Gaussian 09 GINC-KIMIK2030 CBGUSER 000245023 EM64L-G09RevD.01 23-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 302.8661609999999 0 1 AuxInfo=1/0/N:12,13,15,9,10,14,11,2,3,4,1,8,7,6,5/E:(1,2)(4,5)(8,9)/CRV:13.1,15.4/rA:29ClClClClP4OO1NCCCCCCCHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s8;s8;s1s5;s2s9;s3s10;s6;s4s14;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29758.inp" -scrdir="/scratch/" chk=000245023.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000245023 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 31 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 1 0 0 2 0 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 (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 5 5 5 6 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 15 11 12 13 15 6 7 8 11 14 9 10 12 16 17 13 18 19 20 21 22 23 24 25 15 26 27 28 29 1.7695 1.7919 1.788 1.7874 1.6825 1.4811 1.7289 1.8969 1.445 1.4882 1.4836 1.5332 1.1159 1.1169 1.5349 1.1204 1.1178 1.1081 1.1136 1.1059 1.107 1.1052 1.1099 1.5221 1.1118 1.1125 1.1074 1.1106 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 7 8 5 5 5 9 8 8 8 12 12 16 8 8 8 13 13 18 1 1 1 5 5 20 2 2 2 9 9 22 3 3 3 10 10 24 6 6 6 15 15 26 4 4 4 14 14 28 5 5 5 5 5 5 6 8 8 8 9 9 9 9 9 9 10 10 10 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 7 8 11 8 11 11 14 9 10 10 12 16 17 16 17 17 13 18 19 18 19 19 5 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 15 26 27 26 27 27 14 28 29 28 29 29 112.8062 102.1828 99.0692 116.9254 117.7837 105.5705 116.1749 117.1799 116.6108 116.2954 107.4097 111.6127 112.8023 109.861 110.2253 104.9399 114.2834 108.8226 108.0325 109.6516 110.2847 105.3706 115.3378 108.4306 108.0057 109.7027 108.1132 106.9231 107.8005 108.2473 108.1195 112.1787 112.6261 107.7163 108.2171 107.7629 107.276 112.8043 112.1322 108.4145 107.0942 103.3777 112.9547 110.8773 113.5147 108.5704 111.0377 107.3512 107.7831 111.6514 110.6786 108.1766 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 11 6 6 7 7 11 11 6 6 6 7 7 7 8 8 8 5 5 5 5 5 5 10 10 10 5 5 5 9 9 9 8 8 8 16 16 16 17 17 17 8 8 8 18 18 18 19 19 19 6 6 6 26 26 26 27 27 27 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 6 6 6 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 14 14 14 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 14 14 14 9 10 9 10 9 10 1 20 21 1 20 21 1 20 21 15 26 27 12 16 17 12 16 17 13 18 19 13 18 19 2 22 23 2 22 23 2 22 23 3 24 25 3 24 25 3 24 25 4 28 29 4 28 29 4 28 29 -27.0481 -153.442 98.3453 -35.7016 108.8114 -159.3716 -14.8585 67.4519 -148.0351 156.2859 33.5257 -82.7345 -81.859 155.3808 39.1206 50.8404 -71.9198 171.8199 -115.5476 127.2989 10.1547 -113.074 126.4481 8.5844 102.3013 -18.1766 -136.0403 -66.828 56.0994 170.0201 78.0009 -159.0717 -45.1511 -179.9124 -60.8325 60.8984 -58.332 60.7479 -177.5213 56.8319 175.9118 -62.3573 -163.3039 -44.1744 78.5729 74.2193 -166.6512 -43.9039 -41.3785 77.751 -159.5017 96.2281 -144.0057 -23.4371 -151.663 -31.8969 88.6718 -29.1376 90.6286 -148.8028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 174 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= 9591 NPrTT= 44308 LenC2= 8171 LenP2D= 24336. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 4.17D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00172 0.00309 0.00327 0.00349 0.00511 0.00547 0.00644 0.00680 0.00967 0.01529 0.04297 0.04836 0.05183 0.05359 0.05395 0.05410 0.05545 0.05592 0.05765 0.05774 0.05798 0.05825 0.06061 0.06302 0.06613 0.09032 0.09295 0.09523 0.11292 0.11436 0.12682 0.12709 0.13832 0.15355 0.15544 0.15898 0.15990 0.16031 0.16053 0.16130 0.16155 0.16315 0.19457 0.20142 0.20978 0.21450 0.22260 0.22359 0.22533 0.23076 0.24223 0.25066 0.25453 0.26578 0.27074 0.27479 0.27900 0.28549 0.28952 0.29174 0.31039 0.31573 0.31847 0.31977 0.32152 0.32368 0.32454 0.32522 0.32597 0.32748 0.32761 0.32809 0.32920 0.33040 0.33113 0.33152 0.34093 0.35835 0.37109 0.42015 0.68745 RFO step: Lambda=-1.25943287D-07. 1 2 3 0.00189967 0.00000241 0.00000000 0.00000146 0.00000022 0.00000022 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 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 3.52359 3.57296 3.57064 3.57294 3.34382 3.01498 3.28437 3.55071 2.78877 2.79540 2.80169 2.90803 2.09098 2.08763 2.90690 2.08461 2.08797 2.07651 2.07665 2.07841 2.07678 2.07993 2.07811 2.87447 2.09339 2.09245 2.08131 2.07752 2.00808 1.81403 1.67727 1.96847 2.06107 1.90094 2.06718 2.12525 2.07015 2.07801 1.93870 1.91324 1.91989 1.90919 1.92487 1.85612 1.93930 1.91533 1.89456 1.90815 1.92295 1.88266 1.95082 1.88924 1.89274 1.91546 1.88052 1.93543 1.89598 1.84605 1.85547 1.96514 1.96997 1.92339 1.90400 1.84554 1.84986 1.96727 1.94725 1.94281 1.92071 1.86509 1.92726 1.89451 1.94886 1.90513 1.94293 1.84291 1.84172 1.94048 1.95313 1.93733 -0.08107 -2.24199 2.09951 -0.75505 2.23529 -2.94149 0.04885 1.01791 -2.27494 2.89809 0.80185 -1.30728 -1.24409 2.94285 0.83372 1.03028 -1.06596 3.10810 -2.09110 2.13830 0.06827 -1.83570 2.33554 0.30048 1.45780 -0.65414 -2.68920 -1.49799 0.61442 2.66804 1.49652 -2.67425 -0.62063 -3.09835 -1.05971 1.13166 -0.98403 1.05462 -3.03721 1.05153 3.09018 -1.00164 -3.00783 -0.96339 1.23750 1.15872 -3.08003 -0.87913 -0.90740 1.13704 -2.94525 1.22519 -3.00845 -0.83105 -3.02253 -0.97297 1.20442 -0.92157 1.12799 -2.97780 0.00009 -0.00002 0.00000 -0.00002 -0.00004 0.00011 0.00001 0.00002 -0.00003 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00004 -0.00001 -0.00006 -0.00004 0.00000 0.00007 0.00007 -0.00001 -0.00001 0.00002 0.00003 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00003 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00004 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00002 0.00000 -0.00002 -0.00002 0.00002 0.00000 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00003 0.00001 -0.00005 0.00002 0.00003 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00022 -0.00009 -0.00004 -0.00003 -0.00007 -0.00005 0.00002 0.00001 -0.00012 -0.00010 -0.00001 0.00007 0.00001 0.00002 0.00006 -0.00002 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00008 -0.00002 0.00001 0.00000 0.00001 0.00005 0.00005 -0.00032 -0.00005 0.00016 0.00007 0.00018 0.00002 0.00004 0.00001 0.00016 -0.00001 0.00004 -0.00009 -0.00006 -0.00005 -0.00001 -0.00005 0.00002 0.00005 -0.00006 0.00006 0.00010 -0.00005 -0.00014 0.00012 -0.00010 0.00007 -0.00003 0.00008 0.00004 -0.00007 0.00002 -0.00003 0.00010 0.00000 -0.00006 -0.00011 0.00007 0.00001 0.00005 0.00011 -0.00003 -0.00006 -0.00011 0.00005 0.00006 0.00002 0.00006 -0.00008 -0.00004 -0.00002 -0.00104 -0.00105 -0.00103 -0.00135 -0.00076 -0.00141 -0.00083 -0.00165 -0.00107 0.00110 0.00102 0.00093 0.00101 0.00093 0.00084 0.00115 0.00107 0.00098 -0.00100 -0.00101 -0.00113 0.00116 0.00118 0.00122 0.00057 0.00058 0.00063 -0.00080 -0.00079 -0.00073 -0.00023 -0.00022 -0.00016 -0.00009 -0.00005 -0.00013 -0.00006 -0.00002 -0.00010 -0.00020 -0.00017 -0.00025 0.00046 0.00046 0.00044 0.00051 0.00050 0.00048 0.00044 0.00043 0.00041 0.00055 0.00057 0.00047 0.00067 0.00069 0.00059 0.00063 0.00065 0.00054 0.00025 -0.00001 0.00005 -0.00004 -0.00003 0.00012 0.00001 0.00009 -0.00002 0.00000 -0.00005 0.00005 0.00000 -0.00002 0.00000 0.00000 0.00002 -0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00019 -0.00031 0.00003 -0.00009 -0.00010 0.00029 0.00024 0.00007 -0.00008 0.00008 0.00010 -0.00010 0.00004 -0.00017 0.00008 0.00005 -0.00027 -0.00012 0.00019 0.00002 0.00010 0.00009 -0.00001 -0.00013 -0.00009 -0.00008 0.00016 0.00016 0.00000 -0.00004 -0.00003 -0.00002 0.00011 -0.00003 0.00002 0.00003 -0.00001 -0.00009 0.00007 -0.00001 -0.00006 0.00011 0.00011 -0.00005 -0.00003 -0.00008 -0.00004 0.00004 -0.00002 0.00003 -0.00006 0.00004 -0.00100 -0.00077 -0.00101 0.00055 0.00110 0.00059 0.00114 0.00055 0.00111 -0.00110 -0.00086 -0.00111 -0.00089 -0.00066 -0.00091 -0.00083 -0.00060 -0.00085 -0.00022 -0.00019 -0.00022 -0.00024 -0.00003 -0.00005 -0.00079 -0.00057 -0.00059 -0.00059 -0.00081 -0.00066 -0.00004 -0.00027 -0.00012 -0.00004 -0.00011 -0.00007 -0.00022 -0.00029 -0.00025 -0.00022 -0.00028 -0.00024 -0.00028 -0.00028 -0.00031 0.00003 0.00003 0.00000 -0.00015 -0.00016 -0.00019 0.00022 0.00027 0.00031 0.00030 0.00035 0.00039 0.00014 0.00020 0.00023 0.00047 -0.00010 0.00001 -0.00007 -0.00009 0.00007 0.00003 0.00010 -0.00014 -0.00010 -0.00006 0.00012 0.00000 0.00000 0.00006 -0.00002 0.00004 -0.00005 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00008 -0.00003 0.00001 -0.00001 0.00002 0.00023 -0.00026 -0.00029 -0.00014 0.00005 0.00036 0.00042 0.00009 -0.00004 0.00009 0.00025 -0.00011 0.00008 -0.00025 0.00002 0.00000 -0.00029 -0.00017 0.00020 0.00007 0.00004 0.00015 0.00008 -0.00018 -0.00022 0.00003 0.00006 0.00023 -0.00003 0.00004 0.00001 -0.00010 0.00014 -0.00006 0.00012 0.00003 -0.00008 -0.00020 0.00014 0.00000 -0.00001 0.00022 0.00008 -0.00011 -0.00014 -0.00003 0.00002 0.00007 0.00004 -0.00004 -0.00010 0.00003 -0.00204 -0.00182 -0.00205 -0.00080 0.00034 -0.00083 0.00032 -0.00111 0.00004 0.00001 0.00016 -0.00018 0.00011 0.00027 -0.00007 0.00032 0.00047 0.00014 -0.00122 -0.00120 -0.00135 0.00092 0.00115 0.00118 -0.00022 0.00001 0.00004 -0.00139 -0.00160 -0.00140 -0.00027 -0.00048 -0.00028 -0.00013 -0.00016 -0.00020 -0.00028 -0.00031 -0.00035 -0.00042 -0.00045 -0.00049 0.00019 0.00018 0.00013 0.00054 0.00053 0.00048 0.00028 0.00027 0.00022 0.00078 0.00085 0.00078 0.00097 0.00104 0.00097 0.00077 0.00085 0.00078 3.52406 3.57286 3.57065 3.57288 3.34373 3.01505 3.28440 3.55080 2.78863 2.79529 2.80163 2.90815 2.09098 2.08763 2.90696 2.08459 2.08801 2.07646 2.07665 2.07841 2.07677 2.07991 2.07809 2.87455 2.09337 2.09247 2.08130 2.07754 2.00831 1.81377 1.67699 1.96833 2.06112 1.90130 2.06760 2.12535 2.07011 2.07810 1.93895 1.91313 1.91997 1.90893 1.92490 1.85612 1.93901 1.91516 1.89476 1.90822 1.92299 1.88282 1.95090 1.88906 1.89252 1.91549 1.88059 1.93566 1.89596 1.84608 1.85547 1.96505 1.97011 1.92333 1.90412 1.84557 1.84979 1.96708 1.94739 1.94281 1.92070 1.86531 1.92734 1.89440 1.94872 1.90510 1.94296 1.84298 1.84175 1.94044 1.95303 1.93736 -0.08311 -2.24381 2.09746 -0.75585 2.23564 -2.94232 0.04917 1.01680 -2.27490 2.89810 0.80201 -1.30746 -1.24398 2.94311 0.83365 1.03060 -1.06549 3.10823 -2.09232 2.13709 0.06693 -1.83478 2.33669 0.30166 1.45758 -0.65413 -2.68916 -1.49938 0.61283 2.66665 1.49625 -2.67473 -0.62091 -3.09849 -1.05987 1.13145 -0.98431 1.05431 -3.03756 1.05111 3.08973 -1.00213 -3.00764 -0.96322 1.23763 1.15926 -3.07950 -0.87865 -0.90712 1.13731 -2.94503 1.22596 -3.00760 -0.83027 -3.02156 -0.97193 1.20540 -0.92079 1.12883 -2.97703 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000106 0.000020 0.009595 0.001899 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.982664e-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 5 5 5 6 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 15 11 12 13 15 6 7 8 11 14 9 10 12 16 17 13 18 19 20 21 22 23 24 25 15 26 27 28 29 1.8646 1.8907 1.8895 1.8907 1.7695 1.5955 1.738 1.879 1.4758 1.4793 1.4826 1.5389 1.1065 1.1047 1.5383 1.1031 1.1049 1.0988 1.0989 1.0998 1.099 1.1007 1.0997 1.5211 1.1078 1.1073 1.1014 1.0994 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 6 6 7 7 8 5 5 5 9 8 8 8 12 12 16 8 8 8 13 13 18 1 1 1 5 5 20 2 2 2 9 9 22 3 3 3 10 10 24 6 6 6 15 15 26 4 4 4 14 14 28 5 5 5 5 5 5 6 8 8 8 9 9 9 9 9 9 10 10 10 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 7 8 11 8 11 11 14 9 10 10 12 16 17 16 17 17 13 18 19 18 19 19 5 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 15 26 27 26 27 27 14 28 29 28 29 29 115.0544 103.9362 96.1006 112.785 118.0905 108.916 118.4406 121.768 118.6107 119.0612 111.0792 109.6206 110.0018 109.3884 110.287 106.3478 111.1134 109.7405 108.55 109.3288 110.1768 107.8687 111.7735 108.2454 108.4462 109.7476 107.746 110.8919 108.6319 105.7706 106.3105 112.5945 112.8712 110.2021 109.0909 105.7417 105.9894 112.7165 111.5694 111.3147 110.0487 106.8618 110.4237 108.5474 111.6615 109.156 111.322 105.5911 105.5227 111.1816 111.9059 111.0007 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 8 11 6 6 7 7 11 11 6 6 6 7 7 7 8 8 8 5 5 5 5 5 5 10 10 10 5 5 5 9 9 9 8 8 8 16 16 16 17 17 17 8 8 8 18 18 18 19 19 19 6 6 6 26 26 26 27 27 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 6 6 6 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 14 14 14 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 14 14 14 9 10 9 10 9 10 1 20 21 1 20 21 1 20 21 15 26 27 12 16 17 12 16 17 13 18 19 13 18 19 2 22 23 2 22 23 2 22 23 3 24 25 3 24 25 3 24 25 4 28 29 4 28 29 4 28 -4.6452 -128.4567 120.2933 -43.2612 128.0728 -168.5351 2.7989 58.3217 -130.3443 166.0484 45.9426 -74.9015 -71.2814 168.6128 47.7687 59.0308 -61.0751 178.0808 -119.8114 122.5153 3.9118 -105.178 133.8168 17.2165 83.5258 -37.4794 -154.0797 -85.8287 35.2039 152.8674 85.7442 -153.2232 -35.5597 -177.5227 -60.7167 64.8392 -56.3809 60.425 -174.019 60.2483 177.0542 -57.3898 -172.336 -55.1984 70.9037 66.3898 -176.4726 -50.3706 -51.9903 65.1473 -168.7506 70.198 -172.3712 -47.6156 -173.1781 -55.7473 69.0083 -52.8019 64.6289 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.8661609999999 AuxInfo=1/0/N:12,13,15,9,10,14,11,2,3,4,1,8,7,6,5/E:(1,2)(4,5)(8,9)/CRV:13.1,15.4/rA:29ClClClClP4OO1NCCCCCCCHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s8;s8;s1s5;s2s9;s3s10;s6;s4s14;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.135989 0.000000 7.198934 6.773389 0.000000 5.164348 7.701743 8.624850 0.000000 3.098710 5.180332 5.022096 4.021542 0.000000 4.325080 5.186668 5.474932 3.448264 1.682529 0.000000 3.855792 6.569643 4.910005 4.283316 1.481142 2.637539 0.000000 3.419180 4.019347 4.052773 5.611148 1.728949 2.654798 2.739030 0.000000 4.007918 2.691022 4.661041 5.998966 2.748575 2.925728 4.031369 1.488203 0.000000 4.524013 4.909208 2.696062 6.709746 2.736496 3.664141 3.083278 1.483632 2.524312 0.000000 1.769481 5.058966 6.747664 3.591084 1.896867 2.726748 2.900194 2.889292 3.427892 4.199579 0.000000 3.687909 1.791936 5.648993 6.801611 3.709333 4.179529 5.003542 2.435347 1.533219 3.394186 3.733647 0.000000 5.784846 5.731522 1.787959 6.877180 3.315596 3.692862 3.395765 2.535800 3.264570 1.534941 5.092230 4.490949 0.000000 5.278800 6.574870 6.202053 2.732162 2.657749 1.444950 2.960982 3.958083 4.357213 4.753708 3.571293 5.620498 4.492582 0.000000 5.581396 6.898344 7.644901 1.787365 3.637625 2.386972 4.139536 4.975025 5.119271 6.010081 3.818380 6.179352 5.904115 1.522097 0.000000 5.084954 2.860873 4.113430 6.801202 3.545205 3.502837 4.656655 2.164117 1.115917 2.599795 4.495843 2.181418 2.967187 4.838735 5.711432 0.000000 4.191951 2.853002 5.398101 5.285565 2.764514 2.362053 4.165151 2.179586 1.116906 3.383578 3.231844 2.186842 3.850171 3.748250 4.279837 1.770705 0.000000 4.390815 5.753468 3.021151 6.854947 2.923634 4.193934 2.824182 2.128185 3.438021 1.120429 4.294479 4.095799 2.183606 5.127131 6.404802 3.679647 4.263251 0.000000 4.944880 4.552468 2.732908 7.659369 3.679232 4.544587 4.159419 2.115965 2.665396 1.117776 4.893335 3.165900 2.189772 5.738402 6.925910 2.507244 3.709566 1.780086 0.000000 2.366169 4.452191 7.165347 3.606405 2.498654 2.718192 3.749356 3.203354 3.239989 4.654791 1.108099 3.460887 5.473618 3.654702 3.609986 4.303407 2.766392 4.975605 5.239089 0.000000 2.364210 6.107546 7.467830 2.827460 2.480275 3.118918 3.048077 3.835732 4.464184 5.037101 1.113634 4.842953 5.792022 3.519954 3.536800 5.496417 4.159058 5.005437 5.834326 1.785072 0.000000 4.031632 2.382224 5.344572 7.657978 4.225220 4.949546 5.324502 2.718150 2.203145 3.240735 4.403853 1.105876 4.480114 6.380935 7.086027 2.554959 3.122305 3.826865 2.702467 4.336923 5.510769 0.000000 2.782057 2.381211 6.396614 6.339483 3.585136 4.219906 4.890450 2.725811 2.209520 3.898567 3.076888 1.106951 5.116050 5.599375 5.990340 3.123372 2.578514 4.385537 3.847433 2.795450 4.154256 1.786988 0.000000 6.119180 5.307817 2.371483 6.782656 3.534744 3.425102 3.920177 2.740998 2.976223 2.211896 5.238121 4.352985 1.105190 4.255232 5.576007 2.449617 3.366029 3.117582 2.685198 5.404604 5.970658 4.516766 5.085551 0.000000 5.903778 6.549981 2.367972 6.381277 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6.027458 3.683887 5.617698 6.045012 2.178130 1.110649 5.291026 3.708408 6.552381 6.820248 3.163527 3.608310 6.610832 5.426820 5.598857 5.828218 2.728976 3.081336 1.796477 0.000000 0.3130352 0.2144417 0.1654083 -18.80560 -18.75336 -14.03811 -9.98473 -9.97571 -9.97350 -9.96071 -9.95924 -9.95811 -9.95644 -9.19870 -9.19349 -9.17771 -9.17624 -7.02477 -7.01890 -7.01026 -7.00999 -7.00551 -7.00505 -7.00322 -7.00155 -6.98961 -6.98930 -6.98822 -6.98797 -6.47643 -4.69365 -4.69205 -4.68991 -1.00548 -0.94179 -0.87297 -0.81985 -0.81724 -0.80427 -0.79538 -0.70642 -0.69281 -0.66124 -0.63797 -0.59598 -0.58122 -0.57228 -0.52874 -0.49632 -0.47314 -0.46497 -0.45725 -0.43633 -0.42840 -0.42527 -0.42194 -0.41688 -0.40305 -0.39893 -0.38919 -0.38213 -0.37894 -0.37238 -0.36336 -0.34185 -0.33533 -0.32165 -0.30235 -0.29023 -0.27985 -0.27723 -0.27115 -0.26948 -0.26567 -0.26301 -0.25972 -0.25747 -0.25349 -0.22277 -0.03611 -0.01976 -0.01706 0.00092 0.00961 0.02028 0.04169 0.06185 0.06234 0.07087 0.07619 0.08254 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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 H 1S 2S 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 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 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 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|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 0.74383 1.22404 0.97401 1.01171 1.08628 0.92030 1.79521 1.79036 1.80262 0.22773 0.22834 0.22735 0.82983 0.76578 0.92153 0.77715 0.69452 0.94450 0.74381 1.22407 0.97362 1.01227 1.08018 0.92155 1.80134 1.80167 1.78568 0.22762 0.22757 0.22858 0.90353 0.90789 0.70785 0.93527 0.94440 0.59048 0.74381 1.22406 0.97373 1.01210 1.08141 0.92356 1.79290 1.79866 1.79704 0.22812 0.22776 0.22783 0.79840 0.87016 0.85045 0.74518 0.88521 0.83001 0.74381 1.22406 0.97367 1.01221 1.08235 0.92121 1.79926 1.78793 1.80145 0.22765 0.22829 0.22749 0.87809 0.73758 0.90614 0.89560 0.62977 0.93301 0.74221 1.22735 0.95355 1.02707 1.02097 0.24651 1.83071 1.83092 1.83318 0.16531 0.16510 0.16475 0.57642 0.58363 0.59071 0.28008 0.32217 0.10369 1.13232 0.85946 0.92777 0.94499 1.04917 1.19859 1.20189 0.29810 0.44069 0.47647 1.13252 0.85916 0.95250 1.01686 1.15800 1.19676 1.04595 0.44310 0.48113 0.33379 1.15930 0.83106 0.80605 0.81505 0.96333 1.17112 0.91473 0.22476 0.47012 0.13785 1.17436 0.81423 0.73277 0.62442 0.92259 0.90750 0.79045 0.14519 0.11700 0.09119 1.17438 0.81425 0.73399 0.61726 0.89704 0.85422 0.86184 0.17783 0.06297 0.15456 1.17427 0.81414 0.71099 0.89529 0.90094 0.81904 0.95471 0.20277 0.11493 0.24276 1.17440 0.81408 0.73476 0.76059 0.93251 0.93619 0.75356 0.23315 0.17520 0.08417 1.17436 0.81415 0.73339 0.75900 0.86414 0.86660 0.90472 0.15467 0.10884 0.22072 1.17440 0.81423 0.74660 0.59205 0.71016 0.93944 0.94481 0.01018 0.19328 0.12991 1.17436 0.81415 0.73558 0.75530 0.92583 0.78887 0.92415 0.19884 0.10934 0.15939 0.50804 0.24308 0.50542 0.22481 0.50384 0.21976 0.50535 0.25073 0.50006 0.20566 0.49449 0.17903 0.50870 0.22074 0.50669 0.20644 0.50984 0.22431 0.50525 0.19861 0.51135 0.25439 0.50070 0.21928 0.50737 0.22167 0.50259 0.21451 -2.0289 -1.6813 2.3179 3.5094 -128.3248 -130.1569 -141.1575 9.7571 -7.7227 -3.7328 4.8883 3.0561 -7.9444 9.7571 -7.7227 -3.7328 -3.6137 -80.0898 15.2193 -21.9046 -43.7416 -1.7120 -26.5361 -21.4232 17.0717 -13.0617 -4379.4915 -2327.9227 -2216.5276 494.0492 39.5756 386.4198 -499.2685 18.9185 -502.5490 -1078.8428 -1147.8556 -767.5479 -224.7016 67.3700 147.8737 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.8661609999999 AuxInfo=1/0/N:12,13,15,9,10,14,11,2,3,4,1,8,7,6,5/E:(1,2)(4,5)(8,9)/CRV:13.1,15.4/rA:29ClClClClP4OO1NCCCCCCCHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s8;s8;s1s5;s2s9;s3s10;s6;s4s14;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.403955 0.000000 7.027151 6.998904 0.000000 5.385106 8.243049 8.742867 0.000000 3.099418 5.355046 5.213727 3.967327 0.000000 4.429193 5.533621 6.072315 3.276922 1.769473 0.000000 3.801299 6.788379 4.924108 4.170281 1.595458 2.840348 0.000000 3.548779 4.148707 4.151383 5.610298 1.738016 2.762804 2.777401 0.000000 4.130218 2.793222 4.915646 6.210602 2.813548 3.169611 4.147021 1.479260 0.000000 4.345713 4.945754 2.799601 6.682562 2.772468 3.957385 3.071265 1.482592 2.552821 0.000000 1.864605 5.252312 6.838667 3.767537 1.878953 2.714439 2.983130 2.944230 3.487798 4.146646 0.000000 3.808970 1.890729 5.713367 7.086830 3.747728 4.390535 5.067409 2.488722 1.538861 3.301508 3.786434 0.000000 5.732126 5.782249 1.889500 7.032906 3.507090 4.205754 3.532502 2.491461 3.323719 1.538268 5.208814 4.419831 0.000000 5.573476 6.936334 6.517688 2.824896 2.792157 1.475754 3.153354 3.950859 4.512707 4.867263 3.841855 5.824297 4.756084 0.000000 6.099782 7.711694 8.030158 1.890721 3.839072 2.455749 4.243765 5.177854 5.587129 6.242898 4.275185 6.748805 6.256858 1.521102 0.000000 5.182243 2.920615 4.476144 6.987329 3.612777 3.776512 4.765438 2.124099 1.106501 2.689218 4.547663 2.173238 3.031677 4.945915 6.126884 0.000000 4.335180 2.970117 5.759836 5.586854 2.831175 2.600829 4.330487 2.127574 1.104726 3.437942 3.291621 2.183434 4.023060 3.971228 4.856160 1.769996 0.000000 4.066879 5.775726 3.023308 6.615218 2.835402 4.324686 2.648917 2.125978 3.430920 1.103129 4.113825 3.994631 2.169440 5.111844 6.434931 3.744622 4.244381 0.000000 4.635326 4.501127 2.901967 7.617980 3.657808 4.816086 4.101047 2.112152 2.661097 1.104909 4.741117 2.976103 2.181644 5.848675 7.190907 2.636185 3.721509 1.784852 0.000000 2.442780 4.570164 7.285614 4.054203 2.476515 2.753139 3.861815 3.169333 3.221114 4.553125 1.098841 3.414142 5.575375 4.033684 4.334997 4.289102 2.778939 4.753106 5.022193 0.000000 2.445620 6.282096 7.560910 2.956624 2.448833 3.000188 3.144576 3.866775 4.501450 4.993028 1.098915 4.878671 5.934744 3.777736 3.895199 5.527250 4.193829 4.831988 5.690939 1.810053 0.000000 4.093674 2.432053 5.266325 7.866872 4.246600 5.156991 5.330933 2.789710 2.208687 3.097057 4.435852 1.099845 4.295084 6.534782 7.575558 2.548999 3.114946 3.718553 2.443817 4.264347 5.530965 0.000000 2.970023 2.439207 6.440581 6.658110 3.632355 4.376483 4.985573 2.825269 2.211436 3.811776 3.144119 1.098982 5.084900 5.842713 6.591551 3.108274 2.546771 4.274634 3.633100 2.725619 4.206842 1.803395 0.000000 6.253357 5.360381 2.431067 7.302313 3.927841 4.234668 4.271281 2.752746 3.097487 2.210284 5.570043 4.306227 1.100652 4.816769 6.293577 2.489653 3.698923 3.105742 2.591824 5.735546 6.347614 4.288941 5.117963 0.000000 5.874610 6.550236 2.433980 6.419245 3.306093 3.880133 2.981082 2.857759 3.894100 2.195301 5.149342 5.125691 1.099687 4.119429 5.630843 3.756979 4.384650 2.469165 3.098594 5.626625 5.699073 5.137118 5.653632 1.816773 0.000000 6.436308 7.039988 6.383083 3.799615 3.505220 2.086483 3.882853 4.278897 4.665465 5.078215 4.734642 6.103306 4.667908 1.107775 2.147767 4.859076 4.112648 5.482535 6.017506 4.804232 4.803651 6.800699 6.297992 4.525090 4.040306 0.000000 5.558281 7.530946 6.150854 2.969828 2.755422 2.131753 2.518415 4.044481 4.922917 4.700085 4.008005 6.210209 4.538569 1.107279 2.187060 5.358888 4.596506 4.735360 5.764913 4.472243 3.858098 6.781664 6.218261 4.821643 3.728986 1.805060 0.000000 7.109659 8.718285 8.552028 2.430481 4.757647 3.417498 4.915796 6.082927 6.542161 7.027804 5.316976 7.773420 6.863065 2.176568 1.101379 6.990320 5.833100 7.188737 8.019005 5.430001 4.868528 8.573749 7.663105 6.892760 6.123638 2.470411 2.574212 0.000000 6.264936 7.308988 8.519441 2.428170 4.224548 2.644939 4.957369 5.381964 5.502918 6.596112 4.404082 6.586492 6.678156 2.184071 1.099376 6.038999 4.613782 6.918729 7.446724 4.186277 4.120852 7.513500 6.414416 6.572261 6.192710 2.567269 3.105827 1.813708 0.000000 0.2983847 0.1984239 0.1555314 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= 198 198 198 198 198 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 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= 9591 NPrTT= 44308 LenC2= 8095 LenP2D= 23851. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 4.41D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 200 200 200 200 200 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -2660.36443164174 -2660.21493597884 0.149495662900 -2660.55651324703 -0.341577268188 -2660.65209467947 -0.095581432440 -2660.73445976229 -0.082365082819 -2660.73822985821 -0.003770095921 -2660.73901225034 -0.000782392137 -2660.73913151456 -0.000119264214 -2660.73913960668 -0.000008092125 -2660.73944011109 -0.000300504405 -2660.73943829363 0.000001817453 -2660.73944092085 -0.000002627218 -2660.73944094583 -0.000000024980 -2660.73944099337 -0.000000047537 -2660.73944099476 -0.000000001388 -2660.73944099481 -0.000000000053 -2660.73944099486 -0.000000000049 -2660.73944099 17 2.653314719885e+03 -9.783944731386e+03 2.729668934771e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339672. IVT= 163796 IEndB= 163796 NGot= 939524096 MDV= 654436045 LenX= 654436045 LenY= 654388080 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.98222375e-01 -6.61484097e-01 9.11939749e-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 15 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.024000739 0.027826894 -0.010358152 0.013740107 -0.005860557 0.035389692 0.024475739 -0.020108073 -0.021536177 -0.017450565 0.034840303 -0.007435410 0.053913749 0.043182434 0.094543515 -0.000173916 -0.011458565 0.014839062 -0.039044313 -0.006900061 -0.116955988 0.001196116 -0.018003711 0.001745844 0.001497199 0.003849432 0.001988652 0.008147528 0.016287707 -0.008115013 -0.030671998 -0.016891811 0.011675702 -0.005367709 0.010481240 -0.024637698 -0.026670441 0.007995395 0.014935237 -0.009151462 -0.023884315 0.007767523 0.001709366 -0.032341198 0.015144640 -0.002117750 0.005232391 -0.003274817 0.004178305 0.002798303 -0.006627137 -0.000261609 -0.005885995 0.007390238 -0.007861598 -0.001435440 0.001009785 0.001573375 -0.003542345 -0.005506681 0.006373427 -0.006120125 -0.000157612 -0.002839080 -0.002339575 0.000764116 0.000197242 -0.005520344 -0.000956490 0.001555409 0.002877445 -0.000164741 0.004160407 0.003149779 0.003698213 -0.006697043 0.002974234 -0.000445220 0.001197092 -0.000247582 0.004059100 0.001887463 0.002158742 -0.002094176 -0.001495781 -0.003114600 -0.006686006 0.116955988 0.021909000 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2660.78079900774 -2660.78094209818 -0.000143090438 -2660.78094152252 0.000000575659 -2660.78094340846 -0.000001885939 -2660.78107834409 -0.000134935637 -2660.78107731643 0.000001027661 -2660.78107875132 -0.000001434885 -2660.78107890591 -0.000000154596 -2660.78107894374 -0.000000037827 -2660.78107894547 -0.000000001732 -2660.78107894557 -0.000000000095 -2660.78107894563 -0.000000000065 -2660.78107895 12 2.652236009425e+03 -9.688346108357e+03 2.682662591583e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339672. IVT= 163796 IEndB= 163796 NGot= 939524096 MDV= 654436045 LenX= 654436045 LenY= 654388080 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= 23871 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.722819 -100.705437 -100.698541 -100.692476 -76.504944 -18.806279 -18.759522 -14.047944 -9.988532 -9.986600 -9.978447 -9.969340 -9.968791 -9.963540 -9.961519 -9.201170 -9.184042 -9.177144 -9.171084 -7.027642 -7.012996 -7.012664 -7.009773 -7.002876 -6.996842 -6.996376 -6.995857 -6.989347 -6.989076 -6.983299 -6.982976 -6.476733 -4.693926 -4.692775 -4.691256 -0.966796 -0.904503 -0.868161 -0.803414 -0.788546 -0.784425 -0.773077 -0.706278 -0.699668 -0.672148 -0.649375 -0.594352 -0.592364 -0.573993 -0.528652 -0.494503 -0.470066 -0.467484 -0.450199 -0.440231 -0.431219 -0.425493 -0.424109 -0.411391 -0.407770 -0.394495 -0.384643 -0.375740 -0.369991 -0.362225 -0.357593 -0.347016 -0.340929 -0.314029 -0.292553 -0.284558 -0.276331 -0.271804 -0.268987 -0.266150 -0.263010 -0.262297 -0.258938 -0.257424 -0.250817 -0.227344 -0.072827 -0.050664 -0.046944 -0.029400 -0.027031 -0.001237 0.016936 0.047862 0.057649 0.062989 0.073613 0.086123 0.091740 0.095012 0.100753 0.105468 0.128404 0.131985 0.135335 0.141824 0.157440 0.161626 0.167835 0.169869 0.175276 0.186667 0.199463 0.200192 0.221317 0.228163 0.243172 0.245226 0.251608 0.256582 0.265984 0.276412 0.285013 0.298341 0.310264 0.321258 0.327384 0.330316 0.359002 0.371735 0.383091 0.391440 0.409347 0.410284 0.451488 0.478302 0.503189 0.516128 0.551875 0.583204 0.588051 0.604027 0.609845 0.633648 0.647777 0.667732 0.680775 0.689253 0.697897 0.708067 0.709635 0.714056 0.718800 0.723687 0.751507 0.760715 0.777927 0.797699 0.802393 0.819253 0.835489 0.870530 0.882574 0.897002 0.898286 0.921191 0.932961 0.939453 0.954283 0.982281 0.998491 1.018284 1.052793 1.065266 1.076268 1.087587 1.094850 1.111734 1.148845 1.151885 1.167061 1.193737 1.210007 1.237069 1.334059 1.397182 1.494311 1.641925 4.682140 4.728042 4.764595 5.874503 5.880379 5.887929 5.891686 5.894650 5.898013 5.900960 5.902846 5.905605 5.913474 5.918236 5.927534 6.269659 8.607131 8.637348 8.654030 8.676373 22.422612 22.439935 22.478811 22.498770 22.564940 22.569913 22.608603 31.452839 41.446452 41.498071 166.642880 217.472168 217.508520 217.526655 217.552011 137.017152 137.017159 137.017155 137.017155 106.132781 29.118316 29.119148 22.048529 15.955011 15.959721 15.957632 15.957896 15.958584 15.957869 15.958901 21.398715 21.398380 21.398406 21.398397 20.479306 20.498276 20.498693 20.479856 20.479876 20.479823 20.497183 20.497986 20.497448 20.497821 20.497422 20.497880 15.605513 14.669540 14.670796 14.674241 2.478314 2.553315 2.089103 2.519871 2.411240 2.269226 2.509807 2.196855 2.173789 2.253718 2.131747 1.817621 1.756550 1.698568 1.648987 1.342072 1.304390 1.361520 1.207904 1.097877 1.130281 1.310454 1.588403 1.442540 1.419937 1.928256 1.342972 1.979438 1.931663 1.840093 1.772037 1.422216 1.504710 2.128426 2.318963 2.311555 2.352375 2.276789 2.326837 2.291535 2.308491 2.318381 2.284435 2.295304 2.220599 1.940277 2.798454 2.569156 2.451585 2.550989 2.763336 2.437437 2.092918 1.767764 1.545880 1.605811 1.376935 1.242788 1.308927 1.340733 1.635390 1.394775 1.318959 1.248588 1.252385 1.390102 1.427478 1.535709 1.413941 1.289655 1.438771 1.505098 1.579570 1.420193 1.564273 1.318505 1.364758 1.338288 1.405935 1.263419 1.542980 1.262666 1.760202 1.400442 1.754832 1.847741 1.857080 1.923755 1.881509 2.911252 2.567656 2.310427 2.270394 2.220190 1.882637 2.526231 2.448652 2.649022 2.819292 3.025789 3.156949 2.950262 2.962428 2.766915 2.747077 3.032412 3.029058 3.136974 3.208485 3.042373 3.149366 3.057005 3.188796 3.057445 2.977002 2.943222 2.884457 2.800143 2.867022 2.758333 2.968078 2.956971 2.965476 3.050556 3.043889 3.029688 3.014464 3.056619 3.123195 3.357945 3.197962 3.025828 2.779846 2.748064 2.802761 2.809787 2.727013 2.820053 2.737904 2.913895 2.820189 2.785010 2.914397 2.752327 3.897374 2.972500 4.799280 5.154808 11.478482 11.498277 11.519097 16.532081 16.584651 16.529727 16.527138 16.524604 16.547637 16.523433 16.528618 16.560828 16.562397 16.567217 16.515212 25.425363 34.733779 34.753242 34.758475 34.770723 57.407702 57.409265 57.407549 57.394502 57.379938 57.376441 57.384998 80.071922 105.851099 105.846624 431.490039 561.669943 561.695708 561.721313 561.746584 2.652236009425D+03 PT3228.300S 2018-01-23T15:21:34.000+01:00 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 P O O N C C C C C C C H H H H H H H H H H H H H H 0.034917 -0.017368 -0.010374 -0.009582 1.335676 -0.529449 -0.619763 -0.493357 -0.319696 -0.348326 -0.829852 -0.598614 -0.600602 -0.255058 -0.585827 0.248876 0.269773 0.276398 0.243913 0.294286 0.326480 0.270559 0.286871 0.265846 0.296147 0.234257 0.280021 0.270951 0.282896 0.00000 -18.80628 -18.75952 -14.04794 -9.98853 -9.98660 -9.97845 -9.96934 -9.96879 -9.96354 -9.96152 -9.20117 -9.18404 -9.17714 -9.17108 -7.02764 -7.01300 -7.01266 -7.00977 -7.00288 -6.99684 -6.99638 -6.99586 -6.98935 -6.98908 -6.98330 -6.98298 -6.47673 -4.69393 -4.69278 -4.69126 -0.96680 -0.90450 -0.86816 -0.80341 -0.78855 -0.78443 -0.77308 -0.70628 -0.69967 -0.67215 -0.64937 -0.59435 -0.59236 -0.57399 -0.52865 -0.49450 -0.47007 -0.46748 -0.45020 -0.44023 -0.43122 -0.42549 -0.42411 -0.41139 -0.40777 -0.39450 -0.38464 -0.37574 -0.36999 -0.36222 -0.35759 -0.34702 -0.34093 -0.31403 -0.29255 -0.28456 -0.27633 -0.27180 -0.26899 -0.26615 -0.26301 -0.26230 -0.25894 -0.25742 -0.25082 -0.22734 -0.07283 -0.05066 -0.04694 -0.02940 -0.02703 -0.00124 0.01694 0.04786 0.05765 0.06299 0.07361 0.08612 0.09174 0.09501 0.10075 0.10547 0.12840 0.13198 0.13534 0.14182 0.15744 0.16163 0.16783 0.16987 0.17528 0.18667 0.19946 0.20019 0.22132 0.22816 0.24317 0.24523 0.25161 0.25658 0.26598 0.27641 0.28501 0.29834 0.31026 0.32126 0.32738 0.33032 0.35900 0.37173 0.38309 0.39144 0.40935 0.41028 0.45149 0.47830 0.50319 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5 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 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 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 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 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|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 0.74385 1.22401 0.97431 1.01198 1.08831 0.92429 1.79443 1.79214 1.80029 0.22815 0.22865 0.22773 0.81543 0.78260 0.88971 0.79510 0.77320 0.90959 0.74383 1.22404 0.97396 1.01240 1.08210 0.92769 1.79935 1.80200 1.78601 0.22802 0.22781 0.22902 0.87523 0.90893 0.70618 0.91598 0.96788 0.64411 0.74383 1.22404 0.97395 1.01240 1.08210 0.92830 1.79503 1.80058 1.79176 0.22834 0.22794 0.22857 0.82061 0.89054 0.77928 0.82156 0.95074 0.75600 0.74383 1.22404 0.97394 1.01245 1.08250 0.92742 1.80128 1.78485 1.80120 0.22783 0.22905 0.22789 0.89970 0.69182 0.89874 0.96469 0.62270 0.94709 0.74225 1.22730 0.95430 1.02670 1.02592 0.29787 1.82902 1.83043 1.83065 0.16598 0.16542 0.16451 0.54835 0.56939 0.57810 0.28081 0.33307 0.11690 1.13243 0.85942 0.93509 0.95024 1.07669 1.18434 1.13713 0.34517 0.42947 0.46843 1.13273 0.85905 0.96475 1.02430 1.15932 1.19698 0.95430 0.47041 0.50351 0.35113 1.15922 0.83122 0.79771 0.79235 0.95509 1.18407 0.92271 0.24254 0.49055 0.14932 1.17434 0.81425 0.73542 0.60890 0.90707 0.91662 0.80427 0.12177 0.12090 0.10402 1.17436 0.81426 0.73719 0.60684 0.90449 0.87284 0.84598 0.16170 0.06069 0.13357 1.17437 0.81411 0.71851 0.88765 0.89654 0.80337 0.93321 0.21978 0.12622 0.21329 1.17449 0.81409 0.73832 0.76056 0.90206 0.93601 0.73940 0.19175 0.17939 0.12456 1.17450 0.81410 0.73902 0.75497 0.87383 0.88589 0.81822 0.20679 0.11705 0.16963 1.17442 0.81427 0.74745 0.59224 0.74066 0.88217 0.96098 0.01322 0.13578 0.16016 1.17447 0.81412 0.73884 0.75526 0.92363 0.72593 0.93979 0.15405 0.10484 0.20473 0.51127 0.24242 0.51023 0.22561 0.50796 0.21047 0.51148 0.25329 0.50191 0.19954 0.49758 0.16613 0.51103 0.21971 0.51009 0.20601 0.51146 0.23141 0.50849 0.20246 0.51073 0.26037 0.50400 0.22814 0.50716 0.23010 0.50764 0.21362 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 P O O N C C C C C C C H H H H H H H H H H H H H H -0.003752 -0.054529 -0.055598 -0.061033 1.313025 -0.518406 -0.616479 -0.524786 -0.307560 -0.311914 -0.787049 -0.560620 -0.553999 -0.221347 -0.535657 0.246313 0.264165 0.281564 0.235235 0.298552 0.336292 0.269263 0.283904 0.257131 0.289050 0.228901 0.267854 0.262739 0.278741 0.00000 -7.72717036e-01 -7.61594800e-01 1.23843701e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9641 -1.9358 3.1478 4.1849 -129.3566 -127.6902 -144.2313 11.9579 -8.1256 -4.2033 4.4027 6.0692 -10.4719 11.9579 -8.1256 -4.2033 -35.6904 -98.3271 48.7570 -27.2933 -61.9325 9.4504 -36.8255 -20.1903 28.6263 -17.1732 -4873.3458 -2282.1788 -2341.3606 507.3206 -21.4741 325.3585 -465.9581 25.0498 -488.5105 -1150.7644 -1272.0164 -786.8511 -228.6296 60.1004 141.2433 0 -2660.7810789 9.781E-9 3.339E-5 3.2733336,4.5122863,-7.7856199,8.8904324,-6.0411714,-3.1250174 C01 [X(C7H14Cl4N1O2P1)] -0.772717 -0.7615948 1.238437 @ 0.000030708 0.000070762 -0.000042010 0.000009144 0.000028713 -0.000038026 -0.000015083 -0.000009923 -0.000006757 0.000003567 -0.000031241 0.000023985 0.000017215 0.000008926 0.000109683 0.000009305 0.000024789 -0.000022213 -0.000020537 -0.000029478 -0.000104356 -0.000010643 -0.000093071 -0.000009074 -0.000033572 0.000015747 -0.000031740 0.000026821 0.000036959 -0.000017327 -0.000115602 -0.000075906 0.000063022 0.000020261 0.000021619 0.000013566 -0.000026823 -0.000007605 0.000006029 0.000063919 -0.000007784 0.000059186 -0.000027658 0.000013556 0.000021793 0.000024033 0.000017326 -0.000012103 0.000014091 0.000008007 -0.000003615 -0.000036969 -0.000003066 0.000004281 0.000007381 0.000003622 -0.000019750 0.000020560 0.000005381 -0.000022434 -0.000002172 0.000007770 -0.000020275 -0.000001041 0.000012814 -0.000028557 0.000010994 0.000017212 -0.000023421 0.000006152 0.000015728 0.000002756 0.000002199 -0.000017445 -0.000001232 -0.000004520 -0.000008727 0.000009735 -0.000013078 -0.000007032 0.000020172 0.000013006 -0.000014813 0.000038917 0.000028343 -0.000002836 0.000029765 302.8661609999999 AuxInfo=1/0/N:12,13,15,9,10,14,11,2,3,4,1,8,7,6,5/E:(1,2)(4,5)(8,9)/CRV:13.1,15.4/rA:29ClClClClP4OO1NCCCCCCCHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s8;s8;s1s5;s2s9;s3s10;s6;s4s14;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000245023 EM64L-G09RevD.01 23-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C7H14Cl4NO2P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 302.8661609999999 0 1 AuxInfo=1/0/N:12,13,15,9,10,14,11,2,3,4,1,8,7,6,5/E:(1,2)(4,5)(8,9)/CRV:13.1,15.4/rA:29ClClClClP4OO1NCCCCCCCHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s8;s8;s1s5;s2s9;s3s10;s6;s4s14;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30552.inp" -scrdir="/scratch/" chk=000245023-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 000245023 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 31 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 1 0 0 2 0 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 (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| 0.000552 0.000117 0.130664 0.031562 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.382502e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1692.6664074069 218 476 218 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 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.8661609999999 AuxInfo=1/0/N:12,13,15,9,10,14,11,2,3,4,1,8,7,6,5/E:(1,2)(4,5)(8,9)/CRV:13.1,15.4/rA:29ClClClClP4OO1NCCCCCCCHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s8;s8;s1s5;s2s9;s3s10;s6;s4s14;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.403955 0.000000 7.027151 6.998905 0.000000 5.385106 8.243048 8.742867 0.000000 3.099418 5.355045 5.213727 3.967327 0.000000 4.429193 5.533621 6.072315 3.276922 1.769473 0.000000 3.801300 6.788379 4.924108 4.170281 1.595458 2.840348 0.000000 3.548779 4.148707 4.151383 5.610298 1.738016 2.762804 2.777401 0.000000 4.130218 2.793222 4.915647 6.210602 2.813547 3.169611 4.147021 1.479261 0.000000 4.345713 4.945754 2.799601 6.682562 2.772468 3.957385 3.071264 1.482591 2.552822 0.000000 1.864606 5.252312 6.838668 3.767537 1.878953 2.714439 2.983130 2.944231 3.487797 4.146646 0.000000 3.808970 1.890729 5.713367 7.086830 3.747727 4.390535 5.067409 2.488722 1.538861 3.301508 3.786434 0.000000 5.732126 5.782249 1.889501 7.032905 3.507089 4.205753 3.532501 2.491461 3.323719 1.538267 5.208814 4.419832 0.000000 5.573477 6.936334 6.517688 2.824896 2.792157 1.475754 3.153355 3.950859 4.512707 4.867263 3.841854 5.824297 4.756083 0.000000 6.099783 7.711694 8.030159 1.890721 3.839072 2.455749 4.243765 5.177854 5.587129 6.242898 4.275185 6.748805 6.256858 1.521102 0.000000 5.182244 2.920615 4.476145 6.987329 3.612777 3.776512 4.765439 2.124100 1.106502 2.689218 4.547664 2.173238 3.031677 4.945915 6.126884 0.000000 4.335180 2.970117 5.759836 5.586854 2.831174 2.600829 4.330486 2.127574 1.104726 3.437941 3.291621 2.183434 4.023059 3.971227 4.856160 1.769997 0.000000 4.066879 5.775727 3.023309 6.615218 2.835402 4.324685 2.648916 2.125978 3.430921 1.103129 4.113826 3.994631 2.169441 5.111844 6.434931 3.744623 4.244381 0.000000 4.635326 4.501127 2.901967 7.617980 3.657808 4.816086 4.101047 2.112152 2.661097 1.104909 4.741117 2.976103 2.181644 5.848675 7.190908 2.636186 3.721509 1.784852 0.000000 2.442781 4.570163 7.285614 4.054203 2.476514 2.753139 3.861815 3.169333 3.221113 4.553125 1.098840 3.414141 5.575374 4.033683 4.334998 4.289102 2.778939 4.753105 5.022193 0.000000 2.445620 6.282095 7.560910 2.956624 2.448833 3.000189 3.144575 3.866774 4.501450 4.993027 1.098915 4.878671 5.934744 3.777736 3.895200 5.527250 4.193829 4.831987 5.690939 1.810053 0.000000 4.093674 2.432053 5.266324 7.866872 4.246599 5.156991 5.330933 2.789709 2.208687 3.097056 4.435852 1.099845 4.295084 6.534782 7.575559 2.548999 3.114947 3.718553 2.443816 4.264347 5.530965 0.000000 2.970023 2.439207 6.440581 6.658110 3.632355 4.376483 4.985573 2.825269 2.211436 3.811776 3.144119 1.098982 5.084900 5.842713 6.591552 3.108275 2.546771 4.274635 3.633100 2.725618 4.206842 1.803396 0.000000 6.253356 5.360381 2.431067 7.302313 3.927841 4.234668 4.271281 2.752746 3.097487 2.210283 5.570043 4.306227 1.100652 4.816769 6.293578 2.489653 3.698923 3.105742 2.591824 5.735545 6.347614 4.288941 5.117963 0.000000 5.874610 6.550236 2.433980 6.419245 3.306093 3.880133 2.981083 2.857759 3.894101 2.195300 5.149342 5.125691 1.099686 4.119429 5.630843 3.756979 4.384650 2.469165 3.098594 5.626625 5.699074 5.137118 5.653633 1.816772 0.000000 6.436309 7.039988 6.383083 3.799614 3.505220 2.086483 3.882854 4.278898 4.665465 5.078215 4.734642 6.103306 4.667908 1.107775 2.147767 4.859077 4.112648 5.482535 6.017506 4.804231 4.803651 6.800700 6.297992 4.525091 4.040306 0.000000 5.558282 7.530946 6.150854 2.969828 2.755423 2.131753 2.518415 4.044481 4.922917 4.700085 4.008005 6.210209 4.538568 1.107280 2.187061 5.358889 4.596506 4.735360 5.764913 4.472244 3.858099 6.781664 6.218261 4.821643 3.728986 1.805060 0.000000 7.109659 8.718284 8.552028 2.430480 4.757646 3.417497 4.915796 6.082927 6.542161 7.027803 5.316975 7.773420 6.863064 2.176568 1.101379 6.990320 5.833099 7.188736 8.019005 5.430000 4.868528 8.573749 7.663105 6.892759 6.123637 2.470410 2.574211 0.000000 6.264937 7.308987 8.519441 2.428170 4.224547 2.644939 4.957369 5.381964 5.502917 6.596111 4.404082 6.586491 6.678155 2.184071 1.099376 6.038999 4.613781 6.918729 7.446723 4.186277 4.120852 7.513499 6.414416 6.572261 6.192710 2.567268 3.105827 1.813708 0.000000 C7H14Cl4NO2P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.8661609999999 AuxInfo=1/0/N:12,13,15,9,10,14,11,2,3,4,1,8,7,6,5/E:(1,2)(4,5)(8,9)/CRV:13.1,15.4/rA:29ClClClClP4OO1NCCCCCCCHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s8;s8;s1s5;s2s9;s3s10;s6;s4s14;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2983847 0.1984239 0.1555314 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= 9591 NPrTT= 44308 LenC2= 8095 LenP2D= 23851. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 4.41D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 200 200 200 200 200 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -2660.39162657530 -2660.03014829568 0.361478279617 -2660.45433931391 -0.424191018226 -2660.66256142131 -0.208222107401 -2660.76725123485 -0.104689813547 -2660.77732246512 -0.010071230263 -2660.78030033935 -0.002977874235 -2660.78074647304 -0.000446133689 -2660.78077337105 -0.000026898006 -2660.78078333977 -0.000009968724 -2660.78096756946 -0.000184229688 -2660.78096592418 0.000001645281 -2660.78096816962 -0.000002245441 -2660.78096823644 -0.000000066820 -2660.78096828044 -0.000000044000 -2660.78096828141 -0.000000000977 -2660.78096828146 -0.000000000049 -2660.78096828142 0.000000000045 -2660.78096828 18 2.652236359135e+03 -9.688346919639e+03 2.682663184815e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340028. IVT= 164152 IEndB= 164152 NGot= 939524096 MDV= 654435689 LenX= 654435689 LenY= 654387724 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= 23871 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= 939523584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290184676. 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= 23871 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= 1.23D-14 1.11D-09 XBig12= 1.75D+02 4.26D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.23D-14 1.11D-09 XBig12= 4.72D+01 1.21D+00. 87 vectors produced by pass 2 Test12= 1.23D-14 1.11D-09 XBig12= 3.04D-01 6.80D-02. 87 vectors produced by pass 3 Test12= 1.23D-14 1.11D-09 XBig12= 2.67D-04 1.46D-03. 64 vectors produced by pass 4 Test12= 1.23D-14 1.11D-09 XBig12= 4.43D-08 1.75D-05. 6 vectors produced by pass 5 Test12= 1.23D-14 1.11D-09 XBig12= 1.95D-12 1.60D-07. 3 vectors produced by pass 6 Test12= 1.23D-14 1.11D-09 XBig12= 3.79D-16 1.65D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 421 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 160.727 0.636 150.745 -2.036 0.973 137.374 235.734 -0.238 245.611 -0.401 -16.495 254.797 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1741.200S 2018-01-23T15:28:59.000+01:00 -100.72281 -100.70542 -100.69853 -100.69249 -76.50493 -18.80625 -18.75951 -14.04793 -9.98853 -9.98660 -9.97845 -9.96934 -9.96879 -9.96355 -9.96152 -9.20117 -9.18403 -9.17714 -9.17110 -7.02764 -7.01299 -7.01266 -7.00976 -7.00287 -6.99686 -6.99636 -6.99585 -6.98934 -6.98907 -6.98332 -6.98299 -6.47672 -4.69391 -4.69276 -4.69125 -0.96679 -0.90450 -0.86816 -0.80341 -0.78854 -0.78442 -0.77308 -0.70628 -0.69967 -0.67215 -0.64937 -0.59435 -0.59236 -0.57399 -0.52865 -0.49450 -0.47006 -0.46748 -0.45019 -0.44023 -0.43122 -0.42549 -0.42411 -0.41139 -0.40777 -0.39449 -0.38464 -0.37573 -0.36999 -0.36222 -0.35759 -0.34701 -0.34093 -0.31402 -0.29254 -0.28455 -0.27632 -0.27179 -0.26898 -0.26614 -0.26300 -0.26230 -0.25893 -0.25743 -0.25081 -0.22734 -0.07283 -0.05065 -0.04694 -0.02940 -0.02702 -0.00121 0.01696 0.04792 0.05768 0.06303 0.07362 0.08614 0.09177 0.09502 0.10076 0.10547 0.12841 0.13200 0.13534 0.14182 0.15747 0.16163 0.16783 0.16987 0.17528 0.18667 0.19947 0.20020 0.22134 0.22816 0.24320 0.24525 0.25159 0.25661 0.26598 0.27639 0.28503 0.29837 0.31029 0.32124 0.32739 0.33042 0.35904 0.37175 0.38309 0.39146 0.40936 0.41039 0.45151 0.47841 0.50316 0.51624 0.55190 0.58321 0.58806 0.60403 0.60987 0.63365 0.64777 0.66774 0.68078 0.68926 0.69790 0.70808 0.70964 0.71408 0.71882 0.72370 0.75151 0.76077 0.77794 0.79771 0.80248 0.81926 0.83550 0.87056 0.88257 0.89702 0.89832 0.92120 0.93299 0.93946 0.95430 0.98229 0.99851 1.01829 1.05280 1.06527 1.07628 1.08759 1.09486 1.11174 1.14884 1.15189 1.16708 1.19375 1.21002 1.23706 1.33407 1.39719 1.49432 1.64200 4.68217 4.72807 4.76460 5.87454 5.88041 5.88795 5.89170 5.89462 5.89803 5.90097 5.90283 5.90563 5.91350 5.91821 5.92757 6.26968 8.60714 8.63735 8.65403 8.67637 22.42261 22.43993 22.47881 22.49877 22.56494 22.56991 22.60860 31.45285 41.44648 41.49809 166.64289 217.47218 217.50852 217.52665 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 Cl Cl Cl Cl P O O N C C C C C C C H H H H H H H H H H H H H H -0.003747 -0.054549 -0.055577 -0.060938 1.313760 -0.518637 -0.616649 -0.525214 -0.307363 -0.311965 -0.787161 -0.560591 -0.553974 -0.221078 -0.535913 0.246302 0.264111 0.281564 0.235231 0.298534 0.336293 0.269263 0.283903 0.257125 0.289031 0.228897 0.267791 0.262761 0.278788 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 Cl Cl Cl Cl P O O N C C C C C C C -0.003747 -0.054549 -0.055577 -0.060938 1.313760 -0.518637 -0.616649 -0.525214 0.203050 0.204831 -0.152334 -0.007424 -0.007817 0.275611 0.005636 0.00000 7.12462887e-01 2.16306332e-01 -1.46847929e+00 1.60726722e+02 6.35911904e-01 1.50744900e+02 -2.03609410e+00 9.72763583e-01 1.37373808e+02 -10.6650 -4.8433 -0.0021 -0.0014 -0.0010 2.1964 13.7959 18.6167 32.1639 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 12.9621 18.4048 32.0657 37.6721 52.7699 56.1571 78.3159 87.6049 88.4144 91.7494 116.7597 140.0110 186.1396 198.7055 208.6774 217.5980 228.4437 250.4540 261.7711 286.7755 348.0226 367.3233 409.1103 449.3542 479.5798 584.4327 607.2358 628.2450 662.4311 691.0472 695.4595 744.1772 773.6775 776.1368 825.1538 850.0634 934.7875 955.8894 991.5680 998.0082 1025.5504 1037.3663 1045.3140 1058.7116 1074.3321 1115.4064 1125.9998 1173.6047 1206.5435 1223.0056 1227.2661 1232.3283 1253.3270 1256.9776 1288.4815 1297.4311 1334.5653 1352.7963 1364.5988 1365.6034 1397.4500 1430.5065 1448.6862 1452.4582 1456.8919 1464.7376 1481.0952 2983.4588 3002.6308 3022.4852 3047.8932 3057.4809 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