Gaussian 09 GINC-KIMIK2020 CBGUSER 000028728 EM64L-G09RevD.01 3-May-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 334.5458999999999 0 1 AuxInfo=1/0/N:15,16,12,13,17,11,18,19,14,1,2,3,10,9,8,7,5,6,4/E:(1,2)(3,4)(7,8)(11,12)(14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.2,14.2,15.2,17.1,18.1/rA:24ClClClSO1O1NN2N2N2C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;s4;s4;s4;;;;s4;s11;s11;s7s8s9;s12;s13;s1s15s16;s2s9s10;s3s8s10;s7;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20308.inp" -scrdir="/scratch/" chk=000028728.chk nprocshared=4 mem=7GB #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 000028728 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 35 35 32 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 3 3 3 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 4 4 4 7 7 8 8 9 9 10 10 11 11 12 12 13 13 15 15 16 16 17 18 19 5 6 7 11 14 20 14 19 14 18 18 19 12 13 15 21 16 22 17 23 17 24 1.7209 1.708 1.7076 1.4582 1.4578 1.723 1.7458 1.4381 1.0283 1.3375 1.3428 1.3377 1.3428 1.3428 1.3427 1.3947 1.3949 1.3948 1.0863 1.395 1.0863 1.3951 1.087 1.3948 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 7 4 4 14 14 14 18 4 4 12 11 11 15 11 11 16 7 7 8 12 12 17 13 13 17 1 1 15 2 2 9 3 3 8 4 4 4 4 4 4 7 7 7 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 6 7 11 7 11 11 14 20 20 19 18 19 12 13 13 15 21 21 16 22 22 8 9 9 17 23 23 17 24 24 15 16 16 9 10 10 8 10 10 118.7943 108.0782 107.7481 109.5454 108.6776 102.8121 118.0714 114.9518 112.88 112.9257 112.9215 113.3742 120.0035 119.9887 120.0078 119.9964 121.2926 118.7091 119.9979 121.3051 118.697 116.2645 116.2137 127.5218 120.0057 119.202 120.7922 119.9986 119.1954 120.806 119.9944 120.0119 119.9937 116.6902 116.6822 126.6276 116.6915 116.6792 126.6292 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 6 11 11 5 5 6 6 7 7 4 4 20 20 19 19 14 14 18 18 14 14 19 19 18 18 4 4 13 13 4 4 12 12 11 11 21 21 11 11 22 22 12 12 23 23 13 13 24 24 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 7 7 7 7 7 7 11 11 11 11 11 11 14 14 14 14 14 14 19 19 14 14 18 18 18 18 19 19 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 14 20 14 20 14 20 12 13 12 13 12 13 8 9 8 9 7 9 3 10 7 8 2 10 2 9 3 8 15 21 15 21 16 22 16 22 17 23 17 23 17 24 17 24 1 16 1 16 1 15 1 15 165.811 28.5763 -63.3794 159.3859 52.0397 -85.1949 -24.0121 156.0552 -153.9569 26.1104 90.0001 -89.9327 67.4562 -112.5105 -154.4718 25.5616 -179.9662 -0.004 179.9365 0.0171 179.9636 0.0013 -179.9323 -0.0113 179.9431 0.022 -179.9447 -0.0252 -179.9259 -0.4241 0.0069 179.5087 179.9292 0.005 -0.0035 -179.9277 -0.0109 179.8675 -179.5255 0.3529 0.0043 -179.9408 179.9304 -0.0146 179.9458 0.0117 0.0694 -179.8648 -179.9424 -0.0083 0.0017 179.9358 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 144 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 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 48615 LenC2= 8324 LenP2D= 25894. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 6.72D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00469 0.00855 0.01102 0.01654 0.01783 0.02100 0.02155 0.02156 0.02156 0.02157 0.02158 0.02161 0.02181 0.02432 0.02449 0.02485 0.04322 0.05272 0.06917 0.09694 0.10783 0.13099 0.14115 0.15925 0.15968 0.15999 0.16002 0.16913 0.20125 0.21203 0.21985 0.23171 0.23398 0.24720 0.24969 0.24998 0.25001 0.25006 0.25029 0.25613 0.26579 0.27498 0.31150 0.32773 0.34601 0.34880 0.35161 0.35184 0.35251 0.35321 0.41141 0.42371 0.42451 0.43134 0.45708 0.46470 0.46506 0.47518 0.51795 0.52275 0.55873 0.56478 0.57465 0.58972 0.68700 0.90536 RFO step: Lambda=-1.15595972D-06. 1 2 3 0.00158979 0.00000284 0.00000000 0.00001130 0.00001113 0.00001113 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 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 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 3.42621 3.39517 3.40604 3.06160 3.04430 3.57985 3.55023 2.57889 1.94219 2.60711 2.54064 2.60966 2.54253 2.57173 2.56211 2.65458 2.65317 2.66801 2.06802 2.66787 2.06506 2.66697 2.06563 2.66705 2.06539 2.13220 1.73562 1.90874 1.91004 1.92742 1.81623 2.17968 1.97420 2.08693 1.99053 1.99097 1.97166 2.03920 2.06913 2.17371 2.05191 2.11180 2.11929 2.04968 2.11226 2.12115 2.06756 2.04497 2.17036 2.07487 2.10374 2.10457 2.07744 2.10055 2.10519 2.07120 2.07329 2.13869 2.03653 2.02748 2.21915 2.02870 2.03089 2.22359 -3.09340 -0.26369 -0.83976 1.98995 1.22037 -2.23311 -0.25209 2.84062 -2.64575 0.44696 1.58931 -1.60116 -0.25735 2.90941 -3.06847 0.09829 -3.11569 -0.00121 -3.13863 0.00619 3.10596 -0.00884 -3.13287 0.01628 3.13700 -0.01211 -3.13866 -0.00030 3.10050 -0.02032 0.01104 -3.10978 -3.09768 0.05828 -0.00905 -3.13627 -0.00332 -3.13997 3.11740 -0.01925 -0.00058 -3.13899 3.12657 -0.01185 3.14014 -0.00585 -0.00641 3.13079 -3.13812 0.00788 0.00029 -3.13690 -0.00012 -0.00012 -0.00018 -0.00009 0.00020 -0.00014 -0.00002 -0.00009 -0.00014 -0.00008 0.00014 0.00007 0.00014 0.00004 0.00005 0.00002 0.00000 0.00015 0.00001 0.00013 0.00004 0.00006 0.00002 0.00007 0.00003 -0.00007 -0.00001 -0.00002 0.00000 0.00005 0.00006 -0.00008 -0.00002 0.00011 0.00014 0.00009 0.00004 -0.00007 0.00002 0.00005 -0.00002 0.00005 -0.00003 -0.00003 0.00004 -0.00001 0.00007 0.00004 -0.00011 0.00001 -0.00002 0.00001 0.00003 -0.00004 0.00001 0.00002 0.00002 -0.00004 0.00003 0.00004 -0.00006 0.00006 0.00003 -0.00010 0.00001 0.00004 -0.00008 -0.00004 0.00001 0.00005 -0.00002 -0.00003 0.00005 0.00003 -0.00001 -0.00002 0.00000 -0.00003 -0.00001 -0.00004 -0.00006 -0.00002 -0.00014 0.00008 0.00005 0.00002 0.00016 -0.00007 -0.00012 0.00011 0.00010 -0.00012 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 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 0.00001 -0.00020 -0.00010 -0.00001 -0.00010 -0.00035 0.00038 -0.00014 -0.00023 -0.00009 0.00003 -0.00002 0.00007 -0.00009 0.00010 -0.00004 0.00002 0.00000 -0.00001 -0.00001 -0.00004 -0.00001 0.00001 0.00001 0.00003 0.00001 0.00000 -0.00015 -0.00026 -0.00037 0.00001 0.00094 -0.00003 -0.00005 0.00066 0.00002 0.00003 -0.00004 -0.00008 0.00010 -0.00004 0.00000 0.00004 -0.00004 0.00003 0.00002 -0.00005 -0.00008 0.00014 -0.00007 0.00006 -0.00005 -0.00001 0.00004 -0.00004 0.00000 0.00005 0.00003 -0.00008 0.00004 -0.00006 0.00003 -0.00005 0.00000 0.00004 -0.00252 0.00042 -0.00279 0.00015 -0.00246 0.00048 -0.00053 -0.00092 -0.00029 -0.00069 -0.00038 -0.00078 0.00300 0.00293 -0.00004 -0.00011 -0.00049 -0.00041 -0.00137 0.00051 0.00081 0.00073 0.00143 -0.00123 -0.00135 0.00129 0.00099 -0.00090 -0.00038 -0.00036 0.00004 0.00006 0.00042 0.00059 -0.00001 0.00016 -0.00007 -0.00009 -0.00009 -0.00011 0.00001 0.00004 -0.00016 -0.00012 0.00004 0.00007 0.00006 0.00010 -0.00001 -0.00004 -0.00004 -0.00008 -0.00022 -0.00027 -0.00055 0.00005 0.00059 -0.00068 0.00008 0.00000 -0.00023 -0.00022 0.00021 0.00002 0.00031 -0.00004 0.00009 -0.00006 -0.00006 0.00033 0.00001 0.00031 0.00007 0.00006 0.00001 0.00004 0.00004 -0.00076 0.00007 0.00018 0.00058 0.00044 -0.00054 -0.00024 0.00011 0.00041 0.00050 0.00026 0.00023 -0.00021 -0.00010 0.00030 -0.00013 0.00032 -0.00020 -0.00024 0.00028 -0.00003 0.00030 0.00007 -0.00036 -0.00003 -0.00006 0.00009 0.00009 -0.00021 0.00012 -0.00003 0.00003 0.00000 0.00004 0.00017 -0.00022 0.00027 0.00014 -0.00041 0.00039 0.00144 -0.00017 0.00088 0.00032 0.00137 0.00052 0.00029 0.00101 0.00079 0.00043 0.00021 -0.00240 -0.00288 -0.00345 -0.00392 -0.00144 -0.00092 -0.00083 0.00136 0.00056 0.00004 0.00088 0.00061 -0.00054 -0.00027 0.00138 -0.00081 -0.00023 -0.00008 0.00003 0.00017 0.00042 -0.00005 0.00017 -0.00031 -0.00010 0.00024 -0.00024 0.00010 -0.00028 -0.00051 0.00020 -0.00003 0.00029 -0.00002 -0.00005 -0.00036 -0.00010 0.00021 0.00013 0.00044 -0.00042 -0.00037 -0.00056 -0.00005 0.00024 -0.00030 -0.00006 -0.00023 -0.00032 -0.00019 0.00019 0.00009 0.00023 0.00006 0.00005 -0.00005 -0.00006 0.00032 0.00000 0.00027 0.00006 0.00008 0.00002 0.00007 0.00005 -0.00076 -0.00008 -0.00007 0.00021 0.00044 0.00040 -0.00021 0.00013 0.00113 0.00053 0.00028 0.00018 -0.00029 0.00000 0.00026 -0.00013 0.00036 -0.00023 -0.00021 0.00030 -0.00009 0.00023 0.00021 -0.00042 0.00002 -0.00011 0.00009 0.00013 -0.00025 0.00012 0.00001 0.00006 -0.00008 0.00008 0.00012 -0.00019 0.00022 0.00014 -0.00038 -0.00213 0.00186 -0.00297 0.00103 -0.00214 0.00185 -0.00001 -0.00063 0.00072 0.00010 0.00005 -0.00057 0.00059 0.00003 -0.00346 -0.00402 -0.00193 -0.00132 -0.00220 0.00187 0.00137 0.00076 0.00230 -0.00062 -0.00189 0.00102 0.00237 -0.00171 -0.00061 -0.00044 0.00006 0.00023 0.00085 0.00054 0.00016 -0.00015 -0.00017 0.00015 -0.00033 -0.00001 -0.00027 -0.00046 0.00004 -0.00015 0.00033 0.00006 0.00002 -0.00026 -0.00011 0.00017 0.00009 0.00036 3.42579 3.39481 3.40547 3.06155 3.04454 3.57955 3.55016 2.57866 1.94187 2.60692 2.54083 2.60975 2.54276 2.57179 2.56216 2.65453 2.65311 2.66833 2.06802 2.66815 2.06511 2.66705 2.06565 2.66712 2.06544 2.13143 1.73555 1.90866 1.91024 1.92786 1.81664 2.17947 1.97433 2.08806 1.99106 1.99126 1.97184 2.03891 2.06913 2.17397 2.05178 2.11216 2.11905 2.04947 2.11256 2.12107 2.06779 2.04518 2.16993 2.07489 2.10363 2.10465 2.07757 2.10030 2.10531 2.07121 2.07335 2.13861 2.03662 2.02760 2.21896 2.02892 2.03103 2.22322 -3.09553 -0.26183 -0.84273 1.99098 1.21823 -2.23125 -0.25210 2.83999 -2.64503 0.44706 1.58936 -1.60173 -0.25676 2.90944 -3.07193 0.09427 -3.11762 -0.00254 -3.14083 0.00807 3.10732 -0.00807 -3.13056 0.01566 3.13511 -0.01109 -3.13629 -0.00201 3.09989 -0.02076 0.01110 -3.10955 -3.09684 0.05882 -0.00889 -3.13642 -0.00349 -3.13982 3.11707 -0.01926 -0.00085 -3.13946 3.12661 -0.01200 3.14047 -0.00579 -0.00639 3.13053 -3.13822 0.00805 0.00038 -3.13654 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000201 0.000067 0.008828 0.001590 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.720339e-06 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 1 2 3 4 4 4 4 7 7 8 8 9 9 10 10 11 11 12 12 13 13 15 15 16 16 17 18 19 5 6 7 11 14 20 14 19 14 18 18 19 12 13 15 21 16 22 17 23 17 24 1.8131 1.7966 1.8024 1.6201 1.611 1.8944 1.8787 1.3647 1.0278 1.3796 1.3445 1.381 1.3454 1.3609 1.3558 1.4047 1.404 1.4118 1.0943 1.4118 1.0928 1.4113 1.0931 1.4113 1.093 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 5 5 5 6 6 7 4 4 14 14 14 18 4 4 12 11 11 15 11 11 16 7 7 8 12 12 17 13 13 17 1 1 15 2 2 9 3 3 8 4 4 4 4 4 4 7 7 7 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 6 7 11 7 11 11 14 20 20 19 18 19 12 13 13 15 21 21 16 22 22 8 9 9 17 23 23 17 24 24 15 16 16 9 10 10 8 10 10 122.1658 99.4439 109.3625 109.437 110.4329 104.0625 124.8865 113.1134 119.5725 114.0492 114.0745 112.9677 116.8378 118.5525 124.5446 117.5659 120.997 121.4261 117.4379 121.0238 121.5331 118.4623 117.1681 124.3524 118.8814 120.5352 120.5828 119.0286 120.3528 120.6184 118.671 118.7905 122.538 116.6848 116.166 127.1479 116.2359 116.3613 127.4025 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 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 5 5 6 6 11 11 5 5 6 6 7 7 4 4 20 20 19 19 14 14 18 18 14 14 19 19 18 18 4 4 13 13 4 4 12 12 11 11 21 21 11 11 22 22 12 12 23 23 13 13 24 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 7 7 7 7 7 7 11 11 11 11 11 11 14 14 14 14 14 14 19 19 14 14 18 18 18 18 19 19 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 14 20 14 20 14 20 12 13 12 13 12 13 8 9 8 9 7 9 3 10 7 8 2 10 2 9 3 8 15 21 15 21 16 22 16 22 17 23 17 23 17 24 17 24 1 16 1 16 1 15 1 -177.2387 -15.1083 -48.1148 114.0156 69.922 -127.9475 -14.4438 162.7555 -151.5905 25.6088 91.0609 -91.7398 -14.745 166.6969 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23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74382 1.22403 0.97451 1.00976 1.09169 0.92242 1.79714 1.78854 1.80299 0.22744 0.22795 0.22691 0.85587 0.74858 0.93091 0.82130 0.63547 0.93558 0.74385 1.22398 0.97500 1.00896 1.10544 0.89198 1.80240 1.78798 1.79780 0.22681 0.22761 0.22698 0.92475 0.74505 0.86852 0.92005 0.59981 0.80917 0.74385 1.22398 0.97504 1.00893 1.10640 0.89065 1.79536 1.80453 1.78822 0.22738 0.22621 0.22775 0.83487 0.95704 0.74630 0.77748 0.92530 0.61791 0.74091 1.22757 0.97514 1.00606 1.15031 0.41152 1.79843 1.80051 1.79994 0.20832 0.20798 0.20740 0.73408 0.75635 0.75299 0.39748 0.41651 0.28327 1.13257 0.85901 0.96118 1.02138 1.12150 1.12241 1.15335 0.38654 0.37560 0.40413 1.13259 0.85897 0.96478 1.02177 1.19958 1.20353 0.98692 0.41055 0.42946 0.28432 1.15931 0.83085 0.82502 0.83651 1.02054 1.09112 0.96757 0.31301 0.33098 0.20958 1.15975 0.83020 0.89664 0.72229 0.87975 1.09570 0.97178 0.08888 0.15705 0.07607 1.15972 0.83027 0.89340 0.70668 0.97344 0.91499 1.06761 0.23379 -0.10700 0.25480 1.15973 0.83029 0.89432 0.69543 0.95724 1.06426 0.92738 0.20610 0.12669 0.00402 1.17421 0.81384 0.74548 0.52753 0.88431 0.86558 0.92736 0.12362 0.00120 0.07923 1.17436 0.81401 0.75616 0.53307 0.83754 0.89223 0.89664 0.06634 0.06900 0.18475 1.17435 0.81401 0.75643 0.52266 0.87371 0.87339 0.88337 0.19459 -0.00964 0.13279 1.17435 0.81418 0.78438 0.27789 0.82763 0.86598 0.86356 0.13960 0.00929 0.19575 1.17435 0.81406 0.75511 0.50620 0.87663 0.87407 0.88247 0.19223 0.01189 0.07434 1.17435 0.81405 0.75399 0.51159 0.84579 0.89425 0.89433 0.03116 0.10623 0.14682 1.17439 0.81396 0.75789 0.61647 0.85631 0.81717 0.92173 0.10079 0.01741 0.09396 1.17432 0.81419 0.78699 0.44111 0.84150 0.87718 0.86789 0.22924 0.06547 0.16961 1.17431 0.81420 0.78645 0.44728 0.83764 0.89623 0.85496 0.15031 0.24822 0.07541 0.47867 0.16250 0.51173 0.20369 0.51181 0.19263 0.51321 0.21712 0.51324 0.21518 1.2518 -3.9602 -1.7472 4.5059 -134.9895 -159.5457 -131.4161 -4.8916 0.2925 -5.7324 6.9943 -17.5619 10.5676 -4.8916 0.2925 -5.7324 34.0524 0.5092 -16.6128 0.2072 26.2726 -27.6337 9.4056 15.0232 -12.7093 5.1597 -4933.6116 -3171.5598 -1183.7471 18.4504 -21.9381 -4.2343 -8.0852 28.5309 -77.7225 -1417.4136 -985.3397 -705.5412 12.5762 64.5427 12.9984 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334.5458999999999 AuxInfo=1/0/N:15,16,12,13,17,11,18,19,14,1,2,3,10,9,8,7,5,6,4/E:(1,2)(3,4)(7,8)(11,12)(14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.2,14.2,15.2,17.1,18.1/rA:24ClClClSO1O1NN2N2N2C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;s4;s4;s4;;;;s4;s11;s11;s7s8s9;s12;s13;s1s15s16;s2s9s10;s3s8s10;s7;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.425397 0.000000 7.118879 5.374914 0.000000 6.434280 6.803237 5.504507 0.000000 7.112149 7.648500 7.079506 1.620130 0.000000 7.154720 7.113748 5.175877 1.610975 2.828255 0.000000 7.178428 5.027095 5.040441 1.894375 2.687128 2.866179 0.000000 6.729987 4.506358 2.683030 3.144157 4.594161 3.270034 2.358031 0.000000 8.471571 2.685014 4.510567 4.137477 4.987723 4.631182 2.343181 2.441436 0.000000 8.434246 2.690055 2.693884 5.424558 6.707461 5.474479 4.100686 2.420778 2.423571 0.000000 4.556663 7.432291 5.218235 1.878699 2.858774 2.870181 2.974505 3.369061 4.908216 5.698807 0.000000 4.095358 8.173002 6.371867 2.808153 3.082123 4.078744 3.724650 4.509409 5.681258 6.684558 1.404742 0.000000 4.097551 7.559727 4.317271 2.832340 4.121490 3.182409 3.754423 3.185001 5.259290 5.426979 1.403996 2.486207 0.000000 7.377901 3.948315 3.947581 2.899706 4.003653 3.405980 1.364690 1.379623 1.380974 2.736333 3.602670 4.521842 3.931040 0.000000 2.781064 8.984881 6.724154 4.124991 4.477854 5.227611 4.948920 5.312626 6.665655 7.349950 2.408780 1.411850 2.855849 5.538401 0.000000 2.782779 8.434665 4.832668 4.140238 5.243376 4.564545 4.971178 4.252129 6.312225 6.234632 2.406450 2.852713 1.411779 5.070064 2.475138 0.000000 1.813072 9.082072 6.032318 4.621342 5.360155 5.396294 5.439043 5.179358 6.917048 7.127749 2.743595 2.431025 2.432840 5.742834 1.411302 1.411342 0.000000 8.865152 1.796647 3.930163 5.179998 6.213601 5.455425 3.532930 2.709805 1.345449 1.360900 5.730293 6.584538 5.791388 2.287616 7.409683 6.718965 7.445691 0.000000 7.357676 3.921579 1.802397 4.483543 5.923721 4.442046 3.540801 1.344450 2.708191 1.355809 4.586294 5.685029 4.160221 2.285317 6.319611 4.999859 6.000681 2.265004 0.000000 7.912341 5.079132 5.962569 2.484659 2.665160 3.521548 1.027764 3.290980 2.526860 4.689516 3.730890 4.234111 4.681060 2.074390 5.514882 5.863523 6.186393 3.856754 4.357412 0.000000 4.972186 8.332960 7.172554 2.911755 2.595910 4.365879 3.731281 5.041505 5.798736 7.153922 2.180429 1.094348 3.468159 4.759706 2.191369 3.946534 3.435673 6.851356 6.274242 3.977934 0.000000 4.973667 7.218658 3.574289 2.953610 4.460237 2.777804 3.767479 2.721733 5.027638 4.918505 2.178732 3.467163 1.092781 3.704979 3.948282 2.191117 3.436271 5.424618 3.584068 4.761550 4.355685 0.000000 2.910774 9.709854 7.726904 4.988653 5.069021 6.190595 5.739489 6.288484 7.439513 8.237198 3.410587 2.180901 3.948785 6.399636 1.093085 3.460407 2.180912 8.219384 7.279351 6.178996 2.537878 5.041313 0.000000 2.914237 8.794176 4.604909 5.010441 6.228205 5.186695 5.771032 4.654686 6.872071 6.413686 3.407350 3.945552 2.178788 5.672528 3.460546 1.092957 2.181221 7.094146 5.163431 6.718013 5.039428 2.535641 4.355398 0.000000 0.3483554 0.1421693 0.1195579 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= 219 220 220 220 220 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 48615 LenC2= 8047 LenP2D= 24785. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 8.31D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 215 215 215 215 215 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -2491.51094789093 -2491.00971212279 0.501235768146 -2491.71926885482 -0.709556732034 -2491.99443659074 -0.275167735918 -2492.10800764563 -0.113571054891 -2492.13684649622 -0.028838850592 -2492.14431274098 -0.007466244758 -2492.14502650066 -0.000713759681 -2492.14528815714 -0.000261656478 -2492.14529600718 -0.000007850044 -2492.14529984984 -0.000003842658 -2492.14536895212 -0.000069102278 -2492.14536971117 -0.000000759050 -2492.14536924744 0.000000463727 -2492.14537008409 -0.000000836651 -2492.14537010214 -0.000000018047 -2492.14537010406 -0.000000001925 -2492.14537010437 -0.000000000306 -2492.14537010437 0.000000000001 -2492.14537010438 -0.000000000012 -2492.14537010 20 2.486486778761e+03 -9.836940533708e+03 2.884724453058e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777312. IVT= 182854 IEndB= 182854 NGot= 939524096 MDV= 574071337 LenX= 574071337 LenY= 574017072 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.92487969e-01 -1.55808191e+00 -6.87402233e-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 17 17 17 16 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 0.021865820 -0.034480967 0.005574604 0.001458461 -0.035675021 -0.020898626 -0.023097225 0.002544500 0.033458496 -0.010215060 -0.074419498 -0.014744631 0.083749605 0.100756602 -0.100398071 -0.059192004 0.045281188 0.140472497 -0.048602270 -0.036147889 -0.027465106 -0.006663167 0.005276974 0.013323989 0.002995916 -0.011841295 -0.014495490 -0.005367845 -0.010527695 0.001928560 0.022726308 -0.041265998 0.006073133 0.002797159 0.004098781 -0.009978395 -0.008675536 -0.000780997 0.007217775 0.025940552 0.053102814 -0.016916581 0.007255998 0.000770699 -0.008653791 -0.004598054 -0.004131483 0.009807576 -0.013494387 0.021172800 -0.003375217 -0.002477436 0.008915786 0.002762476 0.008841831 0.001930604 -0.006279904 0.003663878 0.000783550 0.000257961 0.000544892 0.005852314 -0.003202910 -0.003526328 0.004768003 0.004295936 0.003825043 -0.002321257 -0.002291760 0.000243851 -0.003662519 0.003527478 0.140472497 0.032533549 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2492.23980537511 -2492.23984540645 -0.000040031337 -2492.23984232242 0.000003084022 -2492.23984612658 -0.000003804158 -2492.23984631408 -0.000000187501 -2492.23984647235 -0.000000158263 -2492.23984648381 -0.000000011467 -2492.23984648530 -0.000000001486 -2492.23984648548 -0.000000000177 -2492.23984648557 -0.000000000089 -2492.23984649 10 2.484272483306e+03 -9.629301568809e+03 2.782833071555e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777312. IVT= 182854 IEndB= 182854 NGot= 939524096 MDV= 574071337 LenX= 574071337 LenY= 574017072 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74384 1.22400 0.97478 1.01016 1.09240 0.92779 1.79437 1.79179 1.80113 0.22793 0.22826 0.22735 0.81712 0.78283 0.90368 0.79340 0.75228 0.91902 0.74387 1.22396 0.97521 1.00942 1.10382 0.90302 1.79026 1.80084 1.79575 0.22807 0.22731 0.22748 0.76622 0.90041 0.83822 0.70524 0.91082 0.79571 0.74386 1.22397 0.97518 1.00948 1.10217 0.90532 1.80331 1.79951 1.78406 0.22703 0.22748 0.22854 0.93300 0.88281 0.68722 0.95128 0.89130 0.58821 0.74106 1.22734 0.97821 1.00461 1.14996 0.57524 1.79628 1.79732 1.79633 0.20949 0.20907 0.20822 0.68773 0.70313 0.70161 0.44003 0.46389 0.30258 1.13288 0.85885 0.98310 1.01539 1.12865 1.12559 1.00559 0.44373 0.43180 0.38780 1.13290 0.85882 0.98728 1.01703 1.13242 1.15754 0.96244 0.43229 0.43669 0.34305 1.15936 0.83090 0.82633 0.82210 1.01900 1.05033 0.97058 0.29896 0.33818 0.28450 1.15970 0.83033 0.88666 0.72063 1.04447 0.92262 0.98236 0.23172 0.15024 0.08204 1.15974 0.83033 0.88959 0.72166 0.89539 0.93759 1.10507 -0.00864 0.16775 0.27819 1.15976 0.83030 0.89321 0.71647 1.01647 0.99504 0.92098 0.16168 0.26883 -0.08165 1.17445 0.81391 0.75328 0.56103 0.84881 0.81165 0.91375 0.07609 0.08336 0.01549 1.17439 0.81406 0.75754 0.54467 0.85370 0.84770 0.91045 0.01676 0.12088 0.19402 1.17441 0.81402 0.76275 0.53219 0.91088 0.82339 0.87249 0.13749 0.06266 0.07107 1.17443 0.81431 0.79087 0.19402 0.84457 0.82212 0.86783 0.03300 0.08647 0.15900 1.17439 0.81410 0.75586 0.52280 0.90225 0.83655 0.87519 0.17946 0.08179 0.03598 1.17438 0.81409 0.75570 0.53051 0.85586 0.85023 0.90886 -0.00866 0.14569 0.17051 1.17453 0.81398 0.75660 0.63762 0.83786 0.78809 0.90015 0.05186 0.09492 0.05032 1.17443 0.81425 0.77807 0.48472 0.83505 0.82733 0.86190 0.10568 0.21331 0.15027 1.17442 0.81427 0.77794 0.47855 0.86364 0.82621 0.83745 0.22765 0.19068 0.02604 0.47279 0.14736 0.50472 0.19809 0.50263 0.19161 0.50857 0.21706 0.50834 0.21536 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 Cl Cl Cl S O O N N N N C C C C C C C C C H H H H H -0.012137 0.054379 0.036269 1.007907 -0.513387 -0.460441 -0.600260 -0.010772 0.023341 0.118922 -0.051829 -0.234162 -0.161342 0.213375 -0.178381 -0.197177 -0.105947 -0.245008 -0.216828 0.379848 0.297199 0.305753 0.274373 0.276305 0.00000 1.32967522e+00 -6.79858322e-01 -2.42234420e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3797 -1.7280 -0.6157 3.8455 -141.6729 -153.7081 -134.7605 -6.9485 -1.8490 -1.4430 1.7076 -10.3276 8.6200 -6.9485 -1.8490 -1.4430 116.7290 23.4867 15.8056 8.2597 45.5384 -18.2075 30.5975 12.3970 -0.4659 6.9859 -7215.2836 -2336.5195 -1836.3357 -198.4225 -899.9074 -173.2208 348.8799 -800.6437 291.5388 -1632.9227 -1521.2799 -681.2900 151.8928 -219.1376 -52.0740 0 -2492.2398465 8.575E-9 1.337E-4 1.2695578,-7.6783348,6.408777,-5.16604,-1.3746603,-1.072836 C01 [X(C9H5Cl3N4O2S1)] 1.3296752 -0.6798583 -0.2422344 @ -0.000074215 0.000076957 -0.000036079 0.000142698 -0.000026732 0.000034045 0.000021355 0.000005587 -0.000201371 0.000029776 -0.000284386 -0.000232526 -0.000042649 -0.000006966 0.000087754 -0.000074592 0.000169755 0.000121006 -0.000148356 0.000185044 -0.000084397 0.000007403 -0.000037033 -0.000275055 0.000078078 -0.000025824 0.000003851 0.000132854 -0.000102161 -0.000099674 0.000022430 -0.000072438 0.000024673 -0.000120676 0.000176602 -0.000085610 -0.000109236 0.000117088 -0.000044577 0.000384076 0.000054372 0.000064820 0.000074273 -0.000074621 0.000024396 0.000063235 -0.000053562 0.000000391 0.000132504 -0.000170198 0.000072026 -0.000439166 0.000102008 -0.000023263 -0.000183538 0.000050497 0.000495957 0.000106286 -0.000058903 0.000110499 0.000036866 -0.000016848 -0.000012918 -0.000028132 -0.000012657 0.000038821 0.000010919 0.000000006 -0.000017533 -0.000022191 0.000004416 0.000034764 334.5458999999999 AuxInfo=1/0/N:15,16,12,13,17,11,18,19,14,1,2,3,10,9,8,7,5,6,4/E:(1,2)(3,4)(7,8)(11,12)(14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.2,14.2,15.2,17.1,18.1/rA:24ClClClSO1O1NN2N2N2C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;s4;s4;s4;;;;s4;s11;s11;s7s8s9;s12;s13;s1s15s16;s2s9s10;s3s8s10;s7;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000028728 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C9H5Cl3N4O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 334.5458999999999 0 1 AuxInfo=1/0/N:15,16,12,13,17,11,18,19,14,1,2,3,10,9,8,7,5,6,4/E:(1,2)(3,4)(7,8)(11,12)(14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.2,14.2,15.2,17.1,18.1/rA:24ClClClSO1O1NN2N2N2C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;s4;s4;s4;;;;s4;s11;s11;s7s8s9;s12;s13;s1s15s16;s2s9s10;s3s8s10;s7;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20929.inp" -scrdir="/scratch/" chk=000028728-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 000028728 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 35 35 32 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 3 3 3 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000456 0.000151 0.086740 0.030602 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.180327e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1869.9560945071 232 524 232 85 85 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 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 0 334.5458999999999 AuxInfo=1/0/N:15,16,12,13,17,11,18,19,14,1,2,3,10,9,8,7,5,6,4/E:(1,2)(3,4)(7,8)(11,12)(14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.2,14.2,15.2,17.1,18.1/rA:24ClClClSO1O1NN2N2N2C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;s4;s4;s4;;;;s4;s11;s11;s7s8s9;s12;s13;s1s15s16;s2s9s10;s3s8s10;s7;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.425398 0.000000 7.118879 5.374915 0.000000 6.434280 6.803237 5.504507 0.000000 7.112150 7.648500 7.079506 1.620130 0.000000 7.154720 7.113748 5.175877 1.610975 2.828255 0.000000 7.178428 5.027095 5.040442 1.894374 2.687128 2.866179 0.000000 6.729987 4.506358 2.683031 3.144157 4.594161 3.270033 2.358031 0.000000 8.471572 2.685014 4.510568 4.137477 4.987723 4.631182 2.343181 2.441436 0.000000 8.434247 2.690055 2.693885 5.424558 6.707462 5.474479 4.100686 2.420778 2.423571 0.000000 4.556663 7.432291 5.218235 1.878698 2.858775 2.870181 2.974504 3.369060 4.908217 5.698807 0.000000 4.095358 8.173002 6.371867 2.808153 3.082123 4.078744 3.724650 4.509408 5.681258 6.684558 1.404742 0.000000 4.097551 7.559727 4.317271 2.832340 4.121491 3.182409 3.754423 3.185001 5.259290 5.426979 1.403996 2.486207 0.000000 7.377902 3.948315 3.947581 2.899706 4.003654 3.405980 1.364690 1.379623 1.380974 2.736333 3.602670 4.521842 3.931041 0.000000 2.781063 8.984881 6.724154 4.124992 4.477855 5.227612 4.948920 5.312626 6.665656 7.349951 2.408781 1.411850 2.855849 5.538401 0.000000 2.782779 8.434665 4.832668 4.140237 5.243376 4.564544 4.971177 4.252129 6.312226 6.234632 2.406450 2.852713 1.411778 5.070064 2.475138 0.000000 1.813072 9.082073 6.032319 4.621342 5.360155 5.396294 5.439043 5.179358 6.917049 7.127750 2.743595 2.431025 2.432840 5.742834 1.411301 1.411343 0.000000 8.865153 1.796647 3.930164 5.179998 6.213602 5.455425 3.532930 2.709805 1.345449 1.360900 5.730293 6.584538 5.791389 2.287616 7.409684 6.718965 7.445691 0.000000 7.357676 3.921579 1.802397 4.483543 5.923722 4.442046 3.540801 1.344451 2.708191 1.355809 4.586294 5.685029 4.160222 2.285317 6.319612 4.999859 6.000681 2.265004 0.000000 7.912341 5.079132 5.962569 2.484659 2.665160 3.521548 1.027764 3.290980 2.526860 4.689516 3.730890 4.234111 4.681060 2.074390 5.514882 5.863523 6.186393 3.856754 4.357412 0.000000 4.972186 8.332961 7.172555 2.911755 2.595911 4.365880 3.731280 5.041505 5.798736 7.153922 2.180429 1.094348 3.468160 4.759707 2.191369 3.946535 3.435673 6.851357 6.274243 3.977934 0.000000 4.973667 7.218658 3.574289 2.953611 4.460238 2.777805 3.767480 2.721734 5.027639 4.918505 2.178732 3.467163 1.092782 3.704979 3.948282 2.191117 3.436271 5.424618 3.584068 4.761551 4.355686 0.000000 2.910774 9.709853 7.726904 4.988653 5.069022 6.190595 5.739489 6.288484 7.439513 8.237198 3.410588 2.180901 3.948785 6.399636 1.093085 3.460408 2.180912 8.219384 7.279351 6.178995 2.537878 5.041313 0.000000 2.914238 8.794176 4.604908 5.010441 6.228205 5.186695 5.771032 4.654686 6.872072 6.413686 3.407350 3.945552 2.178787 5.672528 3.460546 1.092958 2.181222 7.094147 5.163431 6.718013 5.039428 2.535641 4.355399 0.000000 C9H5Cl3N4O2S 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 0 334.5458999999999 AuxInfo=1/0/N:15,16,12,13,17,11,18,19,14,1,2,3,10,9,8,7,5,6,4/E:(1,2)(3,4)(7,8)(11,12)(14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.2,14.2,15.2,17.1,18.1/rA:24ClClClSO1O1NN2N2N2C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;s4;s4;s4;;;;s4;s11;s11;s7s8s9;s12;s13;s1s15s16;s2s9s10;s3s8s10;s7;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.3483554 0.1421693 0.1195579 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 48615 LenC2= 8047 LenP2D= 24785. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 8.31D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 215 215 215 215 215 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -2491.57912142951 -2491.00836493891 0.570756490592 -2491.72450067256 -0.716135733648 -2491.79481444923 -0.070313776672 -2492.11251046417 -0.317696014936 -2492.16002880547 -0.047518341296 -2492.22639249702 -0.066363691555 -2492.23787652677 -0.011484029753 -2492.23921612602 -0.001339599241 -2492.23956424926 -0.000348123248 -2492.23958638203 -0.000022132765 -2492.23958911870 -0.000002736670 -2492.23966402907 -0.000074910375 -2492.23966282583 0.000001203240 -2492.23966439219 -0.000001566357 -2492.23966448649 -0.000000094298 -2492.23966466150 -0.000000175009 -2492.23966467212 -0.000000010623 -2492.23966467299 -0.000000000866 -2492.23966467309 -0.000000000106 -2492.23966467314 -0.000000000053 -2492.23966467 21 2.484273622173e+03 -9.629303699851e+03 2.782834318498e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777684. IVT= 183226 IEndB= 183226 NGot= 939524096 MDV= 574070965 LenX= 574070965 LenY= 574016700 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= 27028 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371602048. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.67D-14 1.33D-09 XBig12= 4.85D+02 6.53D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.67D-14 1.33D-09 XBig12= 1.83D+02 2.49D+00. 72 vectors produced by pass 2 Test12= 1.67D-14 1.33D-09 XBig12= 1.79D+00 1.54D-01. 72 vectors produced by pass 3 Test12= 1.67D-14 1.33D-09 XBig12= 4.42D-03 6.10D-03. 70 vectors produced by pass 4 Test12= 1.67D-14 1.33D-09 XBig12= 1.77D-06 1.05D-04. 27 vectors produced by pass 5 Test12= 1.67D-14 1.33D-09 XBig12= 4.14D-10 2.30D-06. 4 vectors produced by pass 6 Test12= 1.67D-14 1.33D-09 XBig12= 1.15D-13 3.28D-08. 1 vectors produced by pass 7 Test12= 1.67D-14 1.33D-09 XBig12= 2.15D-16 1.33D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 390 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 192.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 245.125 -11.618 197.992 1.436 -19.657 135.130 407.524 -12.246 440.431 -4.362 -84.017 322.315 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1710.300S Wed May 3 18:51:39 2017 -100.73977 -100.73666 -100.73650 -88.35023 -18.81037 -18.80627 -14.08490 -14.06221 -14.06162 -14.06006 -10.07292 -10.06915 -10.06819 -10.01180 -9.99793 -9.97226 -9.96896 -9.96570 -9.96397 -9.21870 -9.21560 -9.21546 -7.94034 -7.04481 -7.04180 -7.04139 -7.03121 -7.02953 -7.02817 -7.02755 -7.02687 -7.02625 -5.96000 -5.95911 -5.95734 -1.02504 -1.01038 -0.92770 -0.92189 -0.90043 -0.85642 -0.85157 -0.81063 -0.80401 -0.80062 -0.73955 -0.73836 -0.67965 -0.64807 -0.63432 -0.61276 -0.58345 -0.56999 -0.54602 -0.51908 -0.49040 -0.47662 -0.47035 -0.46307 -0.45744 -0.44583 -0.43691 -0.43099 -0.42369 -0.39719 -0.38881 -0.38065 -0.37600 -0.36969 -0.36116 -0.33473 -0.30946 -0.30443 -0.30047 -0.29868 -0.29756 -0.29014 -0.29001 -0.28752 -0.28127 -0.27992 -0.27304 -0.26634 -0.26418 -0.26150 -0.14118 -0.12064 -0.11510 -0.10344 -0.09281 -0.06277 -0.05628 -0.04491 -0.03151 -0.02187 -0.01454 0.02030 0.04749 0.05331 0.07742 0.11039 0.11410 0.12514 0.13898 0.15178 0.15831 0.16383 0.17132 0.18476 0.19526 0.21089 0.21973 0.23533 0.24560 0.26163 0.27424 0.28615 0.29009 0.29496 0.30026 0.30600 0.31299 0.31625 0.32372 0.32556 0.33672 0.34150 0.35331 0.35655 0.36253 0.36977 0.37643 0.38786 0.39835 0.40740 0.41390 0.43157 0.44605 0.45663 0.47225 0.48275 0.49574 0.51139 0.52927 0.53529 0.53846 0.54998 0.55940 0.56605 0.57889 0.58088 0.58641 0.59673 0.60201 0.62828 0.64228 0.64999 0.66019 0.66635 0.67666 0.68186 0.68410 0.69278 0.70377 0.71349 0.72608 0.73439 0.74456 0.75113 0.76721 0.77031 0.78213 0.80972 0.82910 0.85370 0.86303 0.90018 0.91936 0.93873 0.95044 0.96316 0.97515 1.00734 1.02375 1.06881 1.08657 1.12047 1.14115 1.18963 1.25241 1.29216 1.31538 1.37915 1.38583 1.40395 1.43026 1.55431 5.02183 5.04663 5.10230 5.83772 5.84241 5.85003 5.86018 5.86659 5.87274 5.87520 5.87711 5.87865 7.34591 8.72149 8.77375 8.85578 22.21686 22.33430 22.37913 22.38154 22.45919 22.51823 22.57373 22.64094 22.72099 31.41071 31.43875 31.46935 31.48388 41.39595 41.41219 191.58677 217.61427 217.67346 217.77022 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 Cl Cl Cl S O O N N N N C C C C C C C C C H H H H H -0.012179 0.054418 0.036195 1.008054 -0.513458 -0.460488 -0.600340 -0.010988 0.023258 0.118819 -0.051194 -0.234531 -0.161678 0.213611 -0.178519 -0.197221 -0.105784 -0.244931 -0.216653 0.379827 0.297242 0.305823 0.274399 0.276319 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl Cl S O O N N N N C C C C C C C C C -0.012179 0.054418 0.036195 1.008054 -0.513458 -0.460488 -0.220513 -0.010988 0.023258 0.118819 -0.051194 0.062711 0.144145 0.213611 0.095880 0.079097 -0.105784 -0.244931 -0.216653 0.00000 1.21342732e+00 -2.63849402e-01 -8.64788152e-01 2.45124896e+02 -1.16182328e+01 1.97992458e+02 1.43570678e+00 -1.96569499e+01 1.35130295e+02 -12.1748 -8.6447 -5.1865 -0.0027 -0.0022 -0.0020 15.0565 20.2860 47.8573 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.7531 20.1486 47.8413 64.5866 70.0360 118.7108 124.3203 143.3668 162.3586 173.8045 182.5302 209.5995 224.9337 231.5007 261.5280 287.5370 356.6836 375.6326 384.2794 388.9111 408.5446 427.3082 434.6607 490.8587 504.6489 574.7064 607.5490 610.1071 620.4326 665.7118 670.4467 695.6677 703.5870 793.2054 798.5815 822.5635 825.5371 834.5774 878.5379 948.0962 955.9372 969.2969 974.7700 977.9508 1041.7254 1067.5664 1109.6546 1128.7232 1177.7634 1189.2568 1244.9809 1276.8599 1286.1560 1382.2155 1383.9744 1416.0856 1448.1312 1451.2583 1503.3198 1564.5178 1592.6016 3161.8102 3174.4945 3182.9048 3191.2355 3510.5236 11.4445 21.9717 5.0538 11.5269 12.4919 11.0396 11.1335 14.7820 15.4316 16.7883 13.7127 14.0926 16.7357 9.6086 9.3179 8.6869 7.0547 10.2935 16.2293 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