Gaussian 09 GINC-KIMIK2023 CBGUSER 000036825 EM64L-G09RevD.01 4-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 218.2317999999999 0 1 AuxInfo=1/0/N:14,13,12,10,11,6,7,8,9,5,3,4,1,2/E:(4,5)(6,7)(8,9)(11,12)(13,14)/CRV:1.3,2.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:23SSO1O1NC3C3C3C3CCCC3C3HHHHHHHHH/rB:;;;;s1;s2s6;s3s5s6;s4s5s7;s1;s2s10;s5;s12;s13;s10;s10;s11;s11;s12;s12;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9368.inp" -scrdir="/scratch/" chk=000036825.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 000036825 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 32 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 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 (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 1 1 2 2 3 4 5 5 5 6 6 7 10 10 10 11 11 12 12 12 13 13 14 14 6 10 7 11 8 9 8 9 12 7 8 9 11 15 16 17 18 13 19 20 14 21 22 23 1.7011 1.8201 1.7009 1.8201 1.2197 1.2198 1.3731 1.3726 1.4497 1.3324 1.4764 1.4769 1.5241 1.0952 1.096 1.0951 1.096 1.495 1.0952 1.0955 1.3379 1.0873 1.0845 1.0844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 8 8 9 1 1 7 2 2 6 3 3 5 4 4 5 1 1 1 11 11 15 2 2 2 10 10 17 5 5 5 13 13 19 12 12 14 13 13 22 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 10 11 9 12 12 7 8 8 6 9 9 5 6 6 5 7 7 11 15 16 15 16 16 10 17 18 17 18 18 13 19 20 19 20 20 14 21 21 22 23 23 100.8775 100.8735 111.6067 123.8499 124.5392 129.6779 121.7991 108.5175 129.667 121.7875 108.5413 128.8786 125.449 105.6723 128.9939 125.3515 105.6539 112.5572 107.0271 109.4366 109.1867 111.4101 106.9751 112.551 107.0322 109.4437 109.1831 111.412 106.9708 108.8444 109.1622 109.0047 109.3126 111.645 108.8379 123.927 117.6498 118.4145 120.4253 121.5447 118.03 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 6 6 6 11 11 7 7 7 9 9 12 12 8 8 12 12 8 8 8 9 9 9 1 1 8 8 1 1 7 7 2 2 6 6 1 1 1 15 15 15 16 16 16 5 5 19 19 20 20 12 12 21 21 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 6 6 10 10 10 7 7 11 11 11 8 8 8 8 9 9 9 9 12 12 12 12 12 12 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 7 8 11 15 16 6 9 10 17 18 3 6 3 6 4 7 4 7 13 19 20 13 19 20 2 9 2 9 3 5 3 5 4 5 4 5 2 17 18 2 17 18 2 17 18 14 21 14 21 14 21 22 23 22 23 14.1035 -166.8509 -48.2726 -168.2328 76.1816 14.1697 -166.6579 -48.3347 -168.2902 76.1228 -179.1852 0.7074 0.1037 179.9962 179.4687 -0.2442 0.1856 -179.5273 90.1873 -150.5674 -31.8021 -90.6153 28.63 147.3953 -0.7959 179.946 -179.9405 0.8014 -0.2683 179.8344 178.9571 -0.9403 0.5692 -179.7044 179.8973 -0.3763 70.3631 -170.9334 -53.0039 -170.9335 -52.23 65.6995 -52.9977 65.7058 -176.3647 -120.2 60.8897 120.6485 -58.2617 0.1731 -178.7372 -179.4709 0.6071 -0.5684 179.5096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 130 138 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 23 23 23 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= 6105 NPrTT= 30209 LenC2= 5501 LenP2D= 17948. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 8.35D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00102 0.00480 0.00831 0.00918 0.01020 0.01600 0.01643 0.01715 0.01940 0.02018 0.02922 0.02953 0.04038 0.04241 0.04440 0.04941 0.05170 0.05549 0.06237 0.06716 0.10301 0.10544 0.11510 0.11660 0.12843 0.13186 0.15863 0.15996 0.16022 0.18353 0.18603 0.21021 0.22055 0.22382 0.24601 0.24685 0.24912 0.24990 0.24996 0.25007 0.25221 0.29137 0.31424 0.33187 0.33265 0.34125 0.34204 0.34215 0.34224 0.34255 0.34437 0.35147 0.35209 0.35441 0.35515 0.36508 0.39133 0.44841 0.48978 0.54790 0.58458 0.93732 0.95476 RFO step: Lambda=-4.11844523D-08. 1 2 3 0.00145679 0.00000149 0.00000000 0.00000111 0.00000076 0.00000076 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 3.38784 3.59100 3.38849 3.59336 2.37046 2.37289 2.68671 2.68266 2.79017 2.59303 2.84334 2.84322 2.90121 2.08508 2.08064 2.08505 2.08052 2.87120 2.09005 2.08552 2.55994 2.07679 2.07057 2.07291 1.71056 1.71440 1.93199 2.17450 2.17571 2.28039 2.10449 1.89811 2.28189 2.10444 1.89648 2.19350 2.24159 1.84806 2.19042 2.24262 1.85009 1.99223 1.80643 1.88521 1.92143 1.94621 1.90604 1.99169 1.80552 1.88553 1.92167 1.94676 1.90631 1.96270 1.86763 1.87293 1.92499 1.93047 1.90276 2.16074 2.01948 2.10287 2.12126 2.12172 2.04018 0.20169 -2.91598 -0.84735 -2.93571 1.32790 0.17988 -2.92883 -0.82529 -2.91306 1.35054 -3.13606 -0.00230 0.05142 -3.09801 3.13887 0.00692 -0.04865 3.10259 1.62431 -2.54256 -0.50241 -1.46510 0.65123 2.69137 0.05961 -3.11187 -3.10373 0.00798 -0.03104 3.11867 3.12971 -0.00376 -0.02555 3.10601 -3.14085 -0.00929 1.26891 -2.99323 -0.87391 -2.99191 -0.97086 1.14846 -0.87346 1.14759 -3.01628 -2.06945 1.08711 2.13054 -0.99609 0.02424 -3.10238 -3.12365 0.02487 0.00229 -3.13237 -0.00002 0.00005 -0.00005 0.00005 -0.00005 -0.00004 0.00001 -0.00002 -0.00003 0.00000 0.00002 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00010 -0.00005 0.00010 -0.00010 -0.00008 0.00001 -0.00003 -0.00017 -0.00012 -0.00007 -0.00006 -0.00012 -0.00002 -0.00001 -0.00002 -0.00002 -0.00003 0.00000 0.00000 -0.00003 -0.00001 -0.00002 -0.00002 -0.00011 0.00000 -0.00001 0.00009 0.00001 -0.00006 0.00003 0.00003 0.00007 -0.00009 0.00002 0.00004 -0.00002 -0.00002 0.00005 -0.00004 -0.00001 -0.00014 -0.00003 -0.00011 0.00018 0.00013 -0.00005 -0.00013 -0.00005 -0.00008 0.00019 0.00010 -0.00004 -0.00003 -0.00003 0.00016 -0.00007 -0.00001 -0.00001 0.00003 0.00003 -0.00006 0.00002 0.00000 -0.00003 0.00025 0.00056 -0.00052 -0.00065 -0.00053 -0.00041 -0.00041 0.00013 -0.00001 0.00010 0.00056 0.00050 -0.00120 -0.00126 -0.00025 -0.00054 0.00151 0.00122 0.00008 -0.00004 0.00000 -0.00192 -0.00205 -0.00200 0.00022 0.00021 -0.00006 -0.00007 -0.00057 -0.00050 -0.00032 -0.00026 0.00007 0.00037 0.00007 0.00037 0.00032 0.00031 0.00045 0.00031 0.00030 0.00045 0.00046 0.00045 0.00060 -0.00139 -0.00135 -0.00128 -0.00124 -0.00121 -0.00117 0.00001 0.00022 -0.00003 0.00018 -0.00001 0.00011 -0.00005 0.00012 0.00002 0.00002 0.00003 -0.00001 0.00003 0.00007 0.00007 0.00011 -0.00002 0.00002 0.00002 0.00002 0.00001 0.00002 0.00004 0.00000 0.00002 0.00002 0.00001 0.00003 -0.00004 0.00003 0.00000 0.00001 0.00001 -0.00002 0.00004 -0.00002 0.00006 -0.00003 -0.00002 -0.00004 0.00002 0.00002 -0.00003 0.00000 0.00002 0.00002 0.00002 0.00000 0.00000 -0.00003 0.00000 0.00002 0.00000 0.00001 0.00001 -0.00004 0.00000 0.00008 0.00009 -0.00001 -0.00003 -0.00008 -0.00005 0.00004 -0.00006 0.00002 -0.00003 0.00003 0.00000 0.00029 0.00026 -0.00020 -0.00023 -0.00023 -0.00018 -0.00034 0.00026 0.00023 0.00023 0.00007 0.00015 -0.00049 -0.00041 -0.00035 -0.00012 0.00021 0.00044 0.00053 0.00060 0.00058 -0.00011 -0.00004 -0.00006 -0.00012 0.00003 -0.00009 0.00006 -0.00002 -0.00011 -0.00005 -0.00013 0.00041 0.00017 0.00028 0.00003 -0.00008 -0.00006 -0.00007 -0.00004 -0.00002 -0.00004 -0.00006 -0.00004 -0.00006 -0.00065 -0.00045 -0.00080 -0.00060 -0.00067 -0.00047 0.00034 -0.00008 0.00013 -0.00030 0.00001 0.00021 -0.00010 0.00023 -0.00008 -0.00006 0.00005 -0.00004 -0.00014 -0.00005 0.00000 0.00004 -0.00014 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00004 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00015 0.00003 -0.00002 0.00010 0.00001 -0.00009 0.00007 0.00001 0.00013 -0.00012 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00004 0.00002 -0.00012 -0.00002 -0.00011 0.00019 0.00010 -0.00006 -0.00011 -0.00005 -0.00008 0.00021 0.00006 -0.00004 0.00005 0.00006 0.00015 -0.00010 -0.00009 -0.00006 0.00007 -0.00002 -0.00005 0.00000 0.00004 -0.00003 0.00054 0.00082 -0.00072 -0.00088 -0.00076 -0.00059 -0.00075 0.00039 0.00022 0.00033 0.00064 0.00066 -0.00169 -0.00167 -0.00061 -0.00067 0.00172 0.00166 0.00061 0.00056 0.00059 -0.00203 -0.00209 -0.00206 0.00010 0.00024 -0.00016 -0.00001 -0.00059 -0.00061 -0.00036 -0.00039 0.00048 0.00054 0.00035 0.00041 0.00024 0.00025 0.00038 0.00027 0.00028 0.00041 0.00040 0.00041 0.00053 -0.00204 -0.00180 -0.00208 -0.00184 -0.00188 -0.00164 0.00036 0.00014 0.00010 -0.00012 3.38785 3.59121 3.38840 3.59359 2.37038 2.37283 2.68675 2.68262 2.79002 2.59298 2.84334 2.84327 2.90106 2.08507 2.08064 2.08506 2.08052 2.87120 2.09009 2.08553 2.55993 2.07679 2.07056 2.07292 1.71041 1.71442 1.93197 2.17460 2.17572 2.28030 2.10456 1.89812 2.28203 2.10432 1.89647 2.19351 2.24159 1.84806 2.19045 2.24258 1.85011 1.99211 1.80641 1.88510 1.92162 1.94631 1.90598 1.99158 1.80547 1.88545 1.92188 1.94681 1.90627 1.96276 1.86769 1.87308 1.92489 1.93038 1.90269 2.16081 2.01946 2.10282 2.12126 2.12176 2.04015 0.20223 -2.91516 -0.84807 -2.93658 1.32714 0.17929 -2.92958 -0.82491 -2.91284 1.35086 -3.13543 -0.00164 0.04973 -3.09967 3.13826 0.00625 -0.04693 3.10425 1.62492 -2.54200 -0.50182 -1.46713 0.64914 2.68931 0.05971 -3.11162 -3.10389 0.00797 -0.03163 3.11806 3.12935 -0.00415 -0.02508 3.10655 -3.14051 -0.00888 1.26915 -2.99298 -0.87353 -2.99164 -0.97058 1.14887 -0.87307 1.14799 -3.01575 -2.07149 1.08531 2.12846 -0.99793 0.02236 -3.10402 -3.12330 0.02500 0.00240 -3.13249 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000013 0.006516 0.001456 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.331096e-08 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 1 1 2 2 3 4 5 5 5 6 6 7 10 10 10 11 11 12 12 12 13 13 14 14 6 10 7 11 8 9 8 9 12 7 8 9 11 15 16 17 18 13 19 20 14 21 22 23 1.7928 1.9003 1.7931 1.9015 1.2544 1.2557 1.4217 1.4196 1.4765 1.3722 1.5046 1.5046 1.5353 1.1034 1.101 1.1034 1.101 1.5194 1.106 1.1036 1.3547 1.099 1.0957 1.0969 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 7 8 8 9 1 1 7 2 2 6 3 3 5 4 4 5 1 1 1 11 11 15 2 2 2 10 10 17 5 5 5 13 13 19 12 12 14 13 13 22 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 10 11 9 12 12 7 8 8 6 9 9 5 6 6 5 7 7 11 15 16 15 16 16 10 17 18 17 18 18 13 19 20 19 20 20 14 21 21 22 23 23 98.0077 98.2278 110.6949 124.5896 124.659 130.6567 120.5785 108.7535 130.7428 120.5755 108.6603 125.6784 128.4338 105.886 125.5021 128.4927 106.0026 114.1462 103.5007 108.0145 110.09 111.5099 109.208 114.1154 103.4487 108.0329 110.1036 111.5409 109.2237 112.4547 107.0075 107.3112 110.294 110.6077 109.02 123.8014 115.7077 120.4854 121.5394 121.5658 116.8937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 6 6 6 11 11 7 7 7 9 9 12 12 8 8 12 12 8 8 8 9 9 9 1 1 8 8 1 1 7 7 2 2 6 6 1 1 1 15 15 15 16 16 16 5 5 19 19 20 20 12 12 21 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 6 6 10 10 10 7 7 11 11 11 8 8 8 8 9 9 9 9 12 12 12 12 12 12 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 7 8 11 15 16 6 9 10 17 18 3 6 3 6 4 7 4 7 13 19 20 13 19 20 2 9 2 9 3 5 3 5 4 5 4 5 2 17 18 2 17 18 2 17 18 14 21 14 21 14 21 22 23 22 11.5563 -167.0734 -48.5497 -168.2036 76.0832 10.3066 -167.8094 -47.2857 -166.906 77.38 -179.6831 -0.1317 2.9459 -177.5027 179.8438 0.3964 -2.7873 177.7652 93.0659 -145.6778 -28.786 -83.9439 37.3125 154.2042 3.4152 -178.2968 -177.8307 0.4573 -1.7785 178.6867 179.3193 -0.2155 -1.4641 177.9611 -179.9576 -0.5323 72.7031 -171.4994 -50.0712 -171.4238 -55.6263 65.8018 -50.0457 65.7518 -172.8201 -118.5706 62.2868 122.0711 -57.0715 1.3891 -177.7535 -178.9721 1.4248 0.1314 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 218.2317999999999 AuxInfo=1/0/N:14,13,12,10,11,6,7,8,9,5,3,4,1,2/E:(4,5)(6,7)(8,9)(11,12)(13,14)/CRV:1.3,2.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:23SSO1O1NC3C3C3C3CCCC3C3HHHHHHHHH/rB:;;;;s1;s2s6;s3s5s6;s4s5s7;s1;s2s10;s5;s12;s13;s10;s10;s11;s11;s12;s12;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.504250 0.000000 3.113175 5.081732 0.000000 5.081993 3.111490 4.605514 0.000000 3.897256 3.896656 2.339986 2.340748 0.000000 1.701053 2.749835 2.399216 3.448524 2.271687 0.000000 2.750105 1.700890 3.448191 2.398712 2.271365 1.332409 0.000000 2.778519 3.959174 1.219685 3.456792 1.373126 1.476415 2.281370 0.000000 3.960065 2.778607 3.456100 1.219830 1.372592 2.282087 1.476868 2.271021 0.000000 1.820062 2.786246 4.761354 5.337885 4.914009 2.715642 3.012186 4.135662 4.470574 0.000000 2.786351 1.820054 5.336718 4.758001 4.914218 3.011859 2.715435 4.469378 4.135440 1.524108 0.000000 5.229872 5.235258 2.957154 2.972285 1.449674 3.680587 3.683520 2.490907 2.498378 6.349590 6.350812 0.000000 5.860267 5.872838 3.576980 3.598365 2.395091 4.391071 4.399689 3.254032 3.265381 6.891134 7.065203 1.494957 0.000000 6.522060 7.033324 3.905843 4.930042 3.462777 5.250770 5.498405 3.979462 4.505261 7.714483 8.079095 2.501531 1.337928 0.000000 2.383172 3.741145 5.487688 6.404847 5.908863 3.656861 4.066783 5.018076 5.529226 1.095207 2.149314 7.332513 7.895448 8.654755 0.000000 2.416926 2.945848 5.030065 5.381360 5.063511 3.051721 3.226867 4.380413 4.583406 1.096030 2.178020 6.459882 6.771108 7.560594 1.761158 0.000000 3.741087 2.383154 6.404552 5.485021 5.908709 4.066466 3.656688 5.528217 5.018025 2.149180 1.095088 7.334860 7.987164 9.025115 2.421596 2.541528 0.000000 2.946064 2.417007 5.375619 5.021979 5.064736 3.226124 3.051057 4.580905 4.378784 2.178035 1.096020 6.459570 7.368838 8.382496 2.541622 3.092418 1.761005 0.000000 5.940405 5.385989 3.927821 2.685603 2.084033 4.309479 4.022092 3.324312 2.643818 6.903149 6.673057 1.095162 2.125372 3.201671 7.911590 7.049673 7.606247 6.726380 0.000000 5.379915 5.928225 2.684482 3.923659 2.082270 4.016294 4.298905 2.641395 3.317295 6.730273 6.826558 1.095452 2.154767 2.647364 7.630613 6.948521 7.866772 6.810092 1.781611 0.000000 6.104184 5.615263 4.282207 3.277078 2.759361 4.592409 4.352021 3.736461 3.196314 6.873600 6.972569 2.219379 1.087266 2.087251 7.921116 6.623893 7.799522 7.400357 2.554646 3.114855 0.000000 7.200096 7.642356 4.758750 5.583292 4.337743 5.991159 6.199266 4.827719 5.245430 8.290708 8.723560 3.484256 2.106162 1.084536 9.228706 8.008056 9.615750 9.127351 4.102692 3.728336 2.404637 0.000000 6.629691 7.541678 3.716337 5.546491 3.775669 5.480672 5.913576 4.077325 4.997921 8.011620 8.433368 2.757838 2.117519 1.084358 8.887900 7.967103 9.435734 8.627681 3.511345 2.446222 3.066732 1.859397 0.000000 1.0366996 0.3915276 0.3025708 -10.02761 -10.02689 -9.95801 -9.95789 -9.94790 -9.94784 -9.94719 -9.90923 -9.89654 -7.72183 -7.72179 -5.74461 -5.74459 -5.73877 -5.73875 -5.73119 -5.73118 -1.01553 -0.99472 -0.91839 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1.18705 1.22229 1.25648 1.35147 1.46908 1.66299 1.69992 5.10185 5.10391 5.10667 5.16639 5.21481 5.25117 7.42215 7.61426 22.29964 22.40897 22.48168 22.50694 22.57677 22.58228 22.58789 22.69599 22.76052 31.49500 41.53311 41.54832 191.68860 191.91058 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.11726 -88.11726 -18.77149 -18.77063 -14.05553 -10.02761 -10.02689 -9.95801 -9.95789 -9.94790 -9.94784 -9.94719 -9.90923 -9.89654 -7.72183 -7.72179 -5.74461 -5.74459 -5.73877 -5.73875 -5.73119 -5.73118 -1.01553 -0.99472 -0.91839 -0.83774 -0.77363 -0.75907 -0.72468 -0.67163 -0.63762 -0.61596 -0.60169 -0.53147 -0.52647 -0.50989 -0.47064 -0.46089 -0.44997 -0.43651 -0.42657 -0.41599 -0.39541 -0.39366 -0.38619 -0.38371 -0.37053 -0.36489 -0.34742 -0.33295 -0.32401 -0.31071 -0.30095 -0.25933 -0.25599 -0.24950 -0.23739 -0.22844 -0.19194 -0.11837 -0.03106 -0.00860 0.00030 0.01654 0.03424 0.04199 0.06327 0.08895 0.10087 0.10673 0.10776 0.11766 0.13328 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3.273428 3.110997 4.659078 4.469370 2.193247 1.100966 6.610665 7.560760 8.582381 2.574485 3.109678 1.797075 0.000000 6.083530 5.525374 3.932221 2.717078 2.087722 4.373266 4.094703 3.366045 2.704751 7.037171 6.817935 1.106007 2.167356 3.262032 8.040425 7.148388 7.741751 6.842685 0.000000 5.509251 6.100058 2.652862 3.977320 2.089910 4.082899 4.385913 2.672261 3.393026 6.867261 6.990307 1.103612 2.169521 2.663172 7.760308 7.026819 8.023575 6.968901 1.799110 0.000000 6.378704 5.779622 4.476539 3.206780 2.853000 4.774272 4.470315 3.923035 3.247928 7.105031 7.178562 2.228208 1.098990 2.133878 8.157129 6.819653 7.980342 7.579376 2.569598 3.126943 0.000000 7.485183 7.866983 4.973987 5.599454 4.465999 6.202471 6.360800 5.037980 5.356146 8.552242 8.972023 3.537462 2.142077 1.095698 9.491689 8.219319 9.842432 9.363041 4.181351 3.756490 2.485379 0.000000 6.799173 7.722301 3.803872 5.570751 3.840198 5.597286 6.016697 4.187436 5.077974 8.177363 8.611663 2.793581 2.143394 1.096939 9.047334 8.070325 9.599321 8.804072 3.577680 2.459671 3.118175 1.868467 0.000000 0.9639512 0.3690225 0.2843083 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= 167 167 167 167 167 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 6105 NPrTT= 30209 LenC2= 5450 LenP2D= 17672. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.05D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 167 167 167 167 167 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1348.44823079281 -1348.34720961938 0.101021173437 -1348.67888470825 -0.331675088877 -1348.71210623587 -0.033221527622 -1348.76836437076 -0.056258134885 -1348.77153358340 -0.003169212638 -1348.77205884466 -0.000525261266 -1348.77217279099 -0.000113946327 -1348.77219193741 -0.000019146420 -1348.77223994636 -0.000048008951 -1348.77223906318 0.000000883184 -1348.77224030890 -0.000001245724 -1348.77224029792 0.000000010979 -1348.77224041373 -0.000000115807 -1348.77224041785 -0.000000004125 -1348.77224041802 -0.000000000170 -1348.77224041810 -0.000000000076 -1348.77224041806 0.000000000036 -1348.77224042 18 1.345558702286e+03 -5.400889382787e+03 1.597107338303e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699037. IVT= 111512 IEndB= 111512 NGot= 939524096 MDV= 823504660 LenX= 823504660 LenY= 823473943 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.25127014e+00 -1.38608293e-01 2.44620877e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.013164895 -0.058124078 -0.005467420 0.021031738 0.055263305 0.011172325 -0.029177864 -0.047618487 -0.009310504 -0.022225002 0.053393768 -0.000962275 -0.034043482 0.005348934 -0.014961542 -0.011096211 -0.003436166 -0.004625649 -0.011601152 0.005593236 0.001261706 0.032322112 0.006311337 0.006478784 0.031379903 -0.014238072 0.005681635 0.014594238 0.007798333 0.008518095 0.015212700 -0.010703384 -0.003568350 -0.006278620 0.003119048 0.001659191 -0.005520663 0.003551894 0.002414105 -0.007830752 -0.006366281 0.003731500 0.001651161 -0.006230176 -0.002458561 -0.001194804 0.002521148 0.003526958 0.001905326 0.005921058 0.003082827 -0.000414466 -0.002336090 -0.003807111 0.002141895 0.006121114 -0.004932374 -0.001624508 -0.004180778 -0.002231448 0.004999820 0.007103352 0.002719860 -0.004734258 -0.002066267 0.006120398 -0.002662005 -0.006746746 -0.004042149 0.058124078 0.016681499 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1348.79960012550 -1348.79965045984 -0.000050334344 -1348.79964755205 0.000002907796 -1348.79965079861 -0.000003246559 -1348.79980439736 -0.000153598752 -1348.79980448686 -0.000000089506 -1348.79980414198 0.000000344884 -1348.79980465850 -0.000000516523 -1348.79980471460 -0.000000056099 -1348.79980471604 -0.000000001434 -1348.79980471605 -0.000000000016 -1348.79980471612 -0.000000000064 -1348.79980471613 -0.000000000018 -1348.79980472 13 1.344090177810e+03 -5.332443812896e+03 1.563862898611e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699037. IVT= 111512 IEndB= 111512 NGot= 939524096 MDV= 823504660 LenX= 823504660 LenY= 823473943 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.125797 -88.125595 -18.775657 -18.775433 -14.057508 -10.034544 -10.034262 -9.966835 -9.966704 -9.966554 -9.966080 -9.950737 -9.914488 -9.902461 -7.726545 -7.726361 -5.749576 -5.749385 -5.744666 -5.744499 -5.736001 -5.735813 -0.992833 -0.975153 -0.892977 -0.811486 -0.759891 -0.738129 -0.714921 -0.662267 -0.628525 -0.613552 -0.585512 -0.528118 -0.521154 -0.501866 -0.457137 -0.453172 -0.437520 -0.433846 -0.418805 -0.405803 -0.393563 -0.389155 -0.382063 -0.380519 -0.360493 -0.358786 -0.346194 -0.330836 -0.321681 -0.309449 -0.304247 -0.257548 -0.253998 -0.247574 -0.237715 -0.229593 -0.199539 -0.128898 -0.037740 -0.031590 -0.027922 -0.004416 -0.001283 0.021063 0.032381 0.079403 0.093460 0.101622 0.106357 0.114856 0.121013 0.128753 0.138466 0.150637 0.152789 0.163557 0.171512 0.183261 0.200813 0.211541 0.233946 0.236094 0.242761 0.247903 0.249011 0.261878 0.266558 0.280845 0.289294 0.299028 0.303941 0.314445 0.325192 0.338524 0.347917 0.348413 0.360728 0.369593 0.379976 0.394500 0.398358 0.415024 0.425489 0.459628 0.462749 0.473154 0.485269 0.499800 0.500961 0.508103 0.521881 0.549883 0.566470 0.580997 0.584858 0.595213 0.615226 0.656087 0.680589 0.688138 0.720993 0.759456 0.772769 0.779966 0.791102 0.805155 0.849860 0.863024 0.878483 0.888846 0.901187 0.904885 0.938387 0.963591 1.013552 1.041014 1.054218 1.058936 1.085665 1.087527 1.101382 1.144780 1.155766 1.168690 1.221470 1.247247 1.329380 1.466410 1.662450 1.693185 5.092214 5.096630 5.098085 5.141839 5.185826 5.222001 7.386425 7.560438 22.276503 22.393762 22.465154 22.482591 22.555293 22.571843 22.575091 22.677536 22.721978 31.486134 41.523918 41.538851 191.636951 191.840995 121.095991 121.095989 29.117019 29.117022 22.044163 15.956281 15.956526 15.958133 15.956932 15.952805 15.953153 15.958154 15.956997 15.956936 18.393243 18.393196 17.453583 17.453570 17.461212 17.461162 17.473258 17.473237 2.388192 2.663953 2.183794 1.709909 1.522911 2.168911 1.613433 1.752096 1.893132 1.991288 1.689842 1.555133 1.651747 1.396851 1.497827 1.121268 1.194606 1.372767 1.244801 1.616084 2.163024 1.555420 1.524567 1.749633 1.734940 1.840313 1.434364 1.733044 1.230074 1.900513 1.591358 2.041875 1.833019 2.133849 1.371287 2.438413 1.902287 2.069164 1.505271 2.015834 2.011949 2.363582 2.269522 2.033409 2.497149 1.420005 1.361597 1.422012 1.472936 1.187560 1.520829 1.076269 1.387869 1.314542 1.418597 1.398426 2.066921 1.487879 1.957831 1.068352 1.567726 1.605174 1.518623 1.516092 1.467427 1.488383 1.752783 1.671051 1.668375 1.722995 1.377442 1.476675 1.545053 2.136848 1.651075 1.938724 1.853151 1.860519 1.701426 1.942440 2.366064 1.758011 2.224472 2.629926 2.450797 2.146610 2.934014 1.988228 2.475407 2.697061 2.225068 1.878479 2.573045 2.347362 2.874986 2.546470 2.580213 2.577972 2.210857 2.519079 2.505897 2.551025 2.516408 2.638049 2.712374 2.682226 2.948023 2.798659 2.845572 2.829624 2.916998 2.880087 3.159122 3.065319 2.978229 2.927745 2.736048 2.823586 2.748968 2.764384 2.774934 3.175264 2.733722 2.671344 2.904417 2.845071 2.959861 3.747187 5.167683 5.207311 13.885065 13.838168 13.840705 13.873357 13.879038 13.869171 29.755157 29.866004 57.409874 57.396466 57.407678 57.411424 57.388949 57.394429 57.380395 57.395996 57.397452 80.075510 105.843112 105.842900 495.221329 495.445965 1.344090177810D+03 PT1638.600S Thu May 4 20:24:00 2017 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 S S O O N C C C C C C C C C H H H H H H H H H 0.399900 0.398671 -0.178459 -0.177992 -0.138062 -0.344358 -0.336144 0.228632 0.198055 -0.671353 -0.671665 -0.457176 -0.026352 -0.565352 0.273365 0.299369 0.273314 0.299311 0.252070 0.241336 0.250119 0.222989 0.229784 0.00000 -10.03454 -10.03426 -9.96683 -9.96670 -9.96655 -9.96608 -9.95074 -9.91449 -9.90246 -7.72655 -7.72636 -5.74958 -5.74938 -5.74467 -5.74450 -5.73600 -5.73581 -0.99283 -0.97515 -0.89298 -0.81149 -0.75989 -0.73813 -0.71492 -0.66227 -0.62853 -0.61355 -0.58551 -0.52812 -0.52115 -0.50187 -0.45714 -0.45317 -0.43752 -0.43385 -0.41880 -0.40580 -0.39356 -0.38916 -0.38206 -0.38052 -0.36049 -0.35879 -0.34619 -0.33084 -0.32168 -0.30945 -0.30425 -0.25755 -0.25400 -0.24757 -0.23772 -0.22959 -0.19954 -0.12890 -0.03774 -0.03159 -0.02792 -0.00442 -0.00128 0.02106 0.03238 0.07940 0.09346 0.10162 0.10636 0.11486 0.12101 0.12875 0.13847 0.15064 0.15279 0.16356 0.17151 0.18326 0.20081 0.21154 0.23395 0.23609 0.24276 0.24790 0.24901 0.26188 0.26656 0.28085 0.28929 0.29903 0.30394 0.31444 0.32519 0.33852 0.34792 0.34841 0.36073 0.36959 0.37998 0.39450 0.39836 0.41502 0.42549 0.45963 0.46275 0.47315 0.48527 0.49980 0.50096 0.50810 0.52188 0.54988 0.56647 0.58100 0.58486 0.59521 0.61523 0.65609 0.68059 0.68814 0.72099 0.75946 0.77277 0.77997 0.79110 0.80516 0.84986 0.86302 0.87848 0.88885 0.90119 0.90488 0.93839 0.96359 1.01355 1.04101 1.05422 1.05894 1.08566 1.08753 1.10138 1.14478 1.15577 1.16869 1.22147 1.24725 1.32938 1.46641 1.66245 1.69318 5.09221 5.09663 5.09808 5.14184 5.18583 5.22200 7.38643 7.56044 22.27650 22.39376 22.46515 22.48259 22.55529 22.57184 22.57509 22.67754 22.72198 31.48613 41.52392 41.53885 191.63695 191.84099 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 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 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0.39653 0.25006 0.35650 1.13255 0.85911 0.98039 0.85578 1.29444 1.06065 1.00986 0.41420 0.22461 0.36486 1.15923 0.83097 0.82729 0.69401 0.96754 0.96511 1.14917 0.12342 0.05134 0.43516 1.17432 0.81395 0.72930 0.73595 0.86787 0.90045 0.83884 0.04455 -0.10330 0.25647 1.17432 0.81394 0.72911 0.73269 0.86416 0.90625 0.83689 0.02519 -0.10176 0.26421 1.17454 0.81400 0.79585 0.18790 0.88976 0.84864 0.74783 0.08320 0.07907 0.15277 1.17454 0.81400 0.79494 0.20001 0.88416 0.85741 0.74599 0.08362 0.08015 0.15752 1.17433 0.81425 0.71909 0.76109 0.86129 0.86111 0.91701 0.20187 0.09819 0.21717 1.17434 0.81425 0.71927 0.76044 0.85320 0.83681 0.94872 0.17639 0.08323 0.25677 1.17429 0.81425 0.73598 0.68150 0.74390 0.98853 0.92078 0.05417 0.19511 0.12242 1.17449 0.81419 0.76379 0.43512 0.82802 0.88474 0.85879 0.11525 0.10078 0.04577 1.17448 0.81429 0.75843 0.58557 0.83200 0.87076 0.89950 0.19744 0.17228 0.24450 0.50670 0.22614 0.50627 0.19934 0.50672 0.22656 0.50636 0.19934 0.50727 0.24642 0.50800 0.25624 0.51353 0.24321 0.51237 0.26842 0.51159 0.26477 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 S S O O N C C C C C C C C C H H H H H H H H H 0.312609 0.311002 -0.195380 -0.196442 -0.203233 -0.258400 -0.245018 0.226425 0.207656 -0.625418 -0.623402 -0.430944 -0.020954 -0.549258 0.267155 0.294396 0.266727 0.294299 0.246314 0.235761 0.243257 0.219210 0.223639 0.00000 1.39929725e+00 -1.55572718e-01 3.12663175e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5567 -0.3954 0.7947 3.6658 -69.6265 -114.1280 -94.0202 -1.6569 1.7967 -2.1121 22.9651 -21.5364 -1.4286 -1.6569 1.7967 -2.1121 -19.3427 1.1736 -6.7877 -26.9617 -11.3655 13.5972 -40.5695 5.5167 3.0590 -2.4018 -3223.7149 -1327.1727 -262.5222 43.1124 -3.1756 0.6701 -28.6559 -17.8032 -23.7816 -795.7424 -613.7745 -250.3583 -20.8181 -0.4067 -5.3871 0 -1348.7998047 7.912E-9 3.017E-5 17.0739651,-16.0118001,-1.062165,-1.2318722,1.3358248,-1.5703223 C01 [X(C9H9N1O2S2)] 1.3992973 -0.1555727 0.3126632 @ -0.000049744 -0.000012371 -0.000026979 -0.000084879 0.000018813 0.000005073 0.000021131 0.000041897 0.000010410 0.000013573 -0.000039187 0.000005048 -0.000038100 0.000011066 0.000068824 0.000024052 -0.000013528 0.000002248 0.000081815 0.000003997 0.000005102 -0.000026566 -0.000041070 -0.000028962 -0.000043990 0.000039678 -0.000029987 0.000047147 0.000088123 0.000000553 0.000035373 -0.000090781 0.000025157 0.000061686 0.000004897 -0.000023724 -0.000006826 -0.000010903 -0.000010012 -0.000005079 0.000004354 -0.000001765 -0.000005193 -0.000010304 0.000016242 -0.000006558 -0.000009990 0.000008167 -0.000000510 0.000015093 -0.000005690 0.000000330 0.000011346 0.000000600 -0.000015128 0.000001321 -0.000010819 -0.000001826 -0.000003463 -0.000000334 0.000005582 -0.000004393 0.000004079 -0.000003927 -0.000000077 -0.000006568 -0.000002364 -0.000004520 -0.000006665 218.2317999999999 AuxInfo=1/0/N:14,13,12,10,11,6,7,8,9,5,3,4,1,2/E:(4,5)(6,7)(8,9)(11,12)(13,14)/CRV:1.3,2.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:23SSO1O1NC3C3C3C3CCCC3C3HHHHHHHHH/rB:;;;;s1;s2s6;s3s5s6;s4s5s7;s1;s2s10;s5;s12;s13;s10;s10;s11;s11;s12;s12;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000036825 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H9NO2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 218.2317999999999 0 1 AuxInfo=1/0/N:14,13,12,10,11,6,7,8,9,5,3,4,1,2/E:(4,5)(6,7)(8,9)(11,12)(13,14)/CRV:1.3,2.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:23SSO1O1NC3C3C3C3CCCC3C3HHHHHHHHH/rB:;;;;s1;s2s6;s3s5s6;s4s5s7;s1;s2s10;s5;s12;s13;s10;s10;s11;s11;s12;s12;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10011.inp" -scrdir="/scratch/" chk=000036825-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 000036825 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 32 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 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 (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| 0.000159 0.000041 0.088188 0.034795 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.313790e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1075.6909573651 174 396 174 59 59 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 23 23 23 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 0 218.2317999999999 AuxInfo=1/0/N:14,13,12,10,11,6,7,8,9,5,3,4,1,2/E:(4,5)(6,7)(8,9)(11,12)(13,14)/CRV:1.3,2.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:23SSO1O1NC3C3C3C3CCCC3C3HHHHHHHHH/rB:;;;;s1;s2s6;s3s5s6;s4s5s7;s1;s2s10;s5;s12;s13;s10;s10;s11;s11;s12;s12;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.711394 0.000000 3.245443 5.288980 0.000000 5.289174 3.247211 4.699634 0.000000 4.042869 4.042413 2.382262 2.379574 0.000000 1.792769 2.882678 2.486736 3.554977 2.335887 0.000000 2.881385 1.793112 3.554642 2.488422 2.335945 1.372175 0.000000 2.867474 4.111192 1.254393 3.544314 1.421745 1.504628 2.339724 0.000000 4.109441 2.867689 3.543627 1.255677 1.419601 2.338314 1.504568 2.337334 0.000000 1.900273 2.891074 4.932859 5.499254 5.043944 2.788229 3.081824 4.235501 4.567878 0.000000 2.890477 1.901523 5.503572 4.940493 5.050872 3.088532 2.794090 4.575753 4.242354 1.535251 0.000000 5.396360 5.396817 2.998544 2.995148 1.476492 3.771599 3.771933 2.566085 2.565010 6.502821 6.516936 0.000000 6.103710 6.059094 3.736294 3.588840 2.490429 4.556687 4.525388 3.423389 3.345524 7.104865 7.273330 1.519375 0.000000 6.755353 7.227176 4.067953 4.935285 3.556208 5.414818 5.625136 4.145156 4.591293 7.926706 8.288209 2.536468 1.354662 0.000000 2.409867 3.858121 5.641069 6.577401 6.033472 3.718631 4.142699 5.103163 5.631736 1.103376 2.176734 7.481693 8.108802 8.865597 0.000000 2.473335 3.025572 5.169263 5.494443 5.152205 3.091359 3.253216 4.445627 4.634524 1.101026 2.192904 6.562237 6.934635 7.716860 1.796958 0.000000 3.857488 2.410210 6.578848 5.645233 6.036257 4.145894 3.720447 5.635825 5.105813 2.176898 1.103363 7.488348 8.174393 9.214530 2.489005 2.573935 0.000000 3.026083 2.474684 5.512495 5.190553 5.176152 3.273428 3.110997 4.659078 4.469370 2.193246 1.100966 6.610665 7.560760 8.582381 2.574486 3.109678 1.797075 0.000000 6.083530 5.525373 3.932220 2.717079 2.087721 4.373266 4.094703 3.366045 2.704750 7.037171 6.817935 1.106007 2.167356 3.262031 8.040425 7.148387 7.741751 6.842685 0.000000 5.509251 6.100058 2.652862 3.977321 2.089909 4.082899 4.385913 2.672262 3.393025 6.867261 6.990307 1.103612 2.169521 2.663172 7.760308 7.026819 8.023574 6.968901 1.799109 0.000000 6.378704 5.779621 4.476538 3.206780 2.853000 4.774272 4.470315 3.923035 3.247928 7.105031 7.178562 2.228208 1.098989 2.133878 8.157129 6.819653 7.980342 7.579376 2.569598 3.126943 0.000000 7.485183 7.866982 4.973987 5.599454 4.465998 6.202470 6.360799 5.037980 5.356146 8.552242 8.972023 3.537462 2.142077 1.095699 9.491689 8.219318 9.842432 9.363041 4.181351 3.756490 2.485379 0.000000 6.799173 7.722301 3.803873 5.570751 3.840198 5.597286 6.016698 4.187436 5.077974 8.177363 8.611663 2.793581 2.143394 1.096939 9.047335 8.070325 9.599321 8.804072 3.577679 2.459670 3.118174 1.868468 0.000000 C9H9NO2S2 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 0 218.2317999999999 AuxInfo=1/0/N:14,13,12,10,11,6,7,8,9,5,3,4,1,2/E:(4,5)(6,7)(8,9)(11,12)(13,14)/CRV:1.3,2.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:23SSO1O1NC3C3C3C3CCCC3C3HHHHHHHHH/rB:;;;;s1;s2s6;s3s5s6;s4s5s7;s1;s2s10;s5;s12;s13;s10;s10;s11;s11;s12;s12;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.9639512 0.3690225 0.2843083 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= 6105 NPrTT= 30209 LenC2= 5450 LenP2D= 17672. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.05D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 167 167 167 167 167 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1348.47722540044 -1348.25490306401 0.222322336434 -1348.68769928983 -0.432796225822 -1348.74675610836 -0.059056818536 -1348.79408299578 -0.047326887419 -1348.79848298324 -0.004399987462 -1348.79934196065 -0.000858977408 -1348.79951055403 -0.000168593374 -1348.79953686808 -0.000026314054 -1348.79979468012 -0.000257812039 -1348.79979262898 0.000002051142 -1348.79979531948 -0.000002690503 -1348.79979516578 0.000000153700 -1348.79979536112 -0.000000195336 -1348.79979537474 -0.000000013624 -1348.79979537614 -0.000000001402 -1348.79979537627 -0.000000000126 -1348.79979537623 0.000000000034 -1348.79979537624 -0.000000000007 -1348.79979538 19 1.344090247053e+03 -5.332443929686e+03 1.563862929892e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699321. IVT= 111796 IEndB= 111796 NGot= 939524096 MDV= 823504376 LenX= 823504376 LenY= 823473659 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= 15225 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118594582. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 9.42D-15 1.39D-09 XBig12= 8.68D+02 1.97D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 9.42D-15 1.39D-09 XBig12= 3.94D+02 3.64D+00. 69 vectors produced by pass 2 Test12= 9.42D-15 1.39D-09 XBig12= 2.47D+00 2.41D-01. 69 vectors produced by pass 3 Test12= 9.42D-15 1.39D-09 XBig12= 3.64D-03 6.70D-03. 55 vectors produced by pass 4 Test12= 9.42D-15 1.39D-09 XBig12= 4.84D-07 7.05D-05. 12 vectors produced by pass 5 Test12= 9.42D-15 1.39D-09 XBig12= 4.95D-11 6.73D-07. 2 vectors produced by pass 6 Test12= 9.42D-15 1.39D-09 XBig12= 1.19D-14 1.57D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 345 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 188.626 8.469 163.183 3.552 2.582 80.070 305.577 33.093 508.448 14.516 21.945 129.297 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1029.900S Thu May 4 20:28:39 2017 -88.12580 -88.12559 -18.77565 -18.77543 -14.05751 -10.03454 -10.03426 -9.96683 -9.96670 -9.96655 -9.96608 -9.95074 -9.91449 -9.90246 -7.72655 -7.72636 -5.74958 -5.74938 -5.74467 -5.74449 -5.73601 -5.73581 -0.99283 -0.97515 -0.89298 -0.81149 -0.75989 -0.73813 -0.71492 -0.66227 -0.62853 -0.61355 -0.58551 -0.52812 -0.52115 -0.50187 -0.45714 -0.45317 -0.43752 -0.43384 -0.41880 -0.40580 -0.39356 -0.38916 -0.38206 -0.38052 -0.36049 -0.35879 -0.34620 -0.33084 -0.32168 -0.30945 -0.30425 -0.25755 -0.25400 -0.24757 -0.23772 -0.22959 -0.19954 -0.12890 -0.03774 -0.03159 -0.02792 -0.00442 -0.00128 0.02106 0.03238 0.07941 0.09346 0.10163 0.10636 0.11486 0.12102 0.12876 0.13847 0.15064 0.15279 0.16357 0.17151 0.18327 0.20082 0.21154 0.23396 0.23610 0.24279 0.24792 0.24901 0.26188 0.26657 0.28086 0.28931 0.29903 0.30394 0.31445 0.32520 0.33853 0.34792 0.34840 0.36073 0.36960 0.37997 0.39450 0.39835 0.41503 0.42549 0.45963 0.46275 0.47315 0.48527 0.49980 0.50097 0.50811 0.52188 0.54988 0.56647 0.58100 0.58486 0.59520 0.61523 0.65608 0.68058 0.68814 0.72099 0.75946 0.77276 0.77995 0.79111 0.80516 0.84986 0.86302 0.87847 0.88886 0.90119 0.90488 0.93838 0.96359 1.01356 1.04103 1.05423 1.05896 1.08568 1.08753 1.10139 1.14479 1.15577 1.16869 1.22148 1.24726 1.32938 1.46641 1.66245 1.69318 5.09221 5.09661 5.09807 5.14183 5.18583 5.22200 7.38642 7.56044 22.27650 22.39376 22.46515 22.48259 22.55529 22.57184 22.57509 22.67754 22.72198 31.48614 41.52392 41.53885 191.63695 191.84099 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 S S O O N C C C C C C C C C H H H H H H H H H 0.312553 0.311012 -0.195408 -0.196455 -0.203287 -0.258327 -0.245062 0.226528 0.207671 -0.625423 -0.623362 -0.430958 -0.020924 -0.549255 0.267146 0.294386 0.266725 0.294288 0.246303 0.235766 0.243243 0.219208 0.223631 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 S S O O N C C C C C C C C C 0.312553 0.311012 -0.195408 -0.196455 -0.203287 -0.258327 -0.245062 0.226528 0.207671 -0.063891 -0.062349 0.051112 0.222319 -0.106416 0.00000 1.40206040e+00 -1.35232254e-01 3.09208569e-01 1.88626468e+02 8.46899087e+00 1.63182507e+02 3.55190787e+00 2.58222993e+00 8.00701620e+01 -7.8362 -3.5971 -0.0017 -0.0016 0.0005 5.3320 27.5020 42.9307 60.9121 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 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