Gaussian 09 GINC-KIMIK2098 CBGUSER 000124652 EM64L-G09RevD.01 26-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 263.6365999999999 0 1 AuxInfo=1/0/N:16,11,8,9,15,12,13,14,17,10,1,7,6,4,5,3,2/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,15.1/rA:26ClSOOO1NN2CCC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;s6;s3s8;s2s3;s6;s6s7;s1s10;s2;s13s14;s7s11;s4s5s14;s8;s8;s9;s9;s11;s12;s15;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4161.inp" -scrdir="/scratch/" chk=000124652.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000124652 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 35 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 8 9 9 10 11 11 12 13 14 14 15 16 13 10 14 9 10 17 26 17 8 11 12 12 16 9 18 19 20 21 13 16 22 23 15 15 17 24 25 1.7107 1.7124 1.7123 1.441 1.3305 1.372 0.981 1.2513 1.4613 1.3554 1.356 1.3146 1.3724 1.5228 1.0963 1.0953 1.0944 1.0977 1.3775 1.375 1.081 1.0815 1.4248 1.3775 1.4271 1.0834 1.0802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 9 17 8 8 11 12 6 6 6 9 9 18 3 3 3 8 8 20 2 2 3 6 6 16 6 6 7 1 1 10 2 2 15 13 13 14 7 7 11 4 4 5 2 3 4 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 14 10 26 11 12 12 16 9 18 19 18 19 19 8 20 21 20 21 21 3 13 13 16 22 22 7 23 23 10 15 15 15 17 17 14 24 24 11 25 25 5 14 14 91.8008 118.1604 111.6265 125.658 125.6016 108.7404 104.7611 112.5291 106.5147 107.4983 110.7009 111.0069 108.3795 109.6866 108.7061 110.3565 108.986 110.0491 109.024 119.7375 112.0418 128.2207 104.1856 123.3924 132.422 111.1469 123.2354 125.6177 125.4509 122.4944 112.0546 112.0428 119.1243 128.833 112.06 124.242 123.698 111.166 121.2935 127.5405 120.0267 113.5301 126.4432 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 10 10 10 10 10 9 9 26 26 11 11 11 12 12 12 8 8 12 12 8 8 11 11 16 16 12 12 6 6 6 18 18 18 19 19 19 2 2 3 3 6 6 22 22 1 1 10 10 2 2 17 17 2 2 15 15 2 2 2 2 3 3 3 3 3 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 10 10 14 14 9 9 9 10 10 17 17 8 8 8 8 8 8 11 11 11 11 12 12 12 12 12 12 16 16 9 9 9 9 9 9 9 9 9 13 13 13 13 16 16 16 16 15 15 15 15 15 15 15 15 17 17 17 17 3 13 15 17 8 20 21 2 13 5 14 9 18 19 9 18 19 16 22 16 22 7 23 7 23 6 23 11 25 3 20 21 3 20 21 3 20 21 1 15 1 15 7 25 7 25 14 24 14 24 13 24 13 24 4 5 4 5 179.9989 -0.0106 0.0052 -179.975 -150.4843 90.4409 -29.0773 119.9989 -59.9899 -0.0284 -179.9828 -90.0035 31.473 147.4691 89.9915 -148.5319 -32.5359 179.9773 0.047 -0.0184 -179.9487 179.9986 -0.1007 -0.0056 179.8951 0.027 -179.8708 -0.0394 179.9436 61.6782 -179.4195 -59.9134 -57.3827 61.5197 -178.9743 -177.7923 -58.89 60.6161 -179.9971 0.0132 -0.0076 -179.9973 0.036 -179.9457 179.9571 -0.0245 -179.9993 0.0034 -0.0093 179.9934 0.0013 179.9986 179.9792 -0.0236 179.9234 -0.0275 -0.0531 179.996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 138 156 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 41423 LenC2= 7114 LenP2D= 22625. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.44D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00153 0.00287 0.00338 0.00446 0.01277 0.01726 0.01915 0.01973 0.02062 0.02076 0.02169 0.02237 0.02277 0.02288 0.02430 0.03636 0.04040 0.04310 0.05282 0.05521 0.05622 0.05766 0.07033 0.09515 0.10930 0.12716 0.13404 0.14296 0.15895 0.15997 0.16020 0.16068 0.17576 0.21092 0.22120 0.23186 0.23705 0.24384 0.24761 0.24874 0.25046 0.25083 0.25185 0.25994 0.26555 0.28517 0.29502 0.31508 0.33992 0.34139 0.34223 0.34395 0.34535 0.35596 0.35668 0.35838 0.35946 0.36065 0.37640 0.40928 0.41755 0.44997 0.46684 0.47855 0.49343 0.50308 0.51372 0.52856 0.54681 0.57329 0.65494 0.82945 RFO step: Lambda=-3.60098610D-08. 1 2 3 0.00239380 0.00000324 0.00000000 0.00000212 0.00000014 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 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 3.41675 3.43207 3.41589 2.83976 2.59285 2.65745 1.87942 2.37356 2.77340 2.65370 2.64249 2.54356 2.65751 2.89095 2.08848 2.08811 2.08851 2.08862 2.63504 2.63957 2.05243 2.05675 2.69769 2.63002 2.76243 2.06161 2.05487 1.55881 2.04455 1.89368 2.21602 2.20271 1.86442 1.83551 1.99007 1.92060 1.88375 1.89559 1.89168 1.87891 1.85709 1.89509 1.89599 1.93153 1.95447 1.92713 2.07116 1.93529 2.27609 1.84430 2.12623 2.31260 1.94990 2.14071 2.19252 2.14065 2.13999 2.00216 1.96198 2.07319 2.24783 1.96644 2.17345 2.14313 1.93066 2.11348 2.23905 2.13881 1.94604 2.19833 3.09612 -0.01093 0.01264 -3.11024 -3.07528 1.12831 -0.96807 2.04001 -1.14397 -0.00028 3.13957 -1.22046 0.91425 2.96005 1.91100 -2.23748 -0.19168 3.13216 0.00108 -0.00089 -3.13197 -3.13272 0.01960 0.00041 -3.13045 0.00024 3.13072 -0.00082 -3.14132 1.30259 -2.92496 -0.76658 -0.84578 1.20985 -2.91495 -2.88235 -0.82672 1.33166 3.11970 0.00704 0.01791 -3.09475 0.00107 3.14147 3.13055 -0.01224 -3.11001 0.01273 0.00266 3.12541 -0.01124 -3.13435 3.10931 -0.01381 -3.13768 0.00210 0.02611 -3.11730 0.00000 -0.00001 0.00001 -0.00003 0.00004 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00008 -0.00004 -0.00004 -0.00006 0.00024 -0.00013 0.00004 0.00006 -0.00002 0.00006 0.00012 0.00008 0.00000 -0.00006 0.00003 0.00002 0.00007 0.00001 0.00006 0.00002 -0.00001 0.00000 0.00003 0.00004 0.00010 0.00001 0.00002 -0.00004 -0.00032 -0.00002 0.00021 -0.00019 -0.00001 0.00001 0.00014 0.00015 -0.00011 -0.00003 -0.00017 0.00000 0.00008 -0.00005 0.00004 -0.00014 0.00009 -0.00003 0.00008 0.00008 -0.00018 0.00000 0.00003 -0.00003 -0.00003 0.00000 0.00003 -0.00008 0.00017 -0.00009 0.00004 0.00014 -0.00019 0.00000 0.00009 -0.00008 0.00003 0.00005 -0.00009 0.00004 0.00008 -0.00012 -0.00006 0.00012 -0.00011 -0.00007 -0.00047 -0.00033 -0.00030 -0.00119 -0.00141 -0.00002 0.00023 0.00291 0.00309 0.00311 0.00295 0.00314 0.00315 0.00031 -0.00047 0.00028 -0.00051 -0.00011 -0.00020 -0.00007 -0.00016 -0.00016 -0.00007 0.00035 -0.00010 0.00054 0.00046 0.00039 0.00026 0.00018 0.00011 0.00037 0.00029 0.00022 -0.00006 -0.00012 0.00014 0.00009 -0.00039 0.00009 0.00052 0.00100 -0.00001 0.00005 0.00004 0.00009 0.00006 0.00001 0.00002 -0.00003 0.00003 0.00029 0.00007 0.00033 0.00011 0.00006 0.00014 0.00001 0.00006 0.00003 -0.00003 -0.00007 -0.00005 -0.00003 -0.00007 -0.00009 0.00000 0.00008 0.00005 -0.00007 -0.00005 -0.00001 -0.00017 -0.00006 0.00000 -0.00001 -0.00004 -0.00003 -0.00005 -0.00001 -0.00002 -0.00005 -0.00025 0.00007 -0.00005 0.00007 -0.00002 -0.00001 -0.00006 0.00003 0.00005 -0.00011 0.00014 -0.00004 0.00000 -0.00006 0.00007 0.00004 -0.00007 0.00001 0.00028 -0.00001 -0.00027 0.00001 -0.00009 0.00008 0.00004 -0.00005 0.00002 -0.00027 0.00017 0.00011 -0.00001 -0.00008 0.00008 -0.00005 0.00010 -0.00006 -0.00001 -0.00004 0.00006 -0.00002 -0.00007 0.00009 0.00002 0.00012 -0.00002 0.00000 0.00132 0.00131 0.00128 -0.00250 -0.00261 0.00014 -0.00010 0.00088 0.00072 0.00072 0.00122 0.00106 0.00106 0.00002 0.00024 -0.00026 -0.00005 -0.00016 -0.00021 0.00012 0.00007 0.00007 0.00012 -0.00024 0.00005 0.00037 0.00033 0.00032 0.00046 0.00041 0.00041 0.00049 0.00044 0.00044 0.00020 -0.00019 0.00030 -0.00009 0.00032 -0.00001 0.00007 -0.00025 -0.00020 -0.00028 0.00019 0.00011 -0.00009 -0.00001 -0.00011 -0.00003 0.00011 -0.00015 0.00012 -0.00013 0.00002 0.00002 0.00010 -0.00005 0.00030 -0.00010 0.00000 -0.00001 -0.00007 0.00003 0.00005 -0.00002 0.00000 0.00002 0.00008 -0.00004 0.00002 0.00000 -0.00011 -0.00005 -0.00001 0.00000 -0.00001 0.00001 0.00005 0.00000 0.00000 -0.00008 -0.00057 0.00005 0.00015 -0.00012 -0.00003 0.00000 0.00008 0.00018 -0.00007 -0.00014 -0.00003 -0.00004 0.00008 -0.00010 0.00011 -0.00010 0.00003 -0.00001 0.00037 0.00007 -0.00045 0.00001 -0.00006 0.00005 0.00001 -0.00005 0.00005 -0.00035 0.00034 0.00002 0.00004 0.00007 -0.00011 -0.00005 0.00019 -0.00014 0.00002 0.00001 -0.00003 0.00003 0.00001 -0.00003 -0.00005 0.00024 -0.00012 -0.00007 0.00085 0.00097 0.00098 -0.00369 -0.00403 0.00012 0.00013 0.00379 0.00381 0.00382 0.00418 0.00419 0.00421 0.00034 -0.00024 0.00001 -0.00056 -0.00027 -0.00042 0.00005 -0.00009 -0.00010 0.00005 0.00010 -0.00004 0.00091 0.00078 0.00071 0.00072 0.00059 0.00052 0.00086 0.00073 0.00066 0.00014 -0.00031 0.00045 0.00000 -0.00007 0.00009 0.00059 0.00075 -0.00021 -0.00024 0.00022 0.00020 -0.00003 -0.00001 -0.00008 -0.00006 0.00014 0.00014 0.00020 0.00020 3.41678 3.43209 3.41599 2.83971 2.59315 2.65734 1.87943 2.37356 2.77333 2.65373 2.64255 2.54354 2.65751 2.89097 2.08855 2.08806 2.08853 2.08862 2.63493 2.63952 2.05243 2.05675 2.69767 2.63003 2.76248 2.06161 2.05487 1.55873 2.04397 1.89373 2.21618 2.20259 1.86438 1.83550 1.99015 1.92078 1.88368 1.89546 1.89165 1.87887 1.85718 1.89499 1.89610 1.93143 1.95450 1.92712 2.07153 1.93536 2.27564 1.84431 2.12617 2.31265 1.94990 2.14066 2.19257 2.14030 2.14034 2.00218 1.96202 2.07326 2.24772 1.96640 2.17364 2.14299 1.93068 2.11349 2.23902 2.13883 1.94605 2.19830 3.09607 -0.01069 0.01252 -3.11031 -3.07443 1.12928 -0.96709 2.03632 -1.14800 -0.00015 3.13970 -1.21667 0.91806 2.96387 1.91518 -2.23329 -0.18747 3.13250 0.00085 -0.00087 -3.13253 -3.13299 0.01918 0.00047 -3.13055 0.00014 3.13078 -0.00072 -3.14136 1.30350 -2.92418 -0.76587 -0.84505 1.21045 -2.91443 -2.88149 -0.82599 1.33232 3.11984 0.00673 0.01836 -3.09475 0.00100 3.14155 3.13114 -0.01149 -3.11022 0.01250 0.00289 3.12560 -0.01126 -3.13436 3.10923 -0.01387 -3.13754 0.00224 0.02631 -3.11710 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000008 0.008672 0.002394 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.364658e-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 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 8 9 9 10 11 11 12 13 14 14 15 16 13 10 14 9 10 17 26 17 8 11 12 12 16 9 18 19 20 21 13 16 22 23 15 15 17 24 25 1.8081 1.8162 1.8076 1.5027 1.3721 1.4063 0.9945 1.256 1.4676 1.4043 1.3983 1.346 1.4063 1.5298 1.1052 1.105 1.1052 1.1052 1.3944 1.3968 1.0861 1.0884 1.4276 1.3917 1.4618 1.091 1.0874 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 9 17 8 8 11 12 6 6 6 9 9 18 3 3 3 8 8 20 2 2 3 6 6 16 6 6 7 1 1 10 2 2 15 13 13 14 7 7 11 4 4 5 2 3 4 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 14 10 26 11 12 12 16 9 18 19 18 19 19 8 20 21 20 21 21 3 13 13 16 22 22 7 23 23 10 15 15 15 17 17 14 24 24 11 25 25 5 14 14 89.3133 117.144 108.4998 126.9688 126.206 106.8232 105.1669 114.0226 110.0422 107.9308 108.6095 108.385 107.6537 106.4036 108.5807 108.6322 110.6684 111.983 110.4164 118.6689 110.8837 130.4106 105.6706 121.8239 132.502 111.7208 122.6537 125.6223 122.6504 122.6127 114.7151 112.4132 118.7851 128.7913 112.6688 124.5298 122.7922 110.6185 121.0933 128.2882 122.5446 111.5001 125.9552 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 10 10 10 10 10 9 9 26 26 11 11 11 12 12 12 8 8 12 12 8 8 11 11 16 16 12 12 6 6 6 18 18 18 19 19 19 2 2 3 3 6 6 22 22 1 1 10 10 2 2 17 17 2 2 15 2 2 2 2 3 3 3 3 3 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 10 10 14 14 9 9 9 10 10 17 17 8 8 8 8 8 8 11 11 11 11 12 12 12 12 12 12 16 16 9 9 9 9 9 9 9 9 9 13 13 13 13 16 16 16 16 15 15 15 15 15 15 15 15 17 17 17 3 13 15 17 8 20 21 2 13 5 14 9 18 19 9 18 19 16 22 16 22 7 23 7 23 6 23 11 25 3 20 21 3 20 21 3 20 21 1 15 1 15 7 25 7 25 14 24 14 24 13 24 13 24 4 5 4 177.3946 -0.6263 0.7243 -178.2035 -176.2006 64.6474 -55.4666 116.884 -65.5447 -0.0159 179.8841 -69.927 52.3827 169.5981 109.4922 -128.1981 -10.9827 179.4597 0.0619 -0.0507 -179.4485 -179.4915 1.1229 0.0237 -179.3619 0.0137 179.3773 -0.0472 -179.9842 74.633 -167.5881 -43.9219 -48.4594 69.3196 -167.0142 -165.1466 -47.3677 76.2986 178.7456 0.4033 1.0263 -177.316 0.0614 179.9927 179.3673 -0.7014 -178.1904 0.7295 0.1527 179.0726 -0.6438 -179.5853 178.1505 -0.791 -179.7756 0.1202 1.4962 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 263.6365999999999 AuxInfo=1/0/N:16,11,8,9,15,12,13,14,17,10,1,7,6,4,5,3,2/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,15.1/rA:26ClSOOO1NN2CCC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;s6;s3s8;s2s3;s6;s6s7;s1s10;s2;s13s14;s7s11;s4s5s14;s8;s8;s9;s9;s11;s12;s15;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.237864 0.000000 3.211829 2.638676 0.000000 5.523599 3.933027 6.074732 0.000000 6.339056 3.043346 5.657813 2.272917 0.000000 5.758332 4.399621 2.918966 8.128951 7.164635 0.000000 7.456383 5.143357 4.687440 8.614137 7.262398 2.202999 0.000000 4.828598 4.638891 2.423594 8.192833 7.598078 1.461323 3.607813 0.000000 3.353478 3.727346 1.441032 6.934252 6.654824 2.481828 4.409839 1.522758 0.000000 2.749124 1.712382 1.330478 4.755680 4.534825 3.910814 5.303445 3.609001 2.378322 0.000000 6.364281 4.234692 3.211341 8.127091 6.870416 1.355425 2.266488 2.506379 3.350842 4.124011 0.000000 6.514339 4.942700 3.946586 8.424285 7.384583 1.356031 1.314600 2.506281 3.350544 4.692667 2.203866 0.000000 1.710725 2.569085 2.436283 4.244771 4.704126 5.080565 6.490970 4.553393 3.099289 1.377501 5.451705 5.777398 0.000000 3.947414 1.712301 3.755563 2.341388 2.392453 5.875479 6.617761 5.903477 4.698222 2.459372 5.888303 6.324565 2.324145 0.000000 2.752354 2.569003 3.616738 2.844559 3.678420 6.078720 7.156113 5.777370 4.372242 2.324100 6.320956 6.617734 1.424788 1.377467 0.000000 7.364469 4.710881 4.301654 8.421741 6.923860 2.154380 1.372410 3.581329 4.389043 4.981023 1.375029 2.128626 6.298700 6.345731 6.973420 0.000000 5.260925 2.710558 5.103770 1.371955 1.251308 6.979597 7.392263 7.181295 6.052566 3.847827 6.868953 7.290137 3.714431 1.427075 2.529667 7.121109 0.000000 5.147659 5.054184 2.670606 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-0.30778 0.51769 0.18753 -0.22415 -0.08982 0.04416 -0.00309 0.14146 0.00458 0.01989 -0.15670 -0.29087 -0.05709 -0.00457 -0.00526 0.04881 0.00632 -0.00202 0.00581 -0.06366 -0.02930 -0.02385 0.02408 -0.03237 -0.00480 -0.00264 -0.06853 0.00048 -0.06575 0.00343 0.03159 0.00012 0.00127 -0.01265 -0.00541 -0.00302 -0.01300 -0.00639 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 0.74382 1.22404 0.97461 1.00912 1.09271 0.91745 1.80342 1.78290 1.80246 0.22672 0.22825 0.22727 0.93767 0.67882 0.92079 0.94126 0.52660 0.94418 0.74106 1.22731 0.97824 1.00566 1.10483 0.83764 1.79489 1.79732 1.80533 0.21031 0.20975 0.20884 0.66857 0.70308 0.80017 0.33239 0.38836 0.74068 1.13214 0.85956 0.93269 0.87798 1.04285 1.29300 1.15930 0.18011 0.38545 0.35001 1.13227 0.85949 0.94856 0.87017 1.02366 1.19891 1.25576 0.23267 0.40926 0.49156 1.13252 0.85917 0.97464 0.85767 1.27866 1.05300 1.04749 0.45555 0.21698 0.37960 1.15917 0.83106 0.84412 0.61178 1.11461 0.99409 1.01607 0.38925 0.04951 0.04625 1.15976 0.83037 0.89018 0.72913 0.88532 1.04876 1.00290 0.29339 0.13346 0.08367 1.17425 0.81421 0.73561 0.64816 0.90546 0.78166 0.98277 0.09150 0.06479 0.21356 1.17437 0.81416 0.74996 0.59851 0.83908 0.94210 0.82986 0.03314 0.14780 0.11908 1.17420 0.81403 0.75946 0.43024 0.84276 0.89309 0.89095 0.05380 -0.01630 0.23758 1.17428 0.81430 0.76144 0.41382 0.86708 0.87987 0.89790 0.23567 0.01614 0.13046 1.17426 0.81436 0.77404 0.39197 0.86175 0.87194 0.90113 0.21970 0.13562 0.10429 1.17425 0.81408 0.74493 0.52839 0.93393 0.80516 0.90405 0.08876 -0.07579 0.23279 1.17416 0.81405 0.74857 0.57174 0.86587 0.94014 0.88970 -0.04910 0.02011 0.26887 1.17435 0.81403 0.75279 0.50214 0.93007 0.90088 0.79426 0.13524 0.00415 0.18370 1.17432 0.81425 0.76264 0.47299 0.83162 0.95451 0.84869 0.23458 0.16209 0.08665 1.17453 0.81392 0.80597 0.14740 0.82524 0.90038 0.76176 0.07774 0.13623 0.14792 0.51371 0.23924 0.51331 0.25211 0.51678 0.23991 0.51540 0.25501 0.51248 0.21439 0.51648 0.22580 0.50854 0.18695 0.51809 0.22534 0.47505 0.13172 -0.5917 -5.7827 0.2134 5.8169 -106.9720 -120.6902 -110.3351 -16.1847 -7.2575 -5.2432 5.6938 -8.0245 2.3306 -16.1847 -7.2575 -5.2432 -95.4669 17.2659 2.3742 21.1518 -19.3845 0.6596 20.5416 16.6732 -3.8019 -31.1432 -4795.7357 -2187.9488 -326.0659 -538.3355 -151.1361 -77.0628 6.3292 3.1357 27.7661 -1237.1573 -898.6262 -422.1032 -23.6672 -83.3873 -56.4317 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 0 263.6365999999999 AuxInfo=1/0/N:16,11,8,9,15,12,13,14,17,10,1,7,6,4,5,3,2/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,15.1/rA:26ClSOOO1NN2CCC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;s6;s3s8;s2s3;s6;s6s7;s1s10;s2;s13s14;s7s11;s4s5s14;s8;s8;s9;s9;s11;s12;s15;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.412049 0.000000 3.294228 2.751742 0.000000 5.608565 4.059115 6.220629 0.000000 6.483822 3.121735 5.828163 2.335720 0.000000 5.929620 5.056916 3.059714 8.933331 8.085403 0.000000 8.071491 6.387579 5.073770 10.331798 9.095090 2.271605 0.000000 4.732996 4.951561 2.428375 8.516746 8.050900 1.467620 3.682891 0.000000 3.514566 3.851429 1.502734 7.120764 6.854821 2.514418 4.592723 1.529824 0.000000 2.816714 1.816176 1.372076 4.858927 4.661799 4.296374 6.131663 3.711821 2.454010 0.000000 6.408240 4.639799 3.184792 8.680594 7.541950 1.404278 2.304810 2.569966 3.278545 4.297857 0.000000 7.080383 6.095971 4.347147 9.941247 8.989430 1.398348 1.345992 2.556123 3.575355 5.489065 2.250337 0.000000 1.808068 2.654876 2.511472 4.265870 4.758173 5.463277 7.393254 4.627725 3.242068 1.394402 5.626559 6.631661 0.000000 4.063599 1.807612 3.883269 2.370930 2.422948 6.580926 8.062792 6.194957 4.860521 2.547011 6.343044 7.636835 2.346553 0.000000 2.844159 2.668866 3.711919 2.858058 3.721294 6.624086 8.376328 5.939616 4.520975 2.376305 6.631849 7.739005 1.427554 1.391749 0.000000 7.703537 5.554308 4.483533 9.587070 8.220737 2.232189 1.406294 3.665404 4.433233 5.490398 1.396800 2.186280 6.841473 7.316852 7.750092 0.000000 5.401456 2.819422 5.270861 1.406260 1.256036 7.821252 9.097463 7.565794 6.255674 3.973586 7.453687 8.807472 3.768329 1.461818 2.573524 8.296530 0.000000 4.686009 5.225247 2.548386 8.738262 8.336714 2.118270 4.306320 1.105176 2.154264 3.885165 2.855795 3.307790 4.737225 6.423225 6.097517 4.078686 7.817429 0.000000 5.128496 5.878849 3.376726 9.270232 8.930950 2.091272 3.949956 1.104978 2.151199 4.558953 3.423319 2.643157 5.299795 7.007184 6.634938 4.288431 8.392376 1.784118 0.000000 2.790235 4.413715 2.130271 7.171784 7.261028 3.451220 5.560998 2.180673 1.105190 2.765420 4.321381 4.432138 3.069193 5.061346 4.419508 5.491958 6.496610 2.562420 2.417802 0.000000 4.041505 3.722821 2.130980 6.940943 6.560535 2.706467 4.384008 2.197227 1.105249 2.701356 3.445730 3.456678 3.503660 4.747478 4.569991 4.358619 6.040713 3.084177 2.625715 1.815282 0.000000 5.971766 4.044010 2.726077 8.056949 6.933953 2.181766 3.372860 2.870472 3.304625 3.755960 1.086101 3.284204 5.095475 5.734368 6.050731 2.276087 6.833655 2.865502 3.896289 4.296188 3.649823 0.000000 7.294640 6.804242 4.924023 10.485862 9.689360 2.186851 2.168589 2.865128 3.868262 6.041421 3.291149 1.088386 7.048341 8.220640 8.197454 3.246370 9.428223 3.686935 2.508420 4.529233 3.695455 4.277982 0.000000 3.084284 3.719829 4.693688 2.632917 4.155942 7.618693 9.412385 6.837729 5.396630 3.405912 7.691209 8.723758 2.234654 2.184446 1.090958 8.823477 2.906959 6.967353 7.455055 5.130034 5.454722 7.111621 9.120765 0.000000 8.512293 5.907583 5.234019 9.897222 8.321694 3.296426 2.177045 4.698026 5.377710 6.122540 2.239574 3.218160 7.507485 7.709453 8.296590 1.087388 8.551029 5.029004 5.367012 6.458018 5.271349 2.804866 4.239021 9.384710 0.000000 6.601819 4.777111 7.106892 0.994547 2.400311 9.740838 11.024249 9.404351 8.026995 5.760724 9.414216 10.712670 5.244503 3.225165 3.846272 10.248651 1.963222 9.641417 10.175669 8.124272 7.798471 8.786925 11.283665 3.602901 10.482923 0.000000 0.6057082 0.1861954 0.1464913 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= 193 193 193 193 194 MxSgAt= 26 MxSgA2= 26. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 41423 LenC2= 6900 LenP2D= 21821. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.72D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 193 193 193 193 193 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1578.30003361827 -1578.13665518105 0.163378437227 -1578.43469459619 -0.298039415148 -1578.43351631350 0.001178282695 -1578.58622166086 -0.152705347360 -1578.62307465706 -0.036852996200 -1578.62571190602 -0.002637248963 -1578.62695699521 -0.001245089188 -1578.62704729141 -0.000090296194 -1578.62705104306 -0.000003751655 -1578.62703545470 0.000015588363 -1578.62703566989 -0.000000215197 -1578.62703588281 -0.000000212914 -1578.62703626918 -0.000000386374 -1578.62703634750 -0.000000078313 -1578.62703635071 -0.000000003218 -1578.62703635095 -0.000000000236 -1578.62703635101 -0.000000000059 -1578.62703635103 -0.000000000019 -1578.62703635 19 1.574642842319e+03 -6.548707954349e+03 1.982458714303e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223078271. IVT= 146306 IEndB= 146306 NGot= 2818572288 MDV= 2599801478 LenX= 2599801478 LenY= 2599759421 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.32801988e-01 -2.27510707e+00 8.39628942e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 17 16 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.004347982 -0.044145896 0.005338865 0.032250879 0.056341366 -0.019267152 0.027632430 0.001506809 -0.025647626 -0.013612590 -0.025419994 0.008760647 0.009190367 0.014115080 -0.005298346 -0.007189242 -0.050051044 0.003588639 0.008824795 0.032987860 0.015013897 0.001595997 0.008631296 -0.007486738 0.013625745 -0.013080581 0.014651191 -0.007568676 -0.022156208 0.004959579 -0.004497535 0.008739103 -0.029307266 0.003576141 -0.014000302 0.033538140 -0.023283128 0.028773497 0.002822085 -0.020816840 -0.011009176 0.007926271 -0.003381192 -0.013903233 0.004544031 0.001829043 0.032786350 -0.020395670 -0.010934155 0.019558305 -0.001514453 -0.000235836 -0.006382178 -0.003444278 -0.000232019 -0.007182617 0.004054045 -0.000959309 -0.008033683 0.001797245 -0.002809285 0.002418649 0.005012143 -0.001238754 -0.000873952 -0.002368171 0.001030147 -0.002640806 0.004122601 -0.004439944 -0.001349390 0.001433147 0.000446756 0.004805489 -0.002314258 -0.003151775 0.009565256 -0.000518567 0.056341366 0.016559023 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1578.65445495644 -1578.65452169178 -0.000066735336 -1578.65452126739 0.000000424388 -1578.65452231143 -0.000001044036 -1578.65452247499 -0.000000163566 -1578.65452248896 -0.000000013964 -1578.65452248965 -0.000000000694 -1578.65452248987 -0.000000000216 -1578.65452248990 -0.000000000030 -1578.65452248989 0.000000000011 -1578.65452249 10 1.573149518390e+03 -6.432489668445e+03 1.925288413098e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223078271. IVT= 146306 IEndB= 146306 NGot= 2818572288 MDV= 2599801478 LenX= 2599801478 LenY= 2599759421 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.737390 -88.153306 -18.835630 -18.822829 -18.778492 -14.066896 -13.986228 -10.057097 -10.024426 -9.994994 -9.993396 -9.977133 -9.972555 -9.955157 -9.952261 -9.931598 -9.914685 -9.216151 -7.754200 -7.042284 -7.027922 -7.027675 -5.776134 -5.771669 -5.765415 -1.027792 -1.014483 -0.948644 -0.940682 -0.853211 -0.822726 -0.803786 -0.738117 -0.704512 -0.698024 -0.678924 -0.629748 -0.608806 -0.550269 -0.543798 -0.532959 -0.525495 -0.501901 -0.498994 -0.457511 -0.453832 -0.437584 -0.432488 -0.416232 -0.415488 -0.411967 -0.400855 -0.388806 -0.383968 -0.377571 -0.361996 -0.361137 -0.354100 -0.347312 -0.342744 -0.315681 -0.304435 -0.286972 -0.280628 -0.254250 -0.249599 -0.243873 -0.230832 -0.212466 -0.208237 -0.115266 -0.061424 -0.039512 -0.024634 -0.019565 -0.005359 0.016986 0.021047 0.033687 0.055974 0.068719 0.075272 0.086208 0.100759 0.112591 0.120723 0.129359 0.136230 0.139710 0.142472 0.155136 0.159456 0.172899 0.199924 0.204322 0.207762 0.213553 0.222010 0.242099 0.247072 0.251229 0.257897 0.272542 0.291988 0.297504 0.298965 0.303572 0.312145 0.325413 0.333799 0.340829 0.347262 0.351761 0.361515 0.369200 0.375282 0.382398 0.389078 0.395815 0.412397 0.418323 0.427875 0.432591 0.442115 0.455470 0.460502 0.464039 0.476679 0.497453 0.522549 0.528345 0.549579 0.580006 0.587177 0.591721 0.601635 0.605631 0.618752 0.636392 0.642594 0.653360 0.676744 0.685095 0.701808 0.715323 0.752908 0.766739 0.775798 0.795912 0.810626 0.820299 0.827729 0.841385 0.845730 0.860953 0.879418 0.889522 0.906211 0.930366 0.969675 0.983944 1.004925 1.022148 1.030703 1.064434 1.078581 1.103352 1.112173 1.149891 1.164388 1.182955 1.236557 1.270989 1.300747 1.419735 1.483287 1.560569 1.687945 1.727938 5.060432 5.088045 5.209901 5.853840 5.875782 5.894921 7.456126 8.834693 22.247822 22.392135 22.404268 22.445069 22.467822 22.530959 22.574901 22.590368 22.637044 22.705436 31.431427 31.510048 41.439223 41.514058 41.524531 191.726009 217.745548 137.016873 121.095810 29.116364 29.116404 29.117265 22.045865 22.047979 15.957302 15.955954 15.955813 15.958587 15.957495 15.953800 15.954421 15.955999 15.956327 15.955935 21.398536 18.393016 20.479038 20.497973 20.498362 17.455017 17.460732 17.471503 2.503276 2.539841 2.841135 1.817116 1.873272 1.926826 2.613774 1.769227 1.977722 2.206731 1.731853 1.849834 1.829479 1.562365 1.748085 1.851497 1.553121 1.705042 1.243098 1.450283 1.651010 1.666571 1.586071 1.782714 1.747313 1.573401 1.755860 1.430722 1.509418 1.466135 1.433585 1.387824 2.343650 2.015511 1.845537 2.006146 2.372585 2.394041 2.240952 1.852310 2.476623 1.676959 1.809721 1.922034 1.262119 1.979914 2.612510 2.041597 1.885481 2.154389 2.455566 1.754706 1.990254 1.710247 2.072112 1.588962 1.414957 1.367988 1.477857 1.682764 1.547837 1.517826 1.418611 2.506212 1.473640 1.299045 1.711446 1.215092 1.730088 1.682129 1.941265 1.386490 1.575417 1.318787 1.090202 1.303967 1.918429 1.708583 1.558144 1.832549 1.492477 1.705898 1.859435 1.832942 1.790751 1.749051 1.591872 1.724656 2.074436 1.663724 1.628827 1.844861 1.821482 1.923305 1.825237 2.751639 1.700322 2.476410 2.288683 2.817145 2.941261 2.363453 2.985480 2.528624 2.945602 2.476175 2.618455 2.509991 2.729421 2.382568 2.260571 2.189793 2.274432 2.449176 2.698193 2.481973 2.668912 2.791127 2.542766 2.887753 2.790036 2.814007 2.647375 2.555228 2.581976 2.740324 2.681707 2.837808 2.705052 2.901638 2.871731 2.782505 2.793777 2.790400 3.005039 2.949003 2.846380 2.950513 3.093516 2.818482 2.945832 2.964423 2.841519 2.817434 3.487244 2.997879 2.998056 2.903583 3.016636 3.627657 3.585750 4.819561 5.190602 5.377450 13.834922 13.886233 13.867624 16.515006 16.582206 16.510043 29.820472 34.895278 57.406128 57.400515 57.407091 57.405408 57.402481 57.399603 57.383175 57.392970 57.394532 57.389551 80.073818 80.070227 105.854366 105.841868 105.841919 495.350043 561.997488 1.573149518390D+03 PT3702.800S 2017-08-26T22:38:47.000+02:00 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 Cl S O O O N N C C C C C C C C C C H H H H H H H H H 0.017919 0.445571 -0.213111 -0.422307 -0.255291 -0.055919 -0.056933 -0.411983 -0.248065 -0.079803 -0.190964 -0.249080 -0.150541 -0.244115 -0.191618 -0.342343 0.208912 0.247050 0.234573 0.243315 0.229583 0.273134 0.257715 0.304510 0.256571 0.393222 0.00000 -14.06690 -13.98623 -10.05710 -10.02443 -9.99499 -9.99340 -9.97713 -9.97255 -9.95516 -9.95226 -9.93160 -9.91468 -9.21615 -7.75420 -7.04228 -7.02792 -7.02767 -5.77613 -5.77167 -5.76541 -1.02779 -1.01448 -0.94864 -0.94068 -0.85321 -0.82273 -0.80379 -0.73812 -0.70451 -0.69802 -0.67892 -0.62975 -0.60881 -0.55027 -0.54380 -0.53296 -0.52549 -0.50190 -0.49899 -0.45751 -0.45383 -0.43758 -0.43249 -0.41623 -0.41549 -0.41197 -0.40086 -0.38881 -0.38397 -0.37757 -0.36200 -0.36114 -0.35410 -0.34731 -0.34274 -0.31568 -0.30444 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7.45613 8.83469 22.24782 22.39213 22.40427 22.44507 22.46782 22.53096 22.57490 22.59037 22.63704 22.70544 31.43143 31.51005 41.43922 41.51406 41.52453 191.72601 217.74555 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.73739 -88.15331 -18.83563 -18.82283 -18.77849 -14.06690 -13.98623 -10.05710 -10.02443 -9.99499 -9.99340 -9.97713 -9.97255 -9.95516 -9.95226 -9.93160 -9.91468 -9.21615 -7.75420 -7.04228 -7.02792 -7.02767 -5.77613 -5.77167 -5.76541 -1.02779 -1.01448 -0.94864 -0.94068 -0.85321 -0.82273 -0.80379 -0.73812 -0.70451 -0.69802 -0.67892 -0.62975 -0.60881 -0.55027 -0.54380 -0.53296 -0.52549 -0.50190 -0.49899 -0.45751 -0.45383 -0.43758 -0.43249 -0.41623 -0.41549 -0.41197 -0.40086 -0.38881 -0.38397 -0.37757 -0.36200 -0.36114 -0.35410 -0.34731 -0.34274 -0.31568 -0.30444 -0.28697 -0.28063 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-0.11617 -0.00774 0.01508 -0.15432 -0.29740 -0.08257 -0.00335 0.00309 0.04794 0.00629 -0.00707 0.00400 -0.07062 -0.03784 -0.02737 -0.00381 0.04364 0.00365 0.00455 -0.06825 0.00920 -0.05989 -0.00685 0.02658 0.00053 0.00129 -0.01460 -0.00714 -0.00403 -0.01416 -0.00810 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 0.74384 1.22400 0.97495 1.00951 1.09354 0.92453 1.80284 1.78146 1.80295 0.22706 0.22890 0.22758 0.92671 0.65315 0.92285 0.94893 0.56352 0.97091 0.74111 1.22723 0.97939 1.00540 1.10684 0.86905 1.79169 1.79574 1.80645 0.21124 0.21046 0.20924 0.62068 0.67533 0.80572 0.33830 0.45740 0.81291 1.13231 0.85939 0.94287 0.90568 1.00000 1.30736 1.12699 0.18650 0.41915 0.36114 1.13236 0.85939 0.95362 0.88953 0.99033 1.18413 1.27024 0.22025 0.41719 0.51313 1.13256 0.85913 0.97788 0.85914 1.29376 1.04268 1.03150 0.45788 0.20890 0.37861 1.15925 0.83107 0.83942 0.65778 1.04801 0.99013 1.04230 0.24104 0.09773 0.20387 1.15987 0.83030 0.89446 0.76469 0.99770 0.96574 0.92838 0.29468 0.09143 0.16962 1.17426 0.81427 0.73445 0.64475 0.87792 0.80907 0.97269 0.06873 0.08703 0.20412 1.17447 0.81410 0.75188 0.62804 0.82837 0.94634 0.79412 0.04271 0.16391 0.10464 1.17439 0.81405 0.75280 0.50025 0.81425 0.85706 0.86494 0.02895 0.00467 0.25154 1.17437 0.81433 0.76291 0.43027 0.91412 0.82399 0.86443 0.17685 0.01295 0.18186 1.17438 0.81439 0.77702 0.40083 0.82158 0.88639 0.87564 0.16182 0.13977 0.15186 1.17440 0.81408 0.74384 0.56362 0.92333 0.75905 0.88814 0.03665 -0.08512 0.25021 1.17433 0.81407 0.74426 0.61465 0.82841 0.91195 0.87036 -0.03605 -0.00196 0.29931 1.17438 0.81406 0.75545 0.51181 0.93146 0.90772 0.77275 0.09511 0.00322 0.19075 1.17439 0.81429 0.76274 0.49515 0.82770 0.94093 0.83119 0.15420 0.17150 0.15103 1.17460 0.81395 0.80473 0.19695 0.83259 0.87417 0.74733 0.07012 0.12386 0.15946 0.50738 0.23668 0.50944 0.26955 0.51049 0.25294 0.51029 0.24925 0.50897 0.21318 0.51250 0.23179 0.50343 0.19311 0.51354 0.23253 0.47133 0.13751 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl S O O O N N C C C C C C C C C C H H H H H H H H H -0.027221 0.335818 -0.241378 -0.430167 -0.242039 -0.110596 -0.096879 -0.387280 -0.248591 -0.062903 -0.156078 -0.203672 -0.068197 -0.219321 -0.156718 -0.323111 0.202227 0.255944 0.221007 0.236573 0.240455 0.277850 0.255717 0.303464 0.253930 0.391165 0.00000 -8.66542341e-01 -1.95614148e+00 2.97972861e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2025 -4.9720 0.7574 5.4905 -119.1664 -118.7653 -111.7987 -14.3514 -3.7199 -5.6029 -2.5896 -2.1885 4.7781 -14.3514 -3.7199 -5.6029 -211.5753 25.0590 9.2821 41.5606 -54.0592 1.5359 21.0146 16.4554 -0.0105 -29.2259 -6670.8257 -1998.3953 -259.6174 -684.7000 -195.1014 -20.3779 22.7658 -58.7518 42.3129 -1548.3751 -1171.4242 -371.8277 -66.8340 -80.6183 -58.5481 0 -1578.6545225 4.459E-9 1.767E-5 -1.9252861,-1.6270867,3.5523727,-10.6699317,-2.7656514,-4.1655869 C01 [X(C10H9Cl1N2O3S1)] -0.8665423 -1.9561415 0.2979729 @ 0.000010521 -0.000004542 -0.000000006 0.000015878 -0.000009914 0.000003023 0.000048219 -0.000068734 -0.000005386 0.000002533 0.000007858 0.000000444 -0.000004370 -0.000018197 0.000006366 -0.000013216 0.000020801 0.000029941 -0.000007639 -0.000020672 -0.000004237 0.000023051 0.000006794 0.000005955 -0.000032858 0.000034683 -0.000019761 -0.000051865 0.000032924 0.000035464 0.000006124 0.000014261 0.000009519 0.000019168 0.000010248 -0.000024519 0.000004579 0.000018170 -0.000034351 -0.000025754 -0.000011956 0.000002144 0.000014429 -0.000005561 0.000014920 -0.000012312 0.000000454 0.000002276 0.000003289 0.000001445 -0.000024832 0.000008641 -0.000009911 -0.000005959 -0.000009232 0.000012123 0.000000070 0.000009058 0.000004010 -0.000002340 -0.000002586 -0.000005682 0.000006910 0.000002860 -0.000003790 -0.000000398 -0.000006423 0.000004609 0.000006226 -0.000000060 0.000001596 -0.000002270 -0.000003801 0.000003045 0.000003836 0.000001767 -0.000014062 -0.000003031 263.6365999999999 AuxInfo=1/0/N:16,11,8,9,15,12,13,14,17,10,1,7,6,4,5,3,2/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,15.1/rA:26ClSOOO1NN2CCC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;s6;s3s8;s2s3;s6;s6s7;s1s10;s2;s13s14;s7s11;s4s5s14;s8;s8;s9;s9;s11;s12;s15;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000124652 EM64L-G09RevD.01 26-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H9ClN2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 263.6365999999999 0 1 AuxInfo=1/0/N:16,11,8,9,15,12,13,14,17,10,1,7,6,4,5,3,2/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,15.1/rA:26ClSOOO1NN2CCC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;s6;s3s8;s2s3;s6;s6s7;s1s10;s2;s13s14;s7s11;s4s5s14;s8;s8;s9;s9;s11;s12;s15;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28338.inp" -scrdir="/scratch/" chk=000124652-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 000124652 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 35 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000070 0.000022 0.097772 0.028839 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.244949e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1355.3972129337 204 468 204 70 70 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 263.6365999999999 AuxInfo=1/0/N:16,11,8,9,15,12,13,14,17,10,1,7,6,4,5,3,2/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,15.1/rA:26ClSOOO1NN2CCC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;s6;s3s8;s2s3;s6;s6s7;s1s10;s2;s13s14;s7s11;s4s5s14;s8;s8;s9;s9;s11;s12;s15;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.412049 0.000000 3.294228 2.751742 0.000000 5.608565 4.059115 6.220629 0.000000 6.483822 3.121735 5.828162 2.335720 0.000000 5.929620 5.056916 3.059714 8.933332 8.085403 0.000000 8.071492 6.387579 5.073770 10.331799 9.095090 2.271605 0.000000 4.732996 4.951561 2.428375 8.516746 8.050899 1.467620 3.682891 0.000000 3.514565 3.851428 1.502734 7.120764 6.854820 2.514418 4.592724 1.529824 0.000000 2.816715 1.816176 1.372076 4.858928 4.661798 4.296374 6.131662 3.711820 2.454010 0.000000 6.408241 4.639800 3.184792 8.680594 7.541950 1.404279 2.304810 2.569967 3.278545 4.297856 0.000000 7.080384 6.095972 4.347148 9.941247 8.989430 1.398348 1.345992 2.556124 3.575356 5.489065 2.250338 0.000000 1.808069 2.654876 2.511471 4.265871 4.758173 5.463277 7.393254 4.627724 3.242067 1.394403 5.626559 6.631661 0.000000 4.063600 1.807612 3.883269 2.370931 2.422947 6.580926 8.062792 6.194956 4.860521 2.547011 6.343044 7.636835 2.346553 0.000000 2.844159 2.668866 3.711919 2.858058 3.721294 6.624086 8.376329 5.939616 4.520974 2.376305 6.631850 7.739005 1.427554 1.391750 0.000000 7.703537 5.554308 4.483533 9.587070 8.220737 2.232190 1.406294 3.665404 4.433233 5.490398 1.396799 2.186280 6.841472 7.316852 7.750092 0.000000 5.401456 2.819421 5.270861 1.406260 1.256036 7.821251 9.097463 7.565793 6.255673 3.973586 7.453686 8.807472 3.768329 1.461817 2.573523 8.296529 0.000000 4.686009 5.225246 2.548386 8.738262 8.336713 2.118270 4.306321 1.105176 2.154263 3.885164 2.855796 3.307791 4.737224 6.423224 6.097517 4.078687 7.817428 0.000000 5.128497 5.878849 3.376726 9.270232 8.930950 2.091271 3.949957 1.104978 2.151200 4.558953 3.423319 2.643158 5.299794 7.007184 6.634938 4.288431 8.392376 1.784118 0.000000 2.790235 4.413715 2.130272 7.171784 7.261028 3.451220 5.560999 2.180673 1.105190 2.765419 4.321381 4.432139 3.069192 5.061346 4.419508 5.491958 6.496609 2.562420 2.417803 0.000000 4.041506 3.722821 2.130981 6.940944 6.560534 2.706466 4.384008 2.197227 1.105250 2.701356 3.445730 3.456678 3.503660 4.747478 4.569992 4.358618 6.040713 3.084177 2.625715 1.815282 0.000000 5.971766 4.044010 2.726077 8.056949 6.933953 2.181767 3.372860 2.870472 3.304625 3.755959 1.086101 3.284204 5.095475 5.734368 6.050730 2.276087 6.833655 2.865503 3.896289 4.296187 3.649823 0.000000 7.294640 6.804242 4.924023 10.485862 9.689360 2.186851 2.168589 2.865128 3.868262 6.041421 3.291150 1.088386 7.048341 8.220640 8.197454 3.246370 9.428223 3.686936 2.508420 4.529233 3.695454 4.277982 0.000000 3.084284 3.719830 4.693689 2.632918 4.155942 7.618693 9.412386 6.837729 5.396630 3.405913 7.691210 8.723759 2.234654 2.184447 1.090959 8.823477 2.906959 6.967353 7.455055 5.130033 5.454723 7.111621 9.120765 0.000000 8.512294 5.907583 5.234019 9.897223 8.321694 3.296426 2.177043 4.698025 5.377710 6.122540 2.239573 3.218159 7.507485 7.709453 8.296590 1.087388 8.551029 5.029004 5.367012 6.458017 5.271349 2.804867 4.239020 9.384711 0.000000 6.601819 4.777110 7.106892 0.994546 2.400311 9.740837 11.024248 9.404350 8.026994 5.760724 9.414215 10.712670 5.244503 3.225164 3.846271 10.248651 1.963222 9.641416 10.175668 8.124271 7.798471 8.786925 11.283664 3.602900 10.482923 0.000000 C10H9ClN2O3S 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 0 263.6365999999999 AuxInfo=1/0/N:16,11,8,9,15,12,13,14,17,10,1,7,6,4,5,3,2/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,15.1/rA:26ClSOOO1NN2CCC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;s6;s3s8;s2s3;s6;s6s7;s1s10;s2;s13s14;s7s11;s4s5s14;s8;s8;s9;s9;s11;s12;s15;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6057082 0.1861954 0.1464913 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= 8256 NPrTT= 41423 LenC2= 6900 LenP2D= 21821. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.72D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 191 191 193 193 193 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1578.34598381997 -1577.88540256149 0.460581258475 -1578.29983300804 -0.414430446547 -1578.54578114867 -0.245948140626 -1578.62674245624 -0.080961307577 -1578.65061324461 -0.023870788370 -1578.65318003717 -0.002566792560 -1578.65428918677 -0.001109149602 -1578.65442004411 -0.000130857340 -1578.65443026128 -0.000010217169 -1578.65450355028 -0.000073288993 -1578.65450299899 0.000000551287 -1578.65450397414 -0.000000975152 -1578.65450406519 -0.000000091052 -1578.65450415711 -0.000000091920 -1578.65450416206 -0.000000004949 -1578.65450416242 -0.000000000354 -1578.65450416246 -0.000000000045 -1578.65450416243 0.000000000032 -1578.65450416 19 1.573149587892e+03 -6.432489826993e+03 1.925288522005e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078195. IVT= 146230 IEndB= 146230 NGot= 939524096 MDV= 720753362 LenX= 720753362 LenY= 720711305 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222939955. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.16D-14 1.23D-09 XBig12= 4.27D+02 1.45D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.16D-14 1.23D-09 XBig12= 2.15D+02 3.44D+00. 78 vectors produced by pass 2 Test12= 1.16D-14 1.23D-09 XBig12= 1.54D+00 1.84D-01. 78 vectors produced by pass 3 Test12= 1.16D-14 1.23D-09 XBig12= 2.05D-03 5.38D-03. 71 vectors produced by pass 4 Test12= 1.16D-14 1.23D-09 XBig12= 1.34D-06 9.96D-05. 17 vectors produced by pass 5 Test12= 1.16D-14 1.23D-09 XBig12= 8.33D-11 1.07D-06. 3 vectors produced by pass 6 Test12= 1.16D-14 1.23D-09 XBig12= 2.31D-14 2.58D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 403 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 205.787 -12.161 184.761 -4.017 7.201 84.318 349.110 -18.542 414.380 -4.825 17.681 148.277 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1351.200S 2017-08-26T22:44:32.000+02:00 -100.73739 -88.15329 -18.83563 -18.82283 -18.77849 -14.06690 -13.98624 -10.05709 -10.02442 -9.99499 -9.99340 -9.97713 -9.97255 -9.95515 -9.95227 -9.93160 -9.91469 -9.21615 -7.75419 -7.04229 -7.02792 -7.02768 -5.77612 -5.77166 -5.76540 -1.02779 -1.01448 -0.94864 -0.94069 -0.85321 -0.82273 -0.80378 -0.73812 -0.70451 -0.69802 -0.67893 -0.62975 -0.60880 -0.55027 -0.54380 -0.53296 -0.52550 -0.50190 -0.49900 -0.45751 -0.45383 -0.43758 -0.43249 -0.41623 -0.41549 -0.41197 -0.40085 -0.38881 -0.38397 -0.37757 -0.36200 -0.36114 -0.35410 -0.34731 -0.34274 -0.31568 -0.30443 -0.28697 -0.28063 -0.25424 -0.24960 -0.24388 -0.23083 -0.21247 -0.20824 -0.11526 -0.06142 -0.03951 -0.02464 -0.01956 -0.00536 0.01698 0.02105 0.03369 0.05597 0.06872 0.07526 0.08620 0.10075 0.11259 0.12072 0.12936 0.13623 0.13971 0.14247 0.15513 0.15945 0.17289 0.19991 0.20431 0.20776 0.21355 0.22200 0.24208 0.24706 0.25123 0.25788 0.27253 0.29197 0.29750 0.29896 0.30354 0.31214 0.32542 0.33381 0.34081 0.34726 0.35176 0.36151 0.36921 0.37528 0.38241 0.38908 0.39580 0.41241 0.41832 0.42789 0.43262 0.44212 0.45548 0.46050 0.46404 0.47668 0.49746 0.52256 0.52835 0.54960 0.58001 0.58717 0.59172 0.60164 0.60563 0.61875 0.63638 0.64260 0.65336 0.67674 0.68509 0.70182 0.71533 0.75291 0.76674 0.77580 0.79592 0.81063 0.82030 0.82774 0.84139 0.84573 0.86095 0.87941 0.88952 0.90621 0.93037 0.96967 0.98392 1.00491 1.02214 1.03070 1.06442 1.07858 1.10333 1.11217 1.14988 1.16440 1.18294 1.23656 1.27098 1.30074 1.41971 1.48329 1.56057 1.68795 1.72794 5.06045 5.08806 5.20991 5.85383 5.87578 5.89493 7.45613 8.83469 22.24783 22.39213 22.40427 22.44506 22.46782 22.53096 22.57490 22.59037 22.63704 22.70544 31.43142 31.51004 41.43923 41.51406 41.52453 191.72602 217.74555 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl S O O O N N C C C C C C C C C C H H H H H H H H H -0.027201 0.335733 -0.241384 -0.430164 -0.242034 -0.110579 -0.096870 -0.387304 -0.248547 -0.062828 -0.156129 -0.203684 -0.068192 -0.219290 -0.156737 -0.323118 0.202213 0.255936 0.221012 0.236569 0.240429 0.277884 0.255729 0.303464 0.253926 0.391168 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl S O O O N N C C C C C C C C C C -0.027201 0.335733 -0.241384 -0.038997 -0.242034 -0.110579 -0.096870 0.089645 0.228451 -0.062828 0.121754 0.052045 -0.068192 -0.219290 0.146727 -0.069192 0.202213 0.00000 8.89037577e-01 1.95823808e+00 2.02082165e-01 2.05786711e+02 -1.21605450e+01 1.84761050e+02 -4.01653531e+00 7.20094811e+00 8.43184589e+01 -5.2868 -0.0018 -0.0011 -0.0007 2.0183 6.2994 12.7412 22.2424 41.6989 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.5520 21.9603 41.6935 54.7081 73.6828 88.6945 125.1839 142.8747 147.3505 175.0939 203.8961 223.3219 319.5820 329.6918 339.6543 351.6134 395.3944 433.9482 462.1881 503.4421 562.0016 585.2649 607.0273 618.5353 648.7697 655.5641 678.4800 702.6234 709.1462 734.2118 772.4589 805.7028 823.6085 849.7651 878.8653 879.6910 955.9173 960.8320 975.2709 1017.3726 1056.5755 1075.6552 1091.4603 1108.7953 1141.7941 1177.3678 1192.9562 1221.8762 1226.8148 1268.9915 1302.5277 1334.8744 1343.7220 1355.8038 1367.5630 1374.8609 1433.2176 1458.6096 1466.0089 1480.2494 1491.4987 1540.3461 1643.2734 3004.7634 3016.6899 3075.8178 3083.4012 3207.0784 3224.2233 3229.6839 3260.6932 3535.6276 7.0918 5.9927 4.7046 6.5754 12.3872 8.5239 9.9349 4.2492 4.0640 10.5790 5.9501 8.3207 12.9709 5.2860 2.6026 6.1339 22.9406 5.3078 4.1669 3.5713 1.3232 4.4045 4.9812 3.6822 3.2775 3.0925 5.1752 6.4725 6.8641 1.2992 1.3379 10.7643 5.1649 1.4054 6.3580 1.4077 2.3820 5.8749 2.8932 2.7715 1.6959 2.3436 2.1055 1.7948 2.7509 1.3035 1.9233 1.8248 1.2134 1.8730 4.0149 2.5873 4.7637 2.0653 1.6497 1.6572 1.8138 1.2565 1.5584 2.8393 5.3467 7.9473 8.6753 1.0564 1.0615 1.1030 1.1092 1.0965 1.0969 1.0928 1.1085 1.0644 0.0006 0.0017 0.0048 0.0116 0.0396 0.0395 0.0917 0.0511 0.0520 0.1911 0.1457 0.2445 0.7805 0.3385 0.1769 0.4468 2.1131 0.5889 0.5244 0.5333 0.2462 0.8889 1.0814 0.8300 0.8128 0.7831 1.4036 1.8826 2.0338 0.4126 0.4703 4.1171 2.0642 0.5979 2.8935 0.6418 1.2824 3.1956 1.6213 1.6901 1.1155 1.5976 1.4778 1.3001 2.1130 1.0646 1.6126 1.6052 1.0760 1.7770 4.0132 2.7163 5.0678 2.2368 1.8178 1.8456 2.1951 1.5750 1.9733 3.6655 7.0078 11.1098 13.8024 5.6193 5.6914 6.1483 6.2132 6.6447 6.7182 6.7158 6.9438 7.8395 1.8439 0.5476 1.5591 6.0374 1.1112 1.1439 3.4869 0.8825 2.9945 1.8729 0.9557 2.5366 2.6146 0.8039 1.5644 4.7427 2.8579 0.7492 19.9998 31.5017 104.9273 40.1048 21.9677 31.0311 0.1470 22.3767 6.5496 36.5012 23.6839 13.7993 100.1200 35.6514 87.4931 0.3605 11.2489 19.5224 36.5840 193.6607 15.9534 39.4529 30.3412 19.3881 339.6963 19.8807 11.0618 7.2242 87.3785 19.4436 8.7025 38.5335 15.1766 0.7989 77.3294 41.4956 42.5867 14.9040 45.8988 29.7224 53.2769 19.0540 300.4880 64.4112 325.9685 21.5911 22.7083 9.0138 17.4760 4.3435 2.7722 3.0263 1.2566 67.9299 17 16 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.05 0.04 0.10 -0.07 0.05 -0.11 0.00 0.11 -0.12 -0.10 -0.10 0.11 -0.14 -0.04 -0.05 0.05 -0.03 -0.04 0.21 -0.09 0.17 -0.04 0.01 -0.17 -0.04 0.15 -0.18 -0.02 0.07 -0.06 0.09 -0.08 0.04 0.12 -0.04 0.05 -0.01 0.03 0.03 -0.07 -0.01 0.00 -0.04 -0.02 0.07 0.19 -0.11 0.17 -0.11 -0.05 0.01 -0.08 -0.09 -0.21 -0.08 0.03 -0.24 -0.10 0.19 -0.28 0.01 0.25 -0.12 0.05 -0.08 -0.01 0.11 -0.01 0.01 -0.03 -0.05 0.15 0.25 -0.15 0.25 -0.12 -0.12 0.12 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