Gaussian 09 GINC-KIMIK2064 CBGUSER 000260222 EM64L-G09RevD.01 20-Feb-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 299.11119999999994 0 1 AuxInfo=1/0/N:15,16,13,14,11,12,1,2,9,10,5,6,7,8,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14)(15,16)/CRV:11.1,12.1,13.1,14.1/rA:30ClClSSO1O1O1O1NNCCCCCCHHHHHHHHHHHHHH/rB:;;;s3;s3;s4;s4;s3;s4;s9;s10s11;s1s11;s2s12;s3;s4;s11;s12;s9;s10;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15541.inp" -scrdir="/scratch/" chk=000260222.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 000260222 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 35 35 32 32 16 16 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 3 3 3 4 4 4 4 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 15 16 16 16 13 14 5 6 9 15 7 8 10 16 11 19 12 20 12 13 17 14 18 21 22 23 24 25 26 27 28 29 30 1.7866 1.7844 1.4598 1.4442 1.7173 1.7351 1.4504 1.4459 1.7389 1.7213 1.4821 1.0322 1.477 1.026 1.5705 1.5355 1.1279 1.5376 1.1373 1.1088 1.105 1.1031 1.1204 1.1032 1.1019 1.1045 1.1021 1.1009 1.1203 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A51 A52 A53 A54 5 5 5 6 6 9 7 7 7 8 8 10 3 3 11 4 4 12 9 9 9 12 12 13 10 10 10 11 11 14 1 1 1 11 11 21 2 2 2 12 12 23 3 3 3 25 25 26 4 4 4 28 28 29 3 3 3 3 3 3 4 4 4 4 4 4 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 6 9 15 9 15 15 8 10 16 10 16 16 11 19 19 12 20 20 12 13 17 13 17 17 11 14 18 14 18 18 11 21 22 21 22 22 12 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 118.0164 108.5025 108.8777 105.7159 111.0908 103.5926 119.2859 106.3681 110.2228 103.3863 111.6094 104.5372 120.2157 116.1706 112.2153 118.1742 116.7649 113.4789 112.558 108.6446 107.5314 112.2744 107.3299 108.3068 110.5062 111.1123 108.1401 113.2548 105.9929 107.534 109.1074 107.1374 107.6495 111.3437 112.8588 108.521 109.6931 108.2224 107.8837 113.5803 110.0475 107.2291 112.9002 113.4243 113.8121 105.5756 104.6444 105.6635 114.1309 113.7055 114.2112 105.8692 103.9766 103.8534 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 6 15 15 5 5 5 6 6 6 9 9 9 7 7 8 8 16 16 7 7 7 8 8 8 10 10 10 3 3 3 19 19 19 4 4 4 20 20 20 9 9 9 13 13 13 17 17 17 9 9 9 12 12 12 17 17 17 10 10 10 11 11 11 18 18 18 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 10 10 10 10 10 10 11 11 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 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 11 11 11 11 11 11 12 12 12 12 12 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 11 19 11 19 11 19 25 26 27 25 26 27 25 26 27 12 20 12 20 12 20 28 29 30 28 29 30 28 29 30 12 13 17 12 13 17 11 14 18 11 14 18 10 14 18 10 14 18 10 14 18 1 21 22 1 21 22 1 21 22 2 23 24 2 23 24 2 23 24 -30.4627 110.2251 -157.9602 -17.2725 85.1273 -134.1849 -114.9799 5.0646 125.9156 16.6218 136.6664 -102.4827 129.6967 -110.2588 10.5922 -36.1434 104.7836 -162.5824 -21.6554 80.4946 -138.5785 -164.161 -42.5646 76.3927 -29.1993 92.3971 -148.6456 81.8991 -156.5045 -37.5471 64.5408 -170.4761 -53.4603 -77.5661 47.4171 164.4328 -156.8258 76.5708 -41.2262 61.0231 -65.5803 176.6226 47.3817 172.7826 -69.5537 -75.5917 49.8092 167.4729 165.5014 -69.0977 48.566 57.7796 175.8254 -61.8413 -177.0705 -59.0247 63.3085 -58.7391 59.3068 -178.36 176.2605 55.0212 -65.1973 51.1856 -70.0537 169.7278 -65.5753 173.1854 52.9669 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 180 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 30 30 30 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= 9870 NPrTT= 46734 LenC2= 8670 LenP2D= 26296. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 3.70D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00074 0.00154 0.00327 0.00376 0.00574 0.00649 0.00704 0.01426 0.01685 0.02513 0.03355 0.03950 0.04462 0.04767 0.05300 0.05554 0.05605 0.05862 0.06011 0.06281 0.06677 0.06816 0.06942 0.07040 0.07760 0.08632 0.08908 0.09298 0.09703 0.10579 0.11357 0.11465 0.12660 0.12802 0.14983 0.15843 0.15965 0.15989 0.16025 0.16080 0.16086 0.16149 0.16205 0.16375 0.17189 0.17762 0.18247 0.19052 0.19490 0.22249 0.22573 0.23800 0.24737 0.25148 0.26398 0.27083 0.27400 0.28237 0.28935 0.29365 0.30242 0.30826 0.31093 0.31611 0.31947 0.32228 0.32684 0.32890 0.33171 0.33275 0.33345 0.33380 0.33478 0.33521 0.33577 0.34334 0.36635 0.43535 0.44164 0.51865 0.61071 0.87777 0.95061 0.95995 RFO step: Lambda=-3.14593950D-07. 1 2 3 0.00257440 0.00000353 0.00000000 0.00000232 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 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 3.55553 3.57680 3.10182 3.07839 3.51129 3.58193 3.07906 3.06506 3.60652 3.59123 2.80828 1.97785 2.81397 1.96428 2.99381 2.90356 2.08797 2.90551 2.09368 2.07697 2.07959 2.08344 2.07897 2.07608 2.07540 2.07371 2.07406 2.07732 2.07986 2.08514 1.93533 1.89634 1.83496 1.92328 1.76083 2.11580 1.90693 1.88774 1.80731 1.94646 1.76560 2.00421 1.80269 1.90520 1.98619 1.79886 2.00642 1.94036 1.87866 1.91032 1.98923 1.85463 1.88925 1.89547 1.94205 1.87556 2.03226 1.82179 1.88721 1.92036 1.82988 1.84272 1.94290 1.97172 1.94801 1.93612 1.84306 1.84306 1.97552 1.92191 1.93831 1.84422 1.86206 1.84161 1.96735 1.97765 1.95837 1.86551 1.82816 1.86211 1.97470 1.95716 1.96469 -0.31837 1.75406 -2.59504 -0.52260 1.68806 -2.52269 -1.08883 1.00886 3.09487 1.22621 -2.95928 -0.87328 -3.12427 -1.02658 1.05943 -0.47106 1.71335 -2.74824 -0.56383 1.51719 -2.58158 2.99661 -1.18686 0.89975 -0.91794 1.18178 -3.01480 0.99398 3.09370 -1.10288 1.35949 -2.73366 -0.68403 -0.65455 1.53549 -2.69807 -2.56991 1.45424 -0.60868 1.64428 -0.61476 -2.67768 0.68178 2.88968 -1.31492 -1.44515 0.76275 2.84134 2.75897 -1.31631 0.76227 1.18378 -3.07859 -0.87068 -2.93879 -0.91797 1.28994 -0.87948 1.14133 -2.93394 3.07088 1.00278 -1.17840 0.88639 -1.18172 2.92028 -1.15642 3.05866 0.87748 0.00001 -0.00001 0.00001 -0.00006 -0.00013 0.00002 -0.00002 0.00002 -0.00011 0.00013 0.00003 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-0.00003 0.00000 0.00000 -0.00004 -0.00001 -0.00001 0.00002 0.00003 0.00002 -0.00003 -0.00002 -0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00019 0.00026 0.00016 -0.00041 -0.00033 0.00035 -0.00009 0.00024 -0.00029 0.00023 0.00004 -0.00007 0.00013 0.00002 -0.00020 -0.00002 -0.00001 -0.00004 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00004 -0.00004 0.00009 0.00004 0.00022 -0.00025 -0.00013 -0.00005 0.00022 -0.00009 0.00019 -0.00029 -0.00018 0.00030 0.00012 0.00003 0.00016 -0.00003 -0.00002 -0.00006 -0.00009 -0.00007 0.00003 -0.00006 -0.00001 0.00022 -0.00011 -0.00002 -0.00004 -0.00007 0.00012 -0.00007 0.00006 0.00016 0.00001 0.00007 -0.00013 -0.00002 -0.00006 -0.00006 -0.00014 -0.00005 0.00011 0.00006 0.00005 -0.00029 0.00022 -0.00021 -0.00025 0.00023 0.00026 0.00011 -0.00016 -0.00026 0.00020 0.00001 0.00007 -0.00170 -0.00161 -0.00180 -0.00171 -0.00179 -0.00170 -0.00219 -0.00252 -0.00221 -0.00239 -0.00271 -0.00241 -0.00245 -0.00277 -0.00247 0.00014 -0.00003 0.00025 0.00009 -0.00006 -0.00023 -0.00052 -0.00032 -0.00044 -0.00064 -0.00044 -0.00057 -0.00068 -0.00048 -0.00061 -0.00110 -0.00114 -0.00129 -0.00131 -0.00135 -0.00150 0.00001 -0.00010 -0.00011 0.00018 0.00007 0.00006 0.00051 0.00053 0.00062 0.00053 0.00055 0.00065 0.00053 0.00054 0.00064 0.00021 0.00024 0.00003 0.00013 0.00016 -0.00005 0.00033 0.00036 0.00015 -0.00022 -0.00008 -0.00028 -0.00026 -0.00011 -0.00031 -0.00029 -0.00015 -0.00035 0.00002 -0.00006 0.00006 -0.00007 -0.00027 -0.00013 0.00001 0.00002 -0.00024 0.00012 0.00015 -0.00010 -0.00011 -0.00004 -0.00006 -0.00006 -0.00001 0.00003 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00003 0.00001 0.00001 -0.00011 -0.00002 -0.00005 0.00029 0.00004 -0.00016 -0.00003 0.00006 0.00013 -0.00002 -0.00012 -0.00005 0.00016 0.00038 0.00018 0.00002 0.00007 0.00016 0.00007 0.00002 0.00001 -0.00001 -0.00005 -0.00004 0.00014 -0.00007 -0.00001 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-0.00044 -0.00015 0.00000 -0.00033 -0.00010 0.00002 -0.00010 -0.00026 -0.00014 -0.00026 -0.00024 -0.00011 -0.00023 3.55536 3.57700 3.10203 3.07791 3.51069 3.58216 3.07897 3.06532 3.60599 3.59157 2.80847 1.97768 2.81399 1.96426 2.99354 2.90348 2.08795 2.90550 2.09365 2.07699 2.07961 2.08343 2.07896 2.07609 2.07538 2.07369 2.07408 2.07729 2.07997 2.08507 1.93553 1.89604 1.83511 1.92327 1.76090 2.11568 1.90719 1.88758 1.80711 1.94664 1.76567 2.00440 1.80323 1.90536 1.98619 1.79886 2.00649 1.94035 1.87871 1.91027 1.98921 1.85480 1.88910 1.89558 1.94194 1.87548 2.03237 1.82169 1.88725 1.92058 1.82996 1.84276 1.94276 1.97171 1.94785 1.93604 1.84293 1.84311 1.97565 1.92190 1.93834 1.84398 1.86235 1.84155 1.96710 1.97772 1.95856 1.86545 1.82796 1.86193 1.97477 1.95722 1.96494 -0.32100 1.75208 -2.59783 -0.52475 1.68521 -2.52490 -1.08827 1.00917 3.09550 1.22644 -2.95932 -0.87298 -3.12384 -1.02641 1.05993 -0.47094 1.71356 -2.74800 -0.56350 1.51727 -2.58141 2.99720 -1.18632 0.90039 -0.91749 1.18218 -3.01430 0.99431 3.09398 -1.10250 1.35778 -2.73536 -0.68591 -0.65716 1.53289 -2.70085 -2.57023 1.45376 -0.60910 1.64389 -0.61531 -2.67817 0.68270 2.89064 -1.31391 -1.44428 0.76366 2.84230 2.75993 -1.31532 0.76332 1.18351 -3.07871 -0.87114 -2.93904 -0.91807 1.28950 -0.87963 1.14134 -2.93427 3.07078 1.00280 -1.17850 0.88612 -1.18185 2.92003 -1.15666 3.05855 0.87725 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000134 0.000035 0.009026 0.002575 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.301351e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 3 3 3 4 4 4 4 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 15 16 16 16 13 14 5 6 9 15 7 8 10 16 11 19 12 20 12 13 17 14 18 21 22 23 24 25 26 27 28 29 30 1.8815 1.8928 1.6414 1.629 1.8581 1.8955 1.6294 1.622 1.9085 1.9004 1.4861 1.0466 1.4891 1.0395 1.5843 1.5365 1.1049 1.5375 1.1079 1.0991 1.1005 1.1025 1.1001 1.0986 1.0983 1.0974 1.0975 1.0993 1.1006 -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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-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 A51 A52 A53 A54 5 5 5 6 6 9 7 7 7 8 8 10 3 3 11 4 4 12 9 9 9 12 12 13 10 10 10 11 11 14 1 1 1 11 11 21 2 2 2 12 12 23 3 3 3 25 25 26 4 4 4 28 28 29 3 3 3 3 3 3 4 4 4 4 4 4 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 6 9 15 9 15 15 8 10 16 10 16 16 11 19 19 12 20 20 12 13 17 13 17 17 11 14 18 14 18 18 11 21 22 21 22 22 12 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 119.4697 110.8861 108.652 105.1352 110.196 100.8884 121.2262 109.2589 108.1593 103.551 111.5238 101.1615 114.8329 103.2864 109.1598 113.8002 103.0671 114.9593 111.1743 107.6394 109.4533 113.9745 106.2625 108.246 108.6022 111.2712 107.4615 116.4399 104.3806 108.1292 110.0285 104.8442 105.5803 111.3198 112.9715 111.6126 110.9314 105.5993 105.5996 113.1888 110.1176 111.0572 105.6662 106.6883 105.5165 112.7207 113.311 112.2063 106.8858 104.7458 106.6908 113.142 112.137 112.5687 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 6 6 15 15 5 5 5 6 6 6 9 9 9 7 7 8 8 16 16 7 7 7 8 8 8 10 10 10 3 3 3 19 19 19 4 4 4 20 20 20 9 9 9 13 13 13 17 17 17 9 9 9 12 12 12 17 17 17 10 10 10 11 11 11 18 18 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 11 11 11 11 11 11 12 12 12 12 12 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 11 19 11 19 11 19 25 26 27 25 26 27 25 26 27 12 20 12 20 12 20 28 29 30 28 29 30 28 29 30 12 13 17 12 13 17 11 14 18 11 14 18 10 14 18 10 14 18 10 14 18 1 21 22 1 21 22 1 21 22 2 23 24 2 23 24 2 23 -18.2415 100.5004 -148.6848 -29.9429 96.7188 -144.5393 -62.3856 57.8035 177.3229 70.2564 -169.5544 -50.035 -179.0076 -58.8184 60.7009 -26.9897 98.1677 -157.4624 -32.3049 86.9288 -147.9137 171.6932 -68.0018 51.5516 -52.5939 67.711 -172.7356 56.9511 177.256 -63.1905 77.8928 -156.6273 -39.1921 -37.5031 87.9769 -154.588 -147.2447 83.3218 -34.8747 94.2103 -35.2231 -153.4197 39.063 165.5663 -75.3395 -82.8009 43.7023 162.7966 158.0776 -75.4192 43.6751 67.8254 -176.3902 -49.8863 -168.3801 -52.5957 73.9082 -50.3907 65.3937 -168.1024 175.9485 57.455 -67.5176 50.7861 -67.7074 167.32 -66.2581 175.2484 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 299.11119999999994 AuxInfo=1/0/N:15,16,13,14,11,12,1,2,9,10,5,6,7,8,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14)(15,16)/CRV:11.1,12.1,13.1,14.1/rA:30ClClSSO1O1O1O1NNCCCCCCHHHHHHHHHHHHHH/rB:;;;s3;s3;s4;s4;s3;s4;s9;s10s11;s1s11;s2s12;s3;s4;s11;s12;s9;s10;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.667611 0.000000 4.500417 5.252860 0.000000 6.507224 5.009309 4.625549 0.000000 5.334910 4.727999 1.459812 3.903430 0.000000 5.264492 6.575444 1.444154 5.010224 2.489411 0.000000 7.017230 4.459673 5.402675 1.450358 4.427198 6.053977 0.000000 7.084247 6.128394 5.564801 1.445936 5.085387 5.668264 2.499192 0.000000 3.003936 4.498480 1.717310 4.345139 2.582894 2.525523 5.135139 5.113595 0.000000 4.775932 4.058921 3.672811 1.738901 3.362566 4.250103 2.559055 2.505738 2.877447 0.000000 2.710270 3.078529 2.776292 4.095257 3.010729 3.875723 4.519057 5.003534 1.482147 2.504597 0.000000 4.151674 2.719830 3.339304 2.762366 2.908634 4.366253 2.966384 3.853247 2.539474 1.477009 1.570450 0.000000 1.786567 3.463439 4.077733 4.890587 4.517872 4.958637 5.309214 5.496695 2.451468 3.175353 1.535504 2.579178 0.000000 4.666766 1.784440 4.799423 3.393956 4.251016 5.895356 2.986723 4.389997 3.904685 2.486297 2.595600 1.537564 3.006478 0.000000 4.537543 5.611257 1.735130 6.209235 2.603997 2.626721 6.793019 7.232829 2.713008 5.146784 3.515740 4.446724 4.665784 5.688530 0.000000 7.052062 5.794410 3.982129 1.721284 3.102948 4.150177 2.606200 2.624259 4.355229 2.736641 4.534224 3.461532 5.673638 4.480260 5.581931 0.000000 2.871243 2.694326 2.945155 4.864128 3.069126 4.263451 5.066319 5.929080 2.115705 3.439849 1.127949 2.189493 2.172115 2.896079 3.151818 5.143779 0.000000 4.876300 2.941053 3.006046 2.838917 2.134448 4.132760 2.895558 4.168491 2.835012 2.126231 2.178032 1.137257 3.511020 2.170499 4.064396 3.035206 2.392484 0.000000 3.185723 5.140766 2.361820 4.232249 3.257129 2.627539 5.229374 4.718000 1.032201 2.758746 2.102155 2.923125 2.594927 4.265391 3.540991 4.361131 2.990629 3.418190 0.000000 4.519366 4.401486 4.289005 2.383985 4.235487 4.747039 3.199477 2.617699 3.158868 1.026014 2.764379 2.107557 2.910602 2.789016 5.708343 3.582905 3.819125 3.016807 2.785005 0.000000 2.364056 2.854686 4.939713 5.214426 5.159145 5.942944 5.353243 5.858279 3.428424 3.621282 2.196959 2.838407 1.108824 2.659415 5.429321 6.187233 2.518700 3.785034 3.657548 3.345233 0.000000 2.368528 4.244334 4.444719 4.640157 4.933287 5.061603 5.241454 4.963753 2.757914 2.950169 2.212917 2.893626 1.104993 3.371434 5.301366 5.564239 3.121107 3.941344 2.468587 2.364892 1.796915 0.000000 4.518707 2.373210 5.458575 3.790344 5.112974 6.446854 3.499960 4.469637 4.284177 2.761859 2.977067 2.222143 2.818209 1.103100 6.374207 5.122639 3.451517 3.124812 4.448962 2.647705 2.278012 2.958700 0.000000 5.775541 2.380644 5.380497 3.079078 4.575116 6.418808 2.233168 4.119943 4.723847 2.794639 3.555059 2.191005 4.090787 1.120411 6.376823 4.231786 3.833448 2.456788 5.050283 3.227716 3.753414 4.339903 1.790055 0.000000 5.321777 6.711348 2.391092 6.990589 3.328439 2.725506 7.668471 7.943635 3.546894 6.019021 4.539849 5.459454 5.620131 6.756706 1.103161 6.180752 4.240926 5.048344 4.210453 6.566876 6.443446 6.176313 7.432128 7.416958 0.000000 5.082910 5.331953 2.396900 6.431187 2.673324 3.474386 6.799341 7.600278 3.408414 5.494459 3.844836 4.587633 5.095549 5.661770 1.101939 5.776162 3.219457 4.014072 4.347752 6.161947 5.686054 5.859420 6.466821 6.264003 1.756143 0.000000 3.720903 5.482971 2.403796 6.666311 3.406930 3.274036 7.232305 7.630749 2.678038 5.375523 3.349169 4.585978 4.202669 5.702827 1.104541 6.282386 2.903645 4.434130 3.490108 5.779553 4.947836 4.913969 6.255704 6.536456 1.747309 1.758268 0.000000 7.253358 6.646568 4.019983 2.393448 3.459565 3.795391 3.555783 2.787790 4.461077 3.189226 4.948282 4.121298 6.011786 5.291641 5.691768 1.102115 5.652753 3.821432 4.280796 3.864965 6.668829 5.777085 5.829199 5.167380 6.141530 6.052267 6.408271 0.000000 8.066700 6.358321 4.821343 2.387187 3.758854 4.988179 2.819762 3.194892 5.366185 3.704546 5.475884 4.301528 6.660812 5.131343 6.315061 1.100950 5.975494 3.721552 5.439369 4.556124 7.094574 6.595993 5.836899 4.679560 6.866985 6.377140 7.099335 1.757932 0.000000 6.554147 5.331008 3.096223 2.408233 2.041299 3.470446 3.071712 3.543838 3.748186 2.828398 3.989667 3.111599 5.318755 4.287325 4.585827 1.120314 4.423355 2.424757 3.981835 3.791428 5.869142 5.405008 5.079405 4.190658 5.195434 4.701713 5.350806 1.751055 1.748669 0.000000 0.3704936 0.2764498 0.2055775 -18.77139 -18.75846 -18.75533 -14.03723 -14.03287 -9.98660 -9.98088 -9.97329 -9.95943 -9.95416 -9.93158 -9.18917 -9.18593 -7.96080 -7.94507 -7.01503 -7.01114 -7.00098 -7.00051 -6.99791 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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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74382 1.22405 0.97392 1.01163 1.08423 0.91853 1.78383 1.80299 1.80162 0.22876 0.22737 0.22750 0.68431 0.92605 0.90809 0.54537 0.95103 0.93587 0.74381 1.22407 0.97367 1.01204 1.08030 0.92214 1.79594 1.79815 1.79472 0.22773 0.22769 0.22795 0.83809 0.86486 0.82160 0.80212 0.86917 0.78105 0.74090 1.22760 0.97431 1.00751 1.16713 0.33600 1.80043 1.79873 1.79987 0.20796 0.20849 0.20775 0.75815 0.73164 0.74951 0.38418 0.36315 0.27803 0.74091 1.22759 0.97440 1.00740 1.16923 0.33306 1.79832 1.80002 1.80078 0.20889 0.20818 0.20725 0.72421 0.75291 0.76088 0.41983 0.40757 0.21357 1.13248 0.85915 0.94774 1.02621 1.11513 1.21348 1.09682 0.37330 0.47405 0.36768 1.13254 0.85904 0.95873 1.01919 1.25400 1.05149 1.10755 0.47614 0.33481 0.37323 1.13251 0.85909 0.95438 1.02039 1.16712 1.16740 1.08317 0.42257 0.41235 0.34507 1.13253 0.85905 0.95790 1.01741 1.14382 1.24688 1.02270 0.39596 0.47811 0.32085 1.15930 0.83099 0.81440 0.83983 1.21008 0.92093 0.94339 0.49927 0.19055 0.24535 1.15931 0.83100 0.81124 0.85108 1.03089 1.07557 0.96262 0.34501 0.38931 0.24751 1.17441 0.81407 0.72569 0.57320 0.87915 0.79311 0.89680 0.10837 -0.04920 0.11620 1.17439 0.81409 0.72476 0.57533 0.83058 0.87577 0.86976 -0.00399 0.04206 0.09142 1.17432 0.81408 0.72248 0.80696 0.77465 0.94017 0.92740 0.08627 0.23616 0.22178 1.17436 0.81403 0.72521 0.82559 0.89583 0.86796 0.86993 0.19014 0.15089 0.20780 1.17405 0.81429 0.73024 0.78139 0.85976 0.98524 0.96446 0.10947 0.23267 0.18136 1.17401 0.81426 0.72468 0.81024 0.98447 0.86065 0.97412 0.20276 0.11139 0.20383 0.50216 0.22189 0.49447 0.18779 0.47975 0.16675 0.48678 0.18574 0.50525 0.18071 0.51069 0.23914 0.51154 0.23493 0.49463 0.15107 0.49499 0.19591 0.49585 0.21256 0.49336 0.19771 0.49413 0.21164 0.49588 0.20993 0.47812 0.17125 4.4592 -0.3353 0.5073 4.5005 -133.9401 -130.3950 -131.9713 3.1425 5.9524 10.6046 -1.8380 1.7072 0.1308 3.1425 5.9524 10.6046 88.2690 74.3116 41.6771 -60.4077 43.4504 67.7655 -6.0747 18.9872 24.2365 -13.2542 -3519.2590 -2706.8392 -1036.2672 308.8067 178.3376 115.4196 74.9221 161.2822 20.2194 -1003.4325 -826.4525 -659.5408 60.7998 94.4194 80.7255 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 0 299.11119999999994 AuxInfo=1/0/N:15,16,13,14,11,12,1,2,9,10,5,6,7,8,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14)(15,16)/CRV:11.1,12.1,13.1,14.1/rA:30ClClSSO1O1O1O1NNCCCCCCHHHHHHHHHHHHHH/rB:;;;s3;s3;s4;s4;s3;s4;s9;s10s11;s1s11;s2s12;s3;s4;s11;s12;s9;s10;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.691239 0.000000 4.565618 5.473694 0.000000 6.828569 5.204671 4.638738 0.000000 5.298411 4.774649 1.641412 4.348488 0.000000 5.720509 6.845102 1.629015 4.710206 2.824683 0.000000 7.391067 4.642254 5.362649 1.629367 4.580257 5.753233 0.000000 7.666453 6.415543 5.830882 1.621961 5.821855 5.603608 2.832968 0.000000 3.188097 4.688607 1.858096 4.275989 2.884684 2.772513 5.154111 5.241620 0.000000 4.981979 4.186770 3.774505 1.908489 3.878124 4.208950 2.889379 2.779156 2.759437 0.000000 2.807329 3.238505 2.824938 4.166143 3.106598 4.045883 4.658164 5.266983 1.486078 2.496464 0.000000 4.267514 2.832993 3.469731 2.855418 3.222304 4.447143 3.125793 4.081673 2.533590 1.489089 1.584254 0.000000 1.881504 3.525831 4.121248 5.135837 4.613352 5.210156 5.676142 5.936499 2.439894 3.266169 1.536498 2.617033 0.000000 4.783392 1.892760 4.934487 3.529288 4.467774 5.981480 3.252837 4.580393 3.922025 2.498514 2.653866 1.537527 3.072819 0.000000 4.312076 6.235598 1.895476 6.488484 2.877002 2.894565 7.116675 7.665330 2.894120 5.408539 3.733365 4.857020 4.663317 6.157306 0.000000 7.172821 6.151376 3.761893 1.900395 3.524419 3.423214 2.862937 2.916165 4.134047 2.942444 4.530660 3.652257 5.795342 4.783129 5.642139 0.000000 2.871514 2.922892 2.854098 4.838279 2.794862 4.350568 5.057342 6.112147 2.126717 3.391889 1.104906 2.170498 2.155163 2.988750 3.398329 5.032262 0.000000 4.907822 3.046439 3.125088 2.802674 2.414011 4.153478 2.795407 4.300724 2.839201 2.105939 2.146912 1.107926 3.488617 2.156755 4.602061 3.189790 2.309556 0.000000 3.920863 5.133975 2.332775 3.638383 3.340898 2.665481 4.776747 4.390545 1.046633 2.199146 2.079623 2.571240 2.878741 3.992422 3.691361 3.557984 2.958521 2.973382 0.000000 5.151243 4.442399 4.689851 2.370617 4.890396 5.060395 3.319811 2.679726 3.415745 1.039451 3.044698 2.145726 3.347486 2.629187 6.225132 3.742631 4.023553 2.982411 2.794356 0.000000 2.409900 2.854804 4.968920 5.440869 5.177860 6.150542 5.718100 6.250694 3.412214 3.673027 2.190156 2.828196 1.099086 2.694290 5.510979 6.344998 2.542132 3.721204 3.820618 3.618379 0.000000 2.421436 4.371620 4.494632 5.057288 5.204176 5.283010 5.840286 5.571489 2.649849 3.155198 2.211713 3.019865 1.100474 3.527634 5.173411 5.802757 3.090868 4.006572 2.728405 2.988925 1.819349 0.000000 4.658462 2.433181 5.577753 4.017589 5.358098 6.546142 3.955513 4.733550 4.259988 2.783709 3.019152 2.216861 2.893162 1.102507 6.726125 5.450485 3.540854 3.102936 4.242549 2.501100 2.341505 3.124747 0.000000 5.872017 2.431621 5.488611 3.205372 4.802139 6.413027 2.498803 4.258409 4.707501 2.815845 3.579111 2.176669 4.148431 1.100144 6.869940 4.618784 3.867238 2.428190 4.653395 2.944584 3.782296 4.521742 1.815885 0.000000 5.365857 6.923806 2.434013 7.008389 3.065148 3.154542 7.554355 8.241526 3.843881 6.161758 4.656573 5.613013 5.699547 6.915418 1.098616 5.929568 4.230337 5.177565 4.552557 7.049786 6.502919 6.234408 7.583182 7.528869 0.000000 3.688766 5.571782 2.448385 6.708959 3.044101 3.781324 7.166670 7.959705 3.001901 5.478844 3.420444 4.666961 4.219501 5.779757 1.098256 6.114305 2.836077 4.468280 3.972572 6.246143 4.932452 4.911832 6.331758 6.562860 1.828980 0.000000 4.196622 6.875199 2.431031 6.880250 3.766654 2.991502 7.701626 7.882759 3.001798 5.679811 4.074285 5.322918 4.747007 6.657283 1.097360 6.061588 3.957871 5.249537 3.686998 6.392133 5.702701 5.072625 7.084942 7.438208 1.834477 1.822456 0.000000 6.947714 6.658393 3.539523 2.455156 3.788700 2.826574 3.762221 3.061784 3.823855 3.027377 4.534492 3.946938 5.687220 5.231868 5.370555 1.097545 5.160188 3.691270 3.096936 3.749549 6.384624 5.547015 5.761905 5.247208 5.712069 5.968598 5.603522 0.000000 8.265014 6.945336 4.723382 2.425562 4.337903 4.247783 3.085358 3.145177 5.228258 3.887538 5.593388 4.608632 6.859202 5.585359 6.565474 1.099271 6.048315 4.074997 4.642981 4.587040 7.358020 6.856258 6.270313 5.244328 6.736252 7.074216 7.012455 1.833395 0.000000 6.753641 5.612284 3.083698 2.454446 2.521172 3.087125 2.983358 3.801172 3.769207 3.086054 4.087150 3.331464 5.506091 4.524194 4.907400 1.100617 4.372236 2.605192 3.466478 4.047804 6.039071 5.712819 5.342797 4.431528 5.119755 5.318282 5.482752 1.823828 1.829872 0.000000 0.3510574 0.2607173 0.1882245 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 212 212 212 212 212 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 9870 NPrTT= 46734 LenC2= 8560 LenP2D= 25729. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 3.66D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 211 211 211 211 211 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -2361.25319241406 -2361.21984902458 0.033343389485 -2361.81497116141 -0.595122136830 -2361.90562212332 -0.090650961918 -2362.06714173853 -0.161519615208 -2362.07383174688 -0.006690008351 -2362.07587827984 -0.002046532961 -2362.07636471556 -0.000486435719 -2362.07637659905 -0.000011883487 -2362.07637767098 -0.000001071933 -2362.07646861751 -0.000090946525 -2362.07646928937 -0.000000671861 -2362.07646900522 0.000000284154 -2362.07646963090 -0.000000625682 -2362.07646965419 -0.000000023294 -2362.07646965520 -0.000000001008 -2362.07646965559 -0.000000000392 -2362.07646965558 0.000000000010 -2362.07646965563 -0.000000000046 -2362.07646966 19 2.357401113701e+03 -9.389438369874e+03 2.769600289203e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063475. IVT= 166450 IEndB= 166450 NGot= 402653184 MDV= 106986530 LenX= 106986530 LenY= 106937689 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.75438023e+00 -1.31921243e-01 1.99576860e-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 30 17 17 16 16 8 8 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.032792919 -0.010590729 -0.012576514 0.020947975 -0.023920606 0.028298526 0.051589951 -0.106283150 -0.018034960 0.112464631 0.024503598 -0.005592412 -0.108612017 0.011450745 0.133300117 0.013744354 0.144114788 -0.121802865 -0.075059085 -0.083955284 0.146053165 -0.101345959 0.028749924 -0.154758166 -0.011050355 -0.042965408 -0.023309618 0.044693099 -0.022413219 -0.003844224 0.006856688 0.005988333 0.011501538 -0.002688627 0.010887804 0.013087959 -0.024776744 -0.000207327 0.009408979 -0.033922464 0.015169321 -0.012598802 0.078620468 -0.021426760 0.033677973 0.046865956 0.074010368 0.034497479 -0.008481429 0.001105405 -0.010090835 -0.002344366 -0.011082583 -0.015499178 0.003828136 0.010850963 0.005917811 -0.010339119 0.006670136 -0.003183160 0.001906246 0.006459423 -0.000502957 0.000468522 0.001744976 0.000478187 0.001950877 0.000646515 -0.001854639 0.011364174 -0.000902119 -0.006466927 -0.008720206 0.005425197 -0.004349810 -0.009564348 0.001193385 -0.000972194 -0.008761572 0.000884764 -0.005016152 -0.004010357 -0.008598982 -0.006946745 -0.010319594 -0.007992630 -0.002246776 -0.008097754 -0.009516848 -0.006574800 0.154758166 0.046143059 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2362.23709027465 -2362.23713216874 -0.000041894092 -2362.23712955933 0.000002609407 -2362.23713268879 -0.000003129453 -2362.23708252608 0.000050162707 -2362.23708179894 0.000000727143 -2362.23708231682 -0.000000517879 -2362.23708285047 -0.000000533657 -2362.23708302634 -0.000000175872 -2362.23708303799 -0.000000011650 -2362.23708303849 -0.000000000493 -2362.23708303858 -0.000000000095 -2362.23708303869 -0.000000000103 -2362.23708303861 0.000000000080 -2362.23708304 14 2.354640880020e+03 -9.226378408499e+03 2.690350190668e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063475. IVT= 166450 IEndB= 166450 NGot= 402653184 MDV= 106986530 LenX= 106986530 LenY= 106937689 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.709350 -100.705254 -88.325931 -88.322121 -18.789699 -18.789195 -18.788682 -18.788103 -14.066923 -14.057399 -9.990093 -9.988907 -9.982772 -9.980784 -9.972826 -9.962965 -9.187930 -9.183853 -7.917232 -7.913418 -7.013692 -7.009907 -7.000113 -6.999847 -6.996058 -6.995439 -5.936863 -5.935698 -5.934311 -5.933166 -5.931815 -5.930460 -1.000532 -0.998638 -0.903771 -0.902208 -0.888555 -0.851795 -0.793404 -0.784658 -0.743499 -0.735172 -0.706466 -0.666853 -0.621204 -0.607779 -0.605896 -0.564690 -0.510823 -0.499883 -0.479905 -0.463950 -0.456021 -0.450122 -0.446806 -0.442063 -0.435777 -0.435177 -0.423059 -0.410064 -0.408616 -0.401008 -0.397219 -0.389502 -0.384040 -0.359900 -0.357940 -0.298520 -0.291294 -0.279127 -0.275937 -0.274708 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-0.33501 -0.48754 0.14565 0.04191 -0.56635 -0.35639 0.09550 0.11266 0.08971 -0.34595 0.49584 -1.34256 -0.29196 -1.15133 -1.57445 0.69029 0.20712 -0.84291 0.32872 0.61430 0.40772 0.39926 0.05099 0.29370 -0.00764 -0.10897 -0.07060 -0.07966 -0.19842 0.04183 -0.01960 0.00057 0.00557 -0.01281 0.00095 -0.00964 0.00959 -0.07218 -0.00575 -0.01221 0.00463 0.00214 -0.20614 -0.03167 -0.01837 -0.00817 0.00825 0.00313 -0.01033 0.00881 0.00622 -0.02132 -0.00112 -0.01344 -0.00140 -0.00266 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74383 1.22403 0.97411 1.01197 1.08501 0.92383 1.78196 1.80250 1.80283 0.22933 0.22768 0.22771 0.65489 0.91652 0.91997 0.55988 0.96635 0.97909 0.74384 1.22403 0.97413 1.01208 1.08404 0.92791 1.79726 1.79693 1.79302 0.22799 0.22809 0.22844 0.85040 0.84561 0.79562 0.85968 0.87139 0.77927 0.74106 1.22734 0.97785 1.00549 1.15546 0.54692 1.79810 1.79626 1.79599 0.20957 0.20928 0.20879 0.70756 0.68901 0.69157 0.50716 0.40032 0.33412 0.74107 1.22733 0.97793 1.00551 1.15804 0.54427 1.79616 1.79770 1.79640 0.20968 0.20985 0.20806 0.68326 0.70029 0.70365 0.44862 0.50626 0.26895 1.13286 0.85895 0.97532 1.02405 1.16863 1.20275 0.89023 0.47632 0.49622 0.32609 1.13287 0.85891 0.97852 1.02367 1.23076 0.93186 1.09644 0.51148 0.34521 0.44151 1.13287 0.85891 0.97932 1.02133 1.16743 1.18173 0.90888 0.46744 0.47649 0.33162 1.13289 0.85888 0.98186 1.02045 1.08730 1.22608 0.94190 0.42002 0.51020 0.35514 1.15977 0.83042 0.85765 0.90253 1.13357 0.86350 0.92679 0.40298 0.16760 0.26808 1.15974 0.83057 0.84672 0.90111 0.96679 0.99943 0.95850 0.35450 0.32866 0.25251 1.17440 0.81406 0.73087 0.57992 0.87118 0.79337 0.91382 0.10873 -0.05637 0.14260 1.17439 0.81406 0.73051 0.57442 0.83490 0.87661 0.86895 0.01292 0.09640 0.09721 1.17443 0.81405 0.72771 0.81172 0.71006 0.92963 0.95328 0.09897 0.18894 0.22816 1.17447 0.81403 0.72979 0.81689 0.89479 0.85017 0.84060 0.21572 0.14072 0.18316 1.17432 0.81422 0.74098 0.78731 0.72584 0.97665 0.98447 0.08710 0.20416 0.20715 1.17432 0.81419 0.74036 0.80728 0.92030 0.78068 0.98430 0.16959 0.12669 0.20708 0.50745 0.18653 0.50395 0.16627 0.47545 0.17789 0.48668 0.19572 0.50832 0.19002 0.50889 0.22687 0.51015 0.23675 0.50246 0.16475 0.50028 0.21270 0.49989 0.21735 0.49896 0.20890 0.49712 0.20633 0.50053 0.20772 0.49408 0.19986 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 30 Cl Cl S S O O O O N N C C C C C C H H H H H H H H H H H H H H -0.031485 -0.039725 0.998155 1.016982 -0.551410 -0.551229 -0.526027 -0.534709 -0.512902 -0.598539 -0.072579 -0.080377 -0.636953 -0.660332 -0.702212 -0.724795 0.306026 0.329782 0.346663 0.317597 0.301658 0.264240 0.253091 0.332790 0.287027 0.282761 0.292141 0.296547 0.291746 0.306068 0.00000 1.37265657e+00 -1.54245340e-01 -4.90406065e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4889 -0.3921 -1.2465 3.7256 -133.6781 -130.2788 -137.2027 7.0252 5.0786 8.0086 0.0418 3.4411 -3.4828 7.0252 5.0786 8.0086 98.2851 82.7656 -5.2041 -59.6325 49.1844 40.4726 -4.0669 16.6427 2.8579 -17.5325 -3804.1745 -3046.4529 -977.9512 423.6722 109.2088 150.7551 129.2447 93.6960 59.6775 -1086.8736 -868.8221 -679.5926 55.6929 72.7556 98.2853 0 -2362.237083 5.86E-9 4.67E-5 0.0310438,2.558343,-2.5893868,5.2230408,3.7758508,5.954202 C01 [X(C6H14Cl2N2O4S2)] 1.3726566 -0.1542453 -0.4904061 @ 0.000011611 -0.000004431 -0.000008243 0.000004117 0.000006086 -0.000013507 -0.000061355 -0.000013064 -0.000124772 0.000002911 -0.000212674 0.000012264 -0.000046779 -0.000004588 -0.000010156 0.000015858 -0.000036748 0.000049153 -0.000010671 0.000011371 -0.000026364 -0.000013306 0.000006651 -0.000017619 -0.000034648 0.000217384 0.000020920 -0.000042987 0.000030030 0.000035698 -0.000044201 -0.000081157 0.000038987 0.000057938 0.000050674 -0.000056020 0.000012457 0.000050111 0.000045166 -0.000024688 -0.000023461 0.000032560 0.000001832 -0.000047897 0.000005009 0.000087790 0.000122721 0.000059012 0.000001563 0.000000928 -0.000013518 0.000008968 0.000000336 -0.000013712 0.000045736 -0.000086147 0.000032582 0.000001551 0.000014225 -0.000002187 0.000006416 -0.000003634 -0.000004335 0.000005368 -0.000011320 -0.000002009 0.000005784 -0.000002129 0.000003684 0.000009296 0.000005424 -0.000011733 0.000002922 0.000005516 0.000003631 0.000006788 0.000021412 0.000002386 -0.000003147 0.000025572 0.000010148 -0.000010827 -0.000010594 -0.000009000 -0.000015396 -0.000016844 -0.000032731 0.000019097 -0.000013752 -0.000005297 299.11119999999994 AuxInfo=1/0/N:15,16,13,14,11,12,1,2,9,10,5,6,7,8,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14)(15,16)/CRV:11.1,12.1,13.1,14.1/rA:30ClClSSO1O1O1O1NNCCCCCCHHHHHHHHHHHHHH/rB:;;;s3;s3;s4;s4;s3;s4;s9;s10s11;s1s11;s2s12;s3;s4;s11;s12;s9;s10;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000260222 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C6H14Cl2N2O4S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 299.11119999999994 0 1 AuxInfo=1/0/N:15,16,13,14,11,12,1,2,9,10,5,6,7,8,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14)(15,16)/CRV:11.1,12.1,13.1,14.1/rA:30ClClSSO1O1O1O1NNCCCCCCHHHHHHHHHHHHHH/rB:;;;s3;s3;s4;s4;s3;s4;s9;s10s11;s1s11;s2s12;s3;s4;s11;s12;s9;s10;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16765.inp" -scrdir="/scratch/" chk=000260222-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000260222 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 35 35 32 32 16 16 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000258 0.000093 0.103982 0.031060 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.581395e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1819.1501574576 220 488 220 81 81 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 30 30 30 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 0 299.11119999999994 AuxInfo=1/0/N:15,16,13,14,11,12,1,2,9,10,5,6,7,8,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14)(15,16)/CRV:11.1,12.1,13.1,14.1/rA:30ClClSSO1O1O1O1NNCCCCCCHHHHHHHHHHHHHH/rB:;;;s3;s3;s4;s4;s3;s4;s9;s10s11;s1s11;s2s12;s3;s4;s11;s12;s9;s10;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.691238 0.000000 4.565618 5.473694 0.000000 6.828569 5.204671 4.638739 0.000000 5.298411 4.774649 1.641413 4.348488 0.000000 5.720509 6.845103 1.629016 4.710206 2.824683 0.000000 7.391068 4.642254 5.362649 1.629367 4.580257 5.753233 0.000000 7.666453 6.415544 5.830882 1.621961 5.821855 5.603609 2.832969 0.000000 3.188097 4.688607 1.858096 4.275989 2.884684 2.772513 5.154111 5.241620 0.000000 4.981980 4.186771 3.774505 1.908489 3.878123 4.208950 2.889379 2.779156 2.759438 0.000000 2.807330 3.238504 2.824938 4.166142 3.106598 4.045884 4.658163 5.266983 1.486078 2.496464 0.000000 4.267514 2.832993 3.469732 2.855418 3.222305 4.447144 3.125793 4.081673 2.533591 1.489089 1.584254 0.000000 1.881504 3.525830 4.121249 5.135837 4.613353 5.210157 5.676142 5.936499 2.439895 3.266170 1.536498 2.617033 0.000000 4.783392 1.892760 4.934487 3.529288 4.467774 5.981480 3.252837 4.580393 3.922025 2.498514 2.653866 1.537527 3.072819 0.000000 4.312077 6.235597 1.895476 6.488483 2.877003 2.894565 7.116675 7.665330 2.894120 5.408540 3.733365 4.857020 4.663317 6.157307 0.000000 7.172822 6.151376 3.761893 1.900395 3.524418 3.423214 2.862938 2.916166 4.134047 2.942444 4.530660 3.652258 5.795342 4.783129 5.642138 0.000000 2.871514 2.922892 2.854099 4.838279 2.794862 4.350569 5.057342 6.112147 2.126717 3.391889 1.104906 2.170499 2.155162 2.988750 3.398329 5.032262 0.000000 4.907822 3.046439 3.125088 2.802674 2.414010 4.153478 2.795408 4.300724 2.839200 2.105938 2.146911 1.107926 3.488616 2.156755 4.602061 3.189790 2.309555 0.000000 3.920863 5.133975 2.332775 3.638382 3.340898 2.665482 4.776747 4.390546 1.046634 2.199146 2.079623 2.571240 2.878741 3.992422 3.691361 3.557984 2.958521 2.973381 0.000000 5.151243 4.442399 4.689852 2.370616 4.890396 5.060396 3.319811 2.679726 3.415746 1.039452 3.044698 2.145725 3.347486 2.629186 6.225132 3.742631 4.023552 2.982411 2.794356 0.000000 2.409901 2.854804 4.968920 5.440868 5.177860 6.150543 5.718100 6.250694 3.412214 3.673027 2.190156 2.828195 1.099086 2.694289 5.510980 6.344998 2.542132 3.721204 3.820618 3.618379 0.000000 2.421436 4.371620 4.494632 5.057288 5.204177 5.283011 5.840286 5.571489 2.649850 3.155199 2.211713 3.019865 1.100474 3.527634 5.173412 5.802758 3.090868 4.006572 2.728405 2.988925 1.819349 0.000000 4.658462 2.433181 5.577754 4.017589 5.358099 6.546143 3.955513 4.733550 4.259989 2.783710 3.019152 2.216861 2.893163 1.102507 6.726125 5.450486 3.540853 3.102936 4.242550 2.501100 2.341505 3.124748 0.000000 5.872017 2.431621 5.488611 3.205372 4.802139 6.413028 2.498803 4.258410 4.707502 2.815845 3.579111 2.176669 4.148431 1.100144 6.869940 4.618785 3.867237 2.428190 4.653395 2.944583 3.782296 4.521742 1.815885 0.000000 5.365857 6.923806 2.434013 7.008389 3.065149 3.154542 7.554355 8.241527 3.843881 6.161758 4.656573 5.613013 5.699547 6.915419 1.098616 5.929568 4.230337 5.177564 4.552558 7.049786 6.502919 6.234408 7.583182 7.528869 0.000000 3.688766 5.571782 2.448385 6.708959 3.044101 3.781324 7.166670 7.959706 3.001900 5.478844 3.420444 4.666962 4.219501 5.779758 1.098256 6.114304 2.836078 4.468279 3.972572 6.246143 4.932452 4.911832 6.331758 6.562860 1.828979 0.000000 4.196622 6.875199 2.431030 6.880251 3.766655 2.991502 7.701626 7.882760 3.001798 5.679811 4.074285 5.322919 4.747007 6.657284 1.097361 6.061588 3.957871 5.249537 3.686999 6.392133 5.702701 5.072625 7.084942 7.438208 1.834477 1.822456 0.000000 6.947714 6.658393 3.539523 2.455156 3.788700 2.826574 3.762221 3.061784 3.823855 3.027376 4.534492 3.946938 5.687220 5.231868 5.370555 1.097545 5.160188 3.691270 3.096936 3.749549 6.384624 5.547015 5.761905 5.247209 5.712069 5.968597 5.603522 0.000000 8.265014 6.945336 4.723382 2.425563 4.337903 4.247783 3.085359 3.145178 5.228258 3.887537 5.593388 4.608633 6.859202 5.585359 6.565474 1.099271 6.048315 4.074997 4.642981 4.587041 7.358020 6.856258 6.270313 5.244329 6.736252 7.074215 7.012455 1.833395 0.000000 6.753641 5.612284 3.083697 2.454446 2.521171 3.087125 2.983358 3.801172 3.769207 3.086053 4.087149 3.331464 5.506091 4.524194 4.907399 1.100617 4.372236 2.605192 3.466478 4.047804 6.039071 5.712819 5.342798 4.431528 5.119755 5.318281 5.482752 1.823828 1.829872 0.000000 C6H14Cl2N2O4S2 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 0 299.11119999999994 AuxInfo=1/0/N:15,16,13,14,11,12,1,2,9,10,5,6,7,8,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14)(15,16)/CRV:11.1,12.1,13.1,14.1/rA:30ClClSSO1O1O1O1NNCCCCCCHHHHHHHHHHHHHH/rB:;;;s3;s3;s4;s4;s3;s4;s9;s10s11;s1s11;s2s12;s3;s4;s11;s12;s9;s10;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3510574 0.2607173 0.1882245 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= 9870 NPrTT= 46734 LenC2= 8560 LenP2D= 25729. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 3.66D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 211 211 211 211 211 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -2361.31005646760 -2360.61120936413 0.698847103473 -2361.18112763725 -0.569918273116 -2360.69168445938 0.489443177865 -2362.13302118857 -1.441336729183 -2361.90891487734 0.224106311224 -2362.18558416017 -0.276669282831 -2362.22871217231 -0.043128012137 -2362.23502653782 -0.006314365506 -2362.23671053268 -0.001683994864 -2362.23678704351 -0.000076510832 -2362.23689898023 -0.000111936722 -2362.23690521053 -0.000006230297 -2362.23716377820 -0.000258567667 -2362.23716409000 -0.000000311806 -2362.23716392128 0.000000168721 -2362.23716418551 -0.000000264234 -2362.23716422286 -0.000000037348 -2362.23716422567 -0.000000002810 -2362.23716422601 -0.000000000342 -2362.23716422618 -0.000000000161 -2362.23716422622 -0.000000000045 -2362.23716422619 0.000000000027 -2362.23716423 23 2.354640452537e+03 -9.226377627536e+03 2.690349853315e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063835. IVT= 166810 IEndB= 166810 NGot= 402653184 MDV= 106986170 LenX= 106986170 LenY= 106937329 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300906092. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.21D-14 1.08D-09 XBig12= 3.33D+02 5.59D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.21D-14 1.08D-09 XBig12= 2.43D+02 3.13D+00. 90 vectors produced by pass 2 Test12= 1.21D-14 1.08D-09 XBig12= 9.46D-01 1.20D-01. 90 vectors produced by pass 3 Test12= 1.21D-14 1.08D-09 XBig12= 7.19D-04 2.18D-03. 75 vectors produced by pass 4 Test12= 1.21D-14 1.08D-09 XBig12= 8.09D-08 3.02D-05. 10 vectors produced by pass 5 Test12= 1.21D-14 1.08D-09 XBig12= 6.02D-12 2.25D-07. 3 vectors produced by pass 6 Test12= 1.21D-14 1.08D-09 XBig12= 1.43D-15 5.49D-09. InvSVY: IOpt=1 It= 1 EMax= 8.11D-15 Solved reduced A of dimension 448 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 192.831 -4.347 163.960 8.766 -3.136 136.226 353.628 -15.382 302.959 14.176 -43.491 358.025 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1945.400S 2018-02-20T00:44:27.000+01:00 -100.70933 -100.70527 -88.32595 -88.32213 -18.78973 -18.78921 -18.78868 -18.78811 -14.06693 -14.05741 -9.99009 -9.98890 -9.98277 -9.98078 -9.97282 -9.96296 -9.18791 -9.18387 -7.91724 -7.91342 -7.01368 -7.00992 -7.00009 -6.99983 -6.99607 -6.99545 -5.93687 -5.93571 -5.93432 -5.93317 -5.93182 -5.93047 -1.00054 -0.99864 -0.90377 -0.90222 -0.88855 -0.85180 -0.79340 -0.78466 -0.74350 -0.73517 -0.70646 -0.66685 -0.62121 -0.60778 -0.60590 -0.56469 -0.51083 -0.49989 -0.47991 -0.46395 -0.45603 -0.45012 -0.44681 -0.44206 -0.43577 -0.43518 -0.42306 -0.41006 -0.40862 -0.40101 -0.39722 -0.38950 -0.38403 -0.35990 -0.35794 -0.29852 -0.29130 -0.27913 -0.27594 -0.27471 -0.27195 -0.26997 -0.26725 -0.26481 -0.26422 -0.26127 -0.25824 -0.25308 -0.24670 -0.11729 -0.10704 -0.07012 -0.06136 -0.05594 -0.04872 -0.03361 -0.02616 -0.01617 -0.00263 0.03784 0.05380 0.06788 0.07500 0.08453 0.09281 0.09896 0.11258 0.11553 0.12545 0.13103 0.13358 0.13940 0.14695 0.14969 0.15550 0.17228 0.18749 0.20352 0.21322 0.22049 0.22793 0.22951 0.23478 0.24255 0.25674 0.27965 0.29488 0.30988 0.33614 0.36015 0.37532 0.38293 0.39854 0.40651 0.41930 0.43595 0.44099 0.45269 0.46577 0.48360 0.51599 0.52817 0.53704 0.55054 0.58169 0.58271 0.59994 0.61517 0.61540 0.63241 0.64536 0.66416 0.67574 0.68545 0.69487 0.69977 0.71098 0.71460 0.72951 0.73587 0.74610 0.75118 0.76374 0.79601 0.80268 0.80853 0.82025 0.83438 0.84514 0.87812 0.89697 0.90298 0.92278 0.94705 0.95707 0.97386 0.99470 1.02302 1.04248 1.05529 1.07098 1.08639 1.10334 1.10708 1.12187 1.14136 1.17955 1.19952 1.22206 1.29676 1.32227 1.34242 1.37033 1.41728 1.54812 1.56446 5.02080 5.02862 5.04454 5.06294 5.07225 5.12484 5.88329 5.89363 5.89647 5.90108 5.90764 5.92709 7.25528 7.26881 8.65566 8.67340 22.41918 22.48640 22.50066 22.53822 22.59095 22.60785 31.41844 31.44828 41.37944 41.38958 41.41637 41.42149 191.47959 191.49258 217.52737 217.55201 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 30 Cl Cl S S O O O O N N C C C C C C H H H H H H H H H H H H H H -0.031410 -0.039757 0.997773 1.016859 -0.551300 -0.551116 -0.525956 -0.534732 -0.512815 -0.598520 -0.072561 -0.080360 -0.636979 -0.660289 -0.702191 -0.724752 0.305970 0.329834 0.346671 0.317602 0.301666 0.264238 0.253089 0.332753 0.287014 0.282765 0.292141 0.296542 0.291732 0.306089 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 Cl Cl S S O O O O N N C C C C C C -0.031410 -0.039757 0.997773 1.016859 -0.551300 -0.551116 -0.525956 -0.534732 -0.166145 -0.280917 0.233410 0.249474 -0.071076 -0.074447 0.159729 0.169611 0.00000 1.34494058e+00 4.38173926e-01 -3.84485521e-01 1.92830978e+02 -4.34742630e+00 1.63959876e+02 8.76628229e+00 -3.13605658e+00 1.36225510e+02 -9.6859 -0.0020 -0.0019 0.0004 5.5172 9.6037 31.3279 32.7697 49.7094 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.7900 32.4888 49.6403 55.5318 61.0209 75.6572 79.0073 121.6796 134.5235 142.8165 153.5876 165.3547 173.4322 188.2965 189.7906 209.2067 236.3106 242.3331 258.4064 286.0232 299.9744 319.2504 333.3615 346.5302 349.6872 395.5022 410.8821 447.6685 495.8690 527.5096 568.2877 585.9883 596.6892 681.9495 716.7252 790.7645 793.4824 797.0967 825.2608 868.4528 881.4123 902.1945 906.5489 951.5766 994.6130 999.5694 1018.3688 1023.1036 1030.0680 1045.4236 1080.8581 1097.0031 1161.0529 1183.0896 1249.0140 1263.4744 1280.7045 1294.8557 1304.7630 1318.5414 1327.7300 1333.3975 1390.2145 1395.4722 1412.5166 1413.7338 1416.0602 1429.3143 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