976 -0.99288 -0.97834 -0.96963 -0.96319 -0.88033 -0.86974 -0.86352 -0.84353 -0.78141 -0.77838 -0.77369 -0.77113 -0.72646 -0.69368 -0.66008 -0.61348 -0.58928 -0.56988 -0.54940 -0.53130 -0.50623 -0.49917 -0.49088 -0.47438 -0.46878 -0.45939 -0.44630 -0.43633 -0.43020 -0.42394 -0.40458 -0.39823 -0.38806 -0.38315 -0.37398 -0.36354 -0.33695 -0.33190 -0.32324 -0.32145 -0.32115 -0.31575 -0.31310 -0.30791 -0.30068 -0.29334 -0.29215 -0.29104 -0.28803 -0.28290 -0.28118 -0.27574 -0.26573 -0.26076 -0.24026 -0.23120 -0.22353 -0.11199 -0.10196 -0.07091 -0.05966 -0.05599 -0.05025 -0.01663 0.00279 0.03170 0.04498 0.06949 0.07301 0.08421 0.08759 0.09994 0.11086 0.11674 0.13191 0.13524 0.14298 0.14710 0.15885 0.17285 0.18379 0.19455 0.20452 0.21748 0.23841 0.24286 0.27243 0.27744 0.28982 0.30025 0.30688 0.30898 0.31742 0.32095 0.32461 0.33986 0.34518 0.36228 0.37255 0.38267 0.39005 0.40271 0.42120 0.43318 0.44258 0.45569 0.48142 0.50081 0.53284 0.54272 0.56217 0.57085 0.58592 0.58706 0.59549 0.60168 0.61224 0.61599 0.62214 0.62794 0.64493 0.64633 0.66369 0.67794 0.68296 0.69713 0.70758 0.71524 0.72255 0.72883 0.73608 0.75315 0.76036 0.77385 0.77677 0.79648 0.80599 0.81106 0.82510 0.84034 0.84679 0.85496 0.86649 0.87234 0.89859 0.91832 0.92481 0.93300 0.94907 0.95882 0.96778 0.97987 0.98395 0.99192 1.00007 1.01479 1.03745 1.06696 1.08191 1.11485 1.12460 1.13669 1.20115 1.25324 1.33688 1.37137 1.46197 1.50347 1.64369 1.65676 1.66841 1.70379 5.84052 5.84096 5.84331 5.84944 5.85073 5.85860 5.86790 5.87319 5.88541 5.88758 5.88872 5.89094 5.89211 5.89593 5.89638 5.90256 5.90664 5.90915 8.54238 8.58844 8.70227 8.71272 8.72606 8.73718 22.34454 22.39309 22.40404 22.45531 22.51688 22.54085 22.59259 31.49020 31.51192 41.44320 41.47863 41.48274 41.55278 217.41390 217.46861 217.58256 217.59390 217.61156 217.62334 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Cl Cl Cl Cl Cl Cl O O O O N N C C C C C C C H H H H H H H H H H 0.039839 0.164795 0.143966 0.054179 0.147773 0.113148 -0.392468 -0.367223 -0.501848 -0.295681 -0.151921 -0.396763 -0.026603 -0.426001 0.348291 -0.618667 -0.027169 -0.277750 -0.616429 0.333291 0.269904 0.228510 0.323623 0.214209 0.246070 0.398713 0.349032 0.346639 0.376541 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 Cl Cl Cl Cl Cl Cl O O O O N N C C C C C C C 0.039839 0.164795 0.143966 0.054179 0.147773 0.113148 -0.043436 -0.020584 -0.125307 -0.295681 -0.151921 0.001951 0.306688 0.072413 0.348291 -0.618667 0.296454 0.182529 -0.616429 0.00000 4.10951397e-01 2.61133280e+00 -2.72204402e-01 1.99663548e+02 1.03505706e+01 1.62995096e+02 1.75490238e+01 -4.11315565e+00 1.40764739e+02 -10.7444 -5.6354 0.0034 0.0035 0.0035 5.9007 17.7978 24.8843 35.1009 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.4423 24.8166 34.9977 40.4301 53.4770 67.1633 83.3798 117.4913 124.2290 154.7848 161.5702 167.1082 180.2141 184.4942 206.3534 221.0837 245.6730 250.4350 255.4866 260.1717 265.9331 288.3026 295.1436 302.0886 322.5008 329.9114 344.4341 377.8847 384.9089 399.0690 454.7394 478.6457 496.8720 532.8491 544.3920 592.2690 651.7098 713.2887 731.1910 748.0473 762.3928 776.5904 809.9299 838.5568 889.2262 943.5474 947.3554 971.3277 993.2092 1006.8721 1014.5553 1040.5978 1072.6986 1157.3832 1178.1972 1207.0096 1231.9391 1245.3867 1253.7987 1269.8926 1320.5165 1326.6177 1344.7623 1379.2922 1385.3170 1386.0817 1406.8770 1463.3594 1475.3933 1557.9715 1628.4188 2982.7644 3016.4600 3046.2838 3061.2017 3073.3752 3089.2857 3144.4148 3482.5277 3520.2618 3617.6764 11.8377 15.7213 10.4675 11.7765 5.1666 11.5402 7.7291 9.6924 7.1004 11.6464 7.1093 6.9419 9.0554 16.5511 8.5249 7.3045 5.8521 11.1384 3.6908 10.5712 13.9774 4.8192 4.6717 2.6901 1.3044 1.3532 2.5697 11.1620 7.4873 5.5592 3.1440 7.0380 5.3834 4.6608 4.9896 4.6212 5.4666 7.8983 8.1009 9.3426 8.1667 6.2447 3.7916 2.5257 1.6989 5.9521 3.2649 2.8807 5.0531 6.0339 3.7875 1.8488 3.1978 2.3592 2.4230 1.5377 1.3900 1.3629 1.3917 2.2776 1.2017 1.3329 1.2233 1.3440 1.3789 1.1501 1.2779 1.0987 1.1028 1.8930 3.0197 1.0585 1.0658 1.0848 1.1060 1.0857 1.0982 1.0864 1.0656 1.0654 1.0669 0.0021 0.0057 0.0076 0.0113 0.0087 0.0307 0.0317 0.0788 0.0646 0.1644 0.1093 0.1142 0.1733 0.3319 0.2139 0.2104 0.2081 0.4116 0.1419 0.4216 0.5824 0.2360 0.2398 0.1446 0.0799 0.0868 0.1796 0.9391 0.6536 0.5216 0.3831 0.9500 0.7831 0.7797 0.8712 0.9551 1.3680 2.3676 2.5518 3.0802 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