Gaussian 09 GINC-KIMIK2073 CBGUSER 000038770 EM64L-G09RevD.01 5-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:10,11,12,13,8,9,7,14,6,5,3,4,1,2/E:(1,2)(3,4)(5,6)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,11.1,12.1/rA:23SSO1O1NCC3CCC3C3C3C3C3HHHHHHHHH/rB:;;;s3s4;s1s2;s6;s1;s2s8;s7;s7;s10;s11;s5s12s13;s6;s8;s8;s9;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6986.inp" -scrdir="/scratch/" chk=000038770.chk nprocshared=4 mem=3GB #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 000038770 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 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 6 8 6 9 5 5 14 7 15 10 11 9 16 17 18 19 12 20 13 21 14 22 14 23 1.8254 1.812 1.824 1.8103 1.2548 1.2548 1.4199 1.5121 1.0953 1.3946 1.3949 1.5148 1.0956 1.094 1.0955 1.0941 1.3948 1.0868 1.3949 1.0867 1.395 1.0871 1.395 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 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 6 3 3 4 1 1 1 2 2 7 6 6 10 1 1 1 9 9 16 2 2 2 8 8 18 7 7 12 7 7 13 10 10 14 11 11 14 5 5 12 1 2 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 8 9 4 14 14 2 7 15 7 15 15 10 11 11 9 16 17 16 17 17 8 18 19 18 19 19 12 20 20 13 21 21 14 22 22 14 23 23 12 13 13 96.9168 96.5898 122.0261 118.985 118.9889 110.0826 112.5837 105.8599 112.4258 106.1238 109.3479 120.0088 119.9881 120.0031 107.8158 109.2121 109.6922 111.5042 110.9274 107.6749 107.5219 109.2285 109.8007 111.5393 110.9636 107.7762 120.0065 120.8487 119.1448 120.0027 121.4266 118.5707 119.9981 117.98 122.0219 119.9923 117.988 122.0198 120.0018 120.0008 119.9973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 6 6 6 9 9 9 6 6 6 3 3 4 4 1 1 2 2 15 15 6 6 11 11 6 6 10 10 1 1 1 16 16 16 17 17 17 7 7 20 20 7 7 21 21 10 10 22 22 11 11 23 23 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 6 6 6 8 8 8 6 6 6 9 9 9 14 14 14 14 7 7 7 7 7 7 10 10 10 10 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 2 7 15 9 16 17 1 7 15 8 18 19 12 13 12 13 10 11 10 11 10 11 12 20 12 20 13 21 13 21 2 18 19 2 18 19 2 18 19 14 22 14 22 14 23 14 23 5 13 5 13 5 12 5 12 -9.6429 116.6547 -123.927 36.0133 -85.3009 156.9105 -13.9682 -140.3547 100.1476 38.6739 -82.5157 159.4996 -0.0086 -179.9618 179.9704 0.0171 117.3732 -62.6545 -117.5994 62.3728 0.0027 179.9749 179.971 -0.0253 -0.0013 -179.9975 -179.9672 -0.0215 0.005 179.9508 -49.8007 69.9287 -169.8918 70.0748 -170.1957 -50.0162 -169.922 -50.1925 69.987 -0.0034 -179.9911 179.9929 0.0052 -0.0041 179.9794 -179.9514 0.0321 -179.9489 0.0044 0.0383 179.9916 179.9526 -0.0006 -0.0302 -179.9835 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 5415 LenP2D= 17659. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 5.32D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00082 0.00319 0.00845 0.01426 0.01515 0.01941 0.02089 0.02154 0.02155 0.02156 0.02156 0.02158 0.02164 0.04166 0.04388 0.05621 0.06224 0.06351 0.06756 0.08919 0.09896 0.10297 0.11042 0.11131 0.12287 0.13930 0.15327 0.15997 0.16022 0.16074 0.19365 0.20123 0.20701 0.21495 0.22055 0.23227 0.24028 0.24720 0.24999 0.25059 0.25160 0.25431 0.27522 0.30582 0.31920 0.34170 0.34225 0.34350 0.34358 0.34776 0.35158 0.35190 0.35258 0.35310 0.41952 0.42310 0.43147 0.46413 0.46512 0.46584 0.47869 0.81474 0.82431 RFO step: Lambda=-6.44867720D-08. 1 2 3 0.00220530 0.00000224 0.00000000 0.00000950 0.00000941 0.00000941 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 3.64532 3.58257 3.59577 3.56745 2.44175 2.44135 2.80286 2.85689 2.07943 2.68057 2.68488 2.89149 2.08071 2.08580 2.08187 2.08596 2.66362 2.07074 2.65421 2.06785 2.66461 2.06536 2.67330 2.06545 1.69237 1.64846 2.16419 2.06008 2.05891 1.89335 1.95926 1.84671 1.93006 1.89238 1.93891 2.08636 2.11487 2.08195 1.89099 1.90413 1.85048 1.94644 1.94703 1.92158 1.87603 1.90745 1.85432 1.94972 1.95501 1.91788 2.10919 2.08847 2.08552 2.10686 2.07799 2.09833 2.06750 2.12911 2.08658 2.07111 2.12896 2.08312 2.07663 2.07679 2.12976 0.04220 2.18026 -1.98529 0.51041 -1.61174 2.60249 -0.44780 -2.60350 1.54995 0.82609 -1.29294 2.92181 0.00120 -3.14130 -3.14093 -0.00024 2.06890 -1.06906 -2.09714 1.04808 0.00502 -3.13294 -3.13818 0.00408 -0.00015 -3.14107 3.13944 0.00008 0.00147 -3.13789 -0.89180 1.20056 -2.92237 1.20413 -2.98669 -0.82644 -2.92233 -0.82997 1.33028 -0.00092 3.14145 3.14000 -0.00082 -0.00166 3.14066 3.13767 -0.00319 3.14138 0.00072 -0.00097 3.14156 -3.14009 0.00056 0.00079 3.14144 -0.00008 0.00002 0.00007 0.00002 -0.00009 -0.00009 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00005 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00004 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00002 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00041 -0.00007 0.00042 -0.00002 -0.00003 -0.00003 -0.00009 -0.00018 -0.00004 -0.00003 -0.00004 0.00005 -0.00008 0.00001 -0.00008 0.00001 -0.00002 -0.00002 -0.00005 -0.00002 -0.00002 -0.00002 0.00000 -0.00002 0.00008 -0.00015 -0.00004 0.00003 0.00001 -0.00008 0.00052 0.00005 -0.00026 -0.00028 0.00004 -0.00002 -0.00006 0.00009 -0.00002 0.00003 -0.00017 -0.00003 0.00011 0.00007 0.00002 0.00001 -0.00026 0.00001 0.00005 0.00014 -0.00005 -0.00002 0.00008 -0.00002 -0.00013 0.00015 -0.00003 0.00009 -0.00005 -0.00005 0.00013 -0.00007 -0.00003 -0.00005 0.00007 0.00024 0.00019 0.00057 -0.00022 -0.00019 -0.00019 -0.00018 -0.00060 -0.00030 0.00002 -0.00002 -0.00005 0.00004 0.00001 0.00015 0.00012 0.00248 0.00216 0.00254 0.00222 0.00204 0.00172 -0.00036 -0.00028 -0.00004 0.00003 0.00035 0.00041 0.00003 0.00010 0.00012 0.00015 0.00039 0.00011 0.00015 0.00039 0.00027 0.00031 0.00055 0.00004 0.00004 -0.00004 -0.00004 -0.00001 0.00001 -0.00008 -0.00006 -0.00004 -0.00002 -0.00004 -0.00002 0.00003 0.00000 0.00001 -0.00002 -0.00029 0.00015 0.00015 0.00010 -0.00006 -0.00005 0.00003 0.00010 0.00003 0.00002 0.00002 -0.00012 0.00006 -0.00003 0.00005 -0.00001 0.00001 0.00000 0.00003 0.00000 0.00001 0.00001 0.00001 0.00000 0.00007 -0.00001 0.00000 -0.00002 0.00003 -0.00004 0.00010 0.00011 -0.00007 -0.00015 0.00005 0.00006 0.00000 -0.00006 0.00002 -0.00003 0.00011 0.00000 -0.00002 -0.00007 -0.00004 -0.00007 0.00018 0.00003 0.00000 -0.00010 0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00003 0.00005 -0.00008 0.00003 0.00004 -0.00008 0.00004 0.00002 0.00006 -0.00008 0.00021 0.00015 0.00035 -0.00014 -0.00013 -0.00009 -0.00017 -0.00022 -0.00014 0.00006 0.00009 0.00014 0.00003 0.00002 -0.00001 -0.00003 0.00105 0.00102 0.00102 0.00098 0.00082 0.00078 -0.00011 -0.00018 -0.00007 -0.00014 0.00009 0.00020 0.00005 0.00016 0.00009 -0.00001 -0.00011 0.00007 -0.00003 -0.00013 -0.00004 -0.00014 -0.00024 0.00004 -0.00004 0.00010 0.00002 0.00000 0.00000 -0.00011 -0.00011 0.00000 0.00001 0.00007 0.00009 -0.00002 -0.00003 -0.00001 -0.00003 -0.00070 0.00008 0.00058 0.00008 -0.00008 -0.00008 -0.00006 -0.00008 -0.00002 -0.00001 -0.00002 -0.00008 -0.00002 -0.00001 -0.00003 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00021 -0.00011 -0.00005 0.00001 0.00004 -0.00009 0.00060 0.00016 -0.00035 -0.00044 0.00009 0.00004 -0.00007 0.00003 0.00002 0.00000 -0.00007 -0.00004 0.00010 0.00000 -0.00001 -0.00006 -0.00008 0.00005 0.00004 0.00005 -0.00003 -0.00003 0.00006 0.00000 -0.00012 0.00012 0.00002 0.00001 -0.00003 -0.00001 0.00004 -0.00004 -0.00001 0.00002 0.00000 0.00044 0.00034 0.00091 -0.00037 -0.00033 -0.00028 -0.00035 -0.00082 -0.00043 0.00009 0.00008 0.00009 0.00007 0.00003 0.00014 0.00009 0.00352 0.00316 0.00358 0.00322 0.00286 0.00250 -0.00047 -0.00046 -0.00012 -0.00011 0.00044 0.00061 0.00008 0.00026 0.00020 0.00015 0.00028 0.00018 0.00013 0.00026 0.00022 0.00017 0.00031 0.00008 0.00000 0.00007 -0.00001 -0.00001 0.00001 -0.00019 -0.00017 -0.00005 0.00000 0.00003 0.00007 0.00001 -0.00003 0.00000 -0.00005 3.64462 3.58265 3.59634 3.56753 2.44167 2.44127 2.80280 2.85681 2.07941 2.68056 2.68486 2.89141 2.08068 2.08578 2.08184 2.08596 2.66362 2.07073 2.65419 2.06783 2.66460 2.06535 2.67331 2.06544 1.69258 1.64836 2.16415 2.06009 2.05895 1.89327 1.95986 1.84687 1.92971 1.89194 1.93900 2.08640 2.11480 2.08198 1.89101 1.90413 1.85041 1.94640 1.94713 1.92158 1.87602 1.90739 1.85424 1.94977 1.95505 1.91793 2.10916 2.08845 2.08558 2.10686 2.07787 2.09846 2.06752 2.12912 2.08655 2.07110 2.12900 2.08308 2.07662 2.07681 2.12976 0.04264 2.18060 -1.98438 0.51005 -1.61207 2.60220 -0.44815 -2.60432 1.54952 0.82619 -1.29287 2.92190 0.00127 -3.14127 -3.14079 -0.00015 2.07242 -1.06591 -2.09357 1.05130 0.00788 -3.13044 -3.13865 0.00362 -0.00027 -3.14118 3.13988 0.00070 0.00155 -3.13763 -0.89160 1.20071 -2.92209 1.20432 -2.98656 -0.82618 -2.92211 -0.82980 1.33058 -0.00084 3.14145 3.14007 -0.00083 -0.00167 3.14067 3.13748 -0.00336 3.14133 0.00072 -0.00094 -3.14155 -3.14008 0.00053 0.00078 3.14140 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000090 0.000018 0.009855 0.002205 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.632509e-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 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 6 8 6 9 5 5 14 7 15 10 11 9 16 17 18 19 12 20 13 21 14 22 14 23 1.929 1.8958 1.9028 1.8878 1.2921 1.2919 1.4832 1.5118 1.1004 1.4185 1.4208 1.5301 1.1011 1.1038 1.1017 1.1038 1.4095 1.0958 1.4045 1.0943 1.41 1.0929 1.4147 1.093 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 6 3 3 4 1 1 1 2 2 7 6 6 10 1 1 1 9 9 16 2 2 2 8 8 18 7 7 12 7 7 13 10 10 14 11 11 14 5 5 12 1 2 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 8 9 4 14 14 2 7 15 7 15 15 10 11 11 9 16 17 16 17 17 8 18 19 18 19 19 12 20 20 13 21 21 14 22 22 14 23 23 12 13 13 96.9654 94.45 123.9991 118.034 117.9669 108.4811 112.2571 105.8087 110.5842 108.4251 111.0913 119.5398 121.173 119.2868 108.3456 109.0989 106.0249 111.5225 111.5569 110.0985 107.4884 109.2889 106.2449 111.7109 112.0136 109.8866 120.8478 119.6607 119.4914 120.7142 119.06 120.2257 118.459 121.989 119.5521 118.6656 121.9804 119.3539 118.982 118.9915 122.0265 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 6 6 6 9 9 9 6 6 6 3 3 4 4 1 1 2 2 15 15 6 6 11 11 6 6 10 10 1 1 1 16 16 16 17 17 17 7 7 20 20 7 7 21 21 10 10 22 22 11 11 23 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 6 6 6 8 8 8 6 6 6 9 9 9 14 14 14 14 7 7 7 7 7 7 10 10 10 10 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 2 7 15 9 16 17 1 7 15 8 18 19 12 13 12 13 10 11 10 11 10 11 12 20 12 20 13 21 13 21 2 18 19 2 18 19 2 18 19 14 22 14 22 14 23 14 23 5 13 5 13 5 12 5 2.4179 124.92 -113.7488 29.2445 -92.3461 149.1117 -25.6573 -149.1697 88.8057 47.3317 -74.0802 167.4072 0.0688 -179.9832 -179.9619 -0.0139 118.5392 -61.2528 -120.1574 60.0506 0.2878 -179.5042 -179.8046 0.234 -0.0086 -179.97 179.8768 0.0048 0.0843 -179.7877 -51.0962 68.7872 -167.4397 68.9918 -171.1247 -47.3517 -167.4372 -47.5537 76.2193 -0.0527 179.9917 179.9088 -0.0469 -0.0953 179.9467 179.7752 -0.1828 179.9876 0.0413 -0.0556 -180.002 -179.9141 0.0322 0.045 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:10,11,12,13,8,9,7,14,6,5,3,4,1,2/E:(1,2)(3,4)(5,6)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,11.1,12.1/rA:23SSO1O1NCC3CCC3C3C3C3C3HHHHHHHHH/rB:;;;s3s4;s1s2;s6;s1;s2s8;s7;s7;s10;s11;s5s12s13;s6;s8;s8;s9;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.990975 0.000000 7.428999 7.423668 0.000000 7.196520 7.188938 2.195290 0.000000 6.640866 6.634673 1.254832 1.254845 0.000000 1.825420 1.824046 6.424306 6.424400 5.721781 0.000000 2.781824 2.778111 4.941180 4.941348 4.209699 1.512081 0.000000 1.811950 2.687581 8.531100 7.957979 7.593372 2.722493 3.784838 0.000000 2.693975 1.810278 8.845854 8.428458 7.975741 2.713325 3.982900 1.514841 0.000000 3.826578 3.824897 4.121860 4.721660 3.714241 2.518099 1.394650 5.070823 5.172176 0.000000 3.301447 3.294419 4.721601 4.121986 3.714256 2.518068 1.394920 3.913014 4.337569 2.415876 0.000000 4.970871 4.967757 2.727780 3.570057 2.437859 3.801357 2.415847 6.171808 6.371262 1.394839 2.789731 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0.000000 5.361000 5.291310 3.974411 2.428804 2.691482 4.741745 3.457691 6.087525 6.537358 3.924790 2.189410 3.448862 1.092990 2.170662 5.605196 5.583580 7.047630 7.338377 7.049364 5.020569 2.534356 4.333463 0.000000 1.4872755 0.2317690 0.2308456 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= 169 169 169 169 169 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 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= 5372 LenP2D= 17405. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 6.03D-04 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= 169 169 169 169 169 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1348.38684371172 -1348.50697642446 -0.120132712744 -1348.68931929889 -0.182342874427 -1348.69523544987 -0.005916150983 -1348.71766611601 -0.022430666139 -1348.71885507532 -0.001188959309 -1348.71903258857 -0.000177513246 -1348.71903918721 -0.000006598647 -1348.71907122048 -0.000032033263 -1348.71925402963 -0.000182809151 -1348.71925422711 -0.000000197480 -1348.71925415460 0.000000072504 -1348.71925422217 -0.000000067562 -1348.71925432842 -0.000000106253 -1348.71925432994 -0.000000001520 -1348.71925433009 -0.000000000156 -1348.71925433012 -0.000000000024 -1348.71925433 17 1.345152841876e+03 -5.306519981596e+03 1.550213811560e+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= 402653184 MDV= 286633748 LenX= 286633748 LenY= 286603031 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. -2.71752727e+00 6.63459513e-02 -8.15136359e-03 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 -0.000110607 0.005381313 -0.043008804 0.011872895 -0.003913207 0.043090597 0.028282245 0.043827808 -0.002958429 0.008987011 -0.051164899 0.003564446 0.002545259 -0.000251451 0.000062935 0.018309511 0.024442740 -0.001470293 -0.022758665 0.002282000 0.003136470 -0.010683108 -0.019662306 0.006454570 -0.021627909 -0.003081538 -0.006006554 0.002956452 0.005374797 -0.000340144 0.006711781 -0.010127055 0.000765752 0.004920159 0.017898454 -0.001521120 -0.007800196 -0.018863340 0.000966970 -0.023662678 0.006994653 -0.000500960 0.002225730 0.005085768 -0.003137280 0.000997398 -0.004976478 0.003667286 -0.003941239 0.001453681 -0.005878058 -0.003880525 0.002765263 -0.003645612 0.000281424 -0.003901781 0.006310058 -0.003054073 0.004951848 -0.000245593 -0.005336398 -0.001597769 0.000374873 0.007493195 -0.000825435 0.000120766 0.007272338 -0.002093067 0.000198125 0.051164899 0.014154787 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1348.73894133996 -1348.73903203974 -0.000090699782 -1348.73903277337 -0.000000733630 -1348.73903274545 0.000000027926 -1348.73911011114 -0.000077365692 -1348.73909317954 0.000016931599 -1348.73910968979 -0.000016510246 -1348.73911087171 -0.000001181921 -1348.73911092611 -0.000000054406 -1348.73911092742 -0.000000001302 -1348.73911092770 -0.000000000283 -1348.73911092774 -0.000000000037 -1348.73911092771 0.000000000030 -1348.73911093 13 1.343997193403e+03 -5.255478552613e+03 1.525544130750e+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= 402653184 MDV= 286633748 LenX= 286633748 LenY= 286603031 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 -88.104905 -88.099222 -18.800530 -18.800365 -14.211173 -9.982938 -9.979566 -9.955876 -9.955731 -9.953725 -9.943261 -9.941175 -9.940539 -9.937229 -7.705511 -7.699635 -5.729134 -5.724528 -5.723423 -5.718646 -5.713968 -5.708044 -1.109313 -0.953975 -0.826186 -0.794811 -0.754010 -0.711725 -0.700383 -0.684757 -0.638261 -0.587277 -0.564050 -0.555362 -0.533943 -0.497433 -0.468653 -0.463825 -0.452144 -0.442808 -0.431073 -0.423687 -0.417966 -0.407855 -0.381470 -0.377155 -0.368152 -0.348077 -0.342366 -0.333024 -0.321493 -0.288067 -0.270178 -0.259757 -0.258791 -0.257079 -0.238516 -0.216049 -0.209609 -0.140236 -0.070395 -0.063963 -0.053250 -0.000536 0.014805 0.015514 0.052664 0.076827 0.082803 0.091363 0.096949 0.111061 0.119062 0.130706 0.141058 0.143486 0.150491 0.156082 0.169926 0.180160 0.191175 0.203901 0.229225 0.246152 0.248962 0.253926 0.267590 0.275221 0.281978 0.290069 0.293769 0.305721 0.312520 0.324738 0.324925 0.332676 0.345114 0.350370 0.357632 0.372472 0.383579 0.385537 0.398223 0.402598 0.417985 0.435872 0.444954 0.467472 0.471272 0.484765 0.526492 0.535942 0.536926 0.554716 0.588947 0.590428 0.599451 0.616309 0.624685 0.632842 0.655843 0.671559 0.676125 0.689485 0.732108 0.735898 0.759874 0.792215 0.806315 0.825629 0.855034 0.884107 0.895779 0.900428 0.916687 0.954873 0.999056 1.018450 1.025435 1.040218 1.060118 1.079049 1.131537 1.171735 1.180233 1.220735 1.278394 1.339431 1.374718 1.440807 1.542252 1.739831 5.107230 5.124820 5.137479 5.151132 5.204009 5.216093 7.368866 7.392246 22.264813 22.469265 22.499038 22.544316 22.576209 22.589621 22.627149 22.692353 22.746995 31.341440 41.448172 41.552721 191.604483 191.632616 121.096232 121.096289 29.116801 29.116917 22.046871 15.957677 15.954747 15.957373 15.955335 15.957379 15.954196 15.954179 15.954636 15.954362 18.393223 18.393498 17.453522 17.460047 17.453629 17.460430 17.474242 17.474501 2.496404 2.819062 1.552935 1.641859 1.710185 1.633183 1.704454 2.176018 2.037936 1.493651 2.069095 1.670156 1.485691 2.171391 1.705731 1.595522 1.420234 1.406843 1.936471 1.311805 1.413421 1.220903 1.382145 1.277490 1.292699 1.571453 1.335280 1.484327 1.654005 1.891088 2.215559 1.424646 1.433771 2.383198 2.587997 1.882402 1.873503 2.428055 1.532976 1.873960 1.993741 2.212179 2.119970 1.959331 2.436424 1.440099 1.488150 1.788392 1.611558 1.366654 1.247431 1.327216 1.411270 1.627386 1.744494 1.810656 1.462370 1.625153 1.676974 2.024968 1.665797 1.312410 1.359819 1.673939 1.439149 1.547613 1.433626 1.524160 1.767449 1.608695 1.438637 1.360208 1.509783 2.057216 1.579527 1.696051 1.892372 1.972597 2.286748 2.223223 2.154389 1.675317 1.995569 2.148960 2.191925 1.827047 2.199593 2.542291 2.093348 2.537612 2.602540 2.406301 2.877538 2.973708 2.716845 2.711373 2.585971 2.110860 2.544016 2.589711 2.600397 2.279714 2.511729 2.325865 2.222442 2.863977 2.714598 2.262285 2.458637 2.764835 2.888701 2.946662 3.167670 2.945976 2.887117 3.085976 2.923706 2.963536 2.777838 3.063199 2.652247 2.727436 2.666262 2.679080 2.722873 2.835356 3.900442 2.989451 4.837621 5.361529 13.897229 13.841343 13.882613 13.845527 13.875826 13.869157 29.709046 29.723510 57.408713 57.409445 57.412545 57.406973 57.399801 57.382784 57.386300 57.398955 57.382557 80.066776 105.851833 105.838789 495.158779 495.190177 1.343997193403D+03 PT1582.100S Fri May 5 22:23:44 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 0.315358 0.317594 -0.204235 -0.203362 0.034668 -1.108045 0.689449 -0.667814 -0.675652 -0.453390 -0.279661 -0.359110 -0.370480 0.376378 0.371631 0.279545 0.280600 0.287974 0.278959 0.253110 0.258471 0.290119 0.287893 0.00000 -9.98294 -9.97957 -9.95588 -9.95573 -9.95372 -9.94326 -9.94118 -9.94054 -9.93723 -7.70551 -7.69964 -5.72913 -5.72453 -5.72342 -5.71865 -5.71397 -5.70804 -1.10931 -0.95397 -0.82619 -0.79481 -0.75401 -0.71173 -0.70038 -0.68476 -0.63826 -0.58728 -0.56405 -0.55536 -0.53394 -0.49743 -0.46865 -0.46382 -0.45214 -0.44281 -0.43107 -0.42369 -0.41797 -0.40785 -0.38147 -0.37715 -0.36815 -0.34808 -0.34237 -0.33302 -0.32149 -0.28807 -0.27018 -0.25976 -0.25879 -0.25708 -0.23852 -0.21605 -0.20961 -0.14024 -0.07040 -0.06396 -0.05325 -0.00054 0.01481 0.01551 0.05266 0.07683 0.08280 0.09136 0.09695 0.11106 0.11906 0.13071 0.14106 0.14349 0.15049 0.15608 0.16993 0.18016 0.19118 0.20390 0.22923 0.24615 0.24896 0.25393 0.26759 0.27522 0.28198 0.29007 0.29377 0.30572 0.31252 0.32474 0.32493 0.33268 0.34511 0.35037 0.35763 0.37247 0.38358 0.38554 0.39822 0.40260 0.41798 0.43587 0.44495 0.46747 0.47127 0.48477 0.52649 0.53594 0.53693 0.55472 0.58895 0.59043 0.59945 0.61631 0.62469 0.63284 0.65584 0.67156 0.67613 0.68949 0.73211 0.73590 0.75987 0.79222 0.80632 0.82563 0.85503 0.88411 0.89578 0.90043 0.91669 0.95487 0.99906 1.01845 1.02543 1.04022 1.06012 1.07905 1.13154 1.17173 1.18023 1.22073 1.27839 1.33943 1.37472 1.44081 1.54225 1.73983 5.10723 5.12482 5.13748 5.15113 5.20401 5.21609 7.36887 7.39225 22.26481 22.46927 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1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 0.74108 1.22729 0.97842 1.00804 1.07974 0.86144 1.79774 1.80263 1.79367 0.21138 0.21053 0.21244 0.68629 0.75007 0.62844 0.58976 0.68562 0.50988 0.74108 1.22729 0.97844 1.00794 1.08020 0.86901 1.79097 1.80910 1.79408 0.21229 0.20955 0.21226 0.60097 0.83282 0.63534 0.39537 0.85899 0.50260 1.13276 0.85883 0.99127 0.93088 1.19452 1.05105 1.03985 0.35735 0.28140 0.37149 1.13276 0.85882 0.99145 0.93068 1.32874 0.91861 1.03791 0.42928 0.20945 0.37058 1.15967 0.83046 0.89534 0.64533 1.00443 0.94270 0.95990 0.17380 0.04891 0.31236 1.17447 0.81396 0.69452 1.01320 0.86937 0.92881 0.76564 0.12393 0.40543 0.16029 1.17443 0.81396 0.76034 0.37447 0.89066 0.92571 0.75576 -0.23401 -0.30362 0.21349 1.17437 0.81421 0.72242 0.74812 0.87280 0.90343 0.85617 0.22817 0.18934 0.11122 1.17435 0.81423 0.72080 0.75697 0.83610 0.93539 0.86544 0.15001 0.25396 0.12161 1.17439 0.81404 0.75281 0.56981 0.91547 0.93779 0.75943 0.09116 0.16774 0.23932 1.17439 0.81400 0.75443 0.55851 0.92997 0.93197 0.74690 0.05926 0.09507 0.21858 1.17438 0.81403 0.75557 0.56219 0.94282 0.93027 0.74039 0.12056 0.09457 0.21262 1.17438 0.81404 0.75587 0.56093 0.92280 0.94988 0.74257 0.07389 0.14271 0.21825 1.17441 0.81400 0.76944 0.36630 0.77471 0.95341 0.84161 -0.07750 -0.21785 0.22305 0.51189 0.14885 0.50935 0.21240 0.50634 0.22399 0.50858 0.21146 0.50621 0.22187 0.51397 0.23994 0.51134 0.22496 0.50643 0.20564 0.50639 0.20780 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 0.225526 0.241702 -0.209396 -0.208284 0.027097 -0.949610 0.628809 -0.620240 -0.628862 -0.421963 -0.283079 -0.347413 -0.355304 0.378429 0.339260 0.278248 0.269669 0.279963 0.271918 0.246093 0.263701 0.287927 0.285808 0.00000 -2.76547076e+00 1.58846832e-01 4.72959756e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.0291 0.4037 0.1202 7.0417 -103.7731 -89.8769 -102.1963 7.3813 -1.3958 -0.6758 -5.1576 8.7385 -3.5809 7.3813 -1.3958 -0.6758 -87.7643 14.2824 2.7900 34.6208 -12.4413 4.5198 63.8974 -2.4208 -1.7530 0.7722 -5238.5341 -505.5103 -537.6217 97.1098 -42.0466 -33.9536 -11.3049 -13.3864 -8.7993 -965.2530 -938.7964 -189.8400 5.6305 -1.5753 -2.5046 0 -1348.7391109 4.973E-9 3.47E-5 -3.8345853,6.496865,-2.6622797,5.48782,-1.0377482,-0.5024705 C01 [X(C9H9N1O2S2)] -2.7654708 0.1588468 0.047296 @ 0.000028179 0.000051155 0.000066169 -0.000010441 -0.000011625 0.000070619 -0.000053466 -0.000074863 0.000003484 -0.000025601 0.000084537 -0.000006325 0.000064415 -0.000012140 0.000014900 0.000045305 -0.000026355 -0.000175299 -0.000011783 0.000006797 0.000021864 -0.000039907 0.000007014 0.000065235 -0.000022237 -0.000027033 -0.000074655 0.000008248 0.000014065 0.000007706 0.000002087 -0.000007340 -0.000002206 -0.000001519 -0.000021254 0.000004468 0.000000434 0.000013571 0.000000823 0.000015903 -0.000002889 -0.000001102 -0.000012644 -0.000006836 0.000011203 0.000001786 0.000007459 -0.000004646 0.000012807 -0.000003967 -0.000010779 0.000009478 0.000000469 0.000003921 0.000002313 0.000009208 0.000006539 -0.000001796 -0.000007081 -0.000002632 -0.000002741 0.000005692 -0.000002396 -0.000004196 0.000000664 0.000000089 -0.000004626 0.000000752 0.000003022 218.2317999999999 AuxInfo=1/0/N:10,11,12,13,8,9,7,14,6,5,3,4,1,2/E:(1,2)(3,4)(5,6)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,11.1,12.1/rA:23SSO1O1NCC3CCC3C3C3C3C3HHHHHHHHH/rB:;;;s3s4;s1s2;s6;s1;s2s8;s7;s7;s10;s11;s5s12s13;s6;s8;s8;s9;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000038770 EM64L-G09RevD.01 5-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:10,11,12,13,8,9,7,14,6,5,3,4,1,2/E:(1,2)(3,4)(5,6)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,11.1,12.1/rA:23SSO1O1NCC3CCC3C3C3C3C3HHHHHHHHH/rB:;;;s3s4;s1s2;s6;s1;s2s8;s7;s7;s10;s11;s5s12s13;s6;s8;s8;s9;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9450.inp" -scrdir="/scratch/" chk=000038770-Freq.chk nprocshared=8 mem=31GB #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 000038770 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| 0.000209 0.000051 0.044987 0.013893 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.737361e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1037.1981187365 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:10,11,12,13,8,9,7,14,6,5,3,4,1,2/E:(1,2)(3,4)(5,6)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,11.1,12.1/rA:23SSO1O1NCC3CCC3C3C3C3C3HHHHHHHHH/rB:;;;s3s4;s1s2;s6;s1;s2s8;s7;s7;s10;s11;s5s12s13;s6;s8;s8;s9;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.109471 0.000000 7.580263 7.532894 0.000000 7.325331 7.264475 2.281547 0.000000 6.779036 6.724408 1.292117 1.291905 0.000000 1.929019 1.902798 6.508758 6.513357 5.803775 0.000000 2.866325 2.815838 5.031249 5.028240 4.292100 1.511799 0.000000 1.895817 2.764267 8.881740 8.330520 7.949726 2.863952 3.996826 0.000000 2.785931 1.887813 9.074782 8.697669 8.219166 2.782426 4.096405 1.530111 0.000000 3.933161 3.898744 4.183951 4.802537 3.778479 2.532244 1.418499 5.278288 5.269162 0.000000 3.383074 3.315581 4.805673 4.180172 3.778954 2.554952 1.420776 4.211611 4.542802 2.450002 0.000000 5.086140 5.045184 2.775271 3.650178 2.492959 3.835387 2.459544 6.434538 6.516102 1.409530 2.836415 0.000000 4.665472 4.599802 3.655324 2.776386 2.497014 3.845213 2.455573 5.580074 5.933488 2.832218 1.404548 2.470857 0.000000 5.362052 5.307191 2.381373 2.380364 1.483207 4.320577 2.808893 6.536001 6.770948 2.422648 2.424925 1.410048 1.414652 0.000000 2.467489 2.480938 6.793527 7.135810 6.273917 1.100386 2.166488 3.508881 3.208783 2.615385 3.466171 4.023439 4.621839 4.817974 0.000000 2.484444 3.037374 8.761957 7.937059 7.721181 3.333501 4.142744 1.101063 2.188547 5.527448 3.977667 6.523143 5.257662 6.386564 4.193959 0.000000 2.442889 3.764158 9.821009 9.283953 8.906233 3.768927 4.961017 1.103757 2.191024 6.177344 5.216675 7.359641 6.562123 7.500433 4.241107 1.807170 0.000000 3.061989 2.480232 9.532362 9.383101 8.784888 3.058579 4.528522 2.191366 1.101678 5.512956 5.237976 6.855904 6.629475 7.309373 3.102738 3.106687 2.484703 0.000000 3.786120 2.438892 9.811375 9.281557 8.899863 3.760533 4.951763 2.196788 1.103844 6.163345 5.215213 7.347463 6.559933 7.493160 4.231117 2.487630 2.668394 1.805406 0.000000 4.160578 4.143047 4.841910 5.773309 4.659842 2.730378 2.179749 5.554602 5.398346 1.095790 3.443160 2.169856 3.928002 3.417667 2.346480 5.994944 6.365410 5.422514 6.346951 0.000000 3.175684 3.105170 5.780071 4.846336 4.665848 2.755515 2.174011 3.578836 4.050572 3.437238 1.094261 3.930592 2.171999 3.423436 3.820931 3.121024 4.581642 4.903463 4.588844 4.341193 0.000000 5.991621 5.957851 2.430046 3.972689 2.690203 4.724741 3.460655 7.417301 7.443590 2.193970 3.928996 1.092940 3.450972 2.168625 4.723630 7.568489 8.311841 7.690854 8.297381 2.528114 5.023238 0.000000 5.361000 5.291311 3.974411 2.428805 2.691483 4.741745 3.457691 6.087525 6.537358 3.924790 2.189410 3.448862 1.092990 2.170662 5.605196 5.583579 7.047629 7.338377 7.049363 5.020568 2.534356 4.333462 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:10,11,12,13,8,9,7,14,6,5,3,4,1,2/E:(1,2)(3,4)(5,6)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,11.1,12.1/rA:23SSO1O1NCC3CCC3C3C3C3C3HHHHHHHHH/rB:;;;s3s4;s1s2;s6;s1;s2s8;s7;s7;s10;s11;s5s12s13;s6;s8;s8;s9;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.4872757 0.2317690 0.2308456 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= 5372 LenP2D= 17405. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 6.03D-04 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= 169 169 169 169 169 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1348.39614038298 -1348.51631828176 -0.120177898773 -1348.70406727512 -0.187748993367 -1348.70933352206 -0.005266246932 -1348.73728946783 -0.027955945774 -1348.73839988124 -0.001110413411 -1348.73862640430 -0.000226523062 -1348.73884659439 -0.000220190085 -1348.73887212885 -0.000025534465 -1348.73908243904 -0.000210310189 -1348.73908270352 -0.000000264479 -1348.73908271169 -0.000000008172 -1348.73908280077 -0.000000089080 -1348.73908290038 -0.000000099607 -1348.73908290476 -0.000000004381 -1348.73908290523 -0.000000000465 -1348.73908290527 -0.000000000043 -1348.73908290525 0.000000000021 -1348.73908291 18 1.343997293924e+03 -5.255478850093e+03 1.525544354527e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699669. IVT= 112144 IEndB= 112144 NGot= 4160749568 MDV= 4044729500 LenX= 4044729500 LenY= 4044698783 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= 4160749160 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118594540. 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= 6.61D+02 1.29D+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= 4.71D+02 5.73D+00. 69 vectors produced by pass 2 Test12= 9.42D-15 1.39D-09 XBig12= 1.23D+00 1.90D-01. 69 vectors produced by pass 3 Test12= 9.42D-15 1.39D-09 XBig12= 1.40D-03 4.84D-03. 59 vectors produced by pass 4 Test12= 9.42D-15 1.39D-09 XBig12= 2.31D-07 4.80D-05. 11 vectors produced by pass 5 Test12= 9.42D-15 1.39D-09 XBig12= 3.26D-11 1.14D-06. 2 vectors produced by pass 6 Test12= 9.42D-15 1.39D-09 XBig12= 1.15D-14 2.07D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 348 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 242.388 -9.523 126.639 -0.001 7.706 96.536 438.030 -30.888 319.419 2.796 37.125 186.988 (Enter /mnt/data/applications/G09/g09/l716.exe) PT715.500S Fri May 5 22:25:15 2017 -88.10492 -88.09919 -18.80054 -18.80037 -14.21118 -9.98293 -9.97957 -9.95588 -9.95573 -9.95372 -9.94326 -9.94118 -9.94054 -9.93723 -7.70552 -7.69961 -5.72914 -5.72454 -5.72340 -5.71862 -5.71398 -5.70802 -1.10932 -0.95398 -0.82619 -0.79481 -0.75401 -0.71172 -0.70038 -0.68475 -0.63826 -0.58728 -0.56405 -0.55536 -0.53394 -0.49744 -0.46866 -0.46382 -0.45214 -0.44281 -0.43107 -0.42369 -0.41797 -0.40785 -0.38147 -0.37715 -0.36815 -0.34807 -0.34237 -0.33302 -0.32149 -0.28806 -0.27018 -0.25976 -0.25879 -0.25708 -0.23852 -0.21606 -0.20959 -0.14024 -0.07040 -0.06396 -0.05325 -0.00054 0.01480 0.01552 0.05266 0.07683 0.08280 0.09136 0.09695 0.11107 0.11906 0.13071 0.14106 0.14349 0.15049 0.15608 0.16993 0.18016 0.19118 0.20390 0.22923 0.24615 0.24902 0.25393 0.26759 0.27522 0.28199 0.29009 0.29377 0.30573 0.31253 0.32473 0.32492 0.33268 0.34512 0.35037 0.35766 0.37247 0.38358 0.38553 0.39822 0.40260 0.41799 0.43587 0.44495 0.46746 0.47127 0.48476 0.52649 0.53595 0.53692 0.55470 0.58893 0.59044 0.59946 0.61632 0.62469 0.63285 0.65585 0.67155 0.67612 0.68947 0.73212 0.73591 0.75990 0.79222 0.80635 0.82562 0.85504 0.88410 0.89578 0.90044 0.91669 0.95489 0.99906 1.01846 1.02544 1.04023 1.06014 1.07906 1.13154 1.17174 1.18026 1.22075 1.27840 1.33945 1.37470 1.44081 1.54225 1.73982 5.10724 5.12484 5.13747 5.15117 5.20402 5.21608 7.36887 7.39225 22.26481 22.46927 22.49904 22.54432 22.57621 22.58962 22.62715 22.69235 22.74699 31.34143 41.44817 41.55272 191.60449 191.63262 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 0.225601 0.241588 -0.209392 -0.208271 0.027098 -0.949489 0.628844 -0.620319 -0.628888 -0.421850 -0.283174 -0.347457 -0.355170 0.378337 0.339243 0.278261 0.269675 0.279985 0.271935 0.246070 0.263672 0.287937 0.285765 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 0.225601 0.241588 -0.209392 -0.208271 0.027098 -0.610245 0.628844 -0.072384 -0.076968 -0.175780 -0.019502 -0.059520 -0.069405 0.378337 0.00000 2.76117857e+00 2.24070898e-01 -2.48616941e-02 2.42387999e+02 -9.52260408e+00 1.26639448e+02 -1.14477330e-03 7.70618823e+00 9.65360378e+01 -13.0078 -4.7398 -0.0018 -0.0014 -0.0008 4.5540 22.7235 30.9978 55.6047 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 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 22.1734 30.9176 55.5842 69.6719 124.0403 151.3239 200.4559 239.2243 280.1404 310.7408 380.1532 406.8699 411.4570 441.0558 491.9743 502.9062 611.1130 621.4974 630.0619 633.9940 650.5769 673.5985 696.2652 756.0329 769.6151 832.5238 843.3210 853.9300 871.4911 951.2314 984.3367 990.3313 1003.8789 1004.4237 1092.2906 1103.2993 1107.2055 1143.5145 1159.8902 1177.8369 1204.5226 1219.7038 1236.5990 1260.3102 1290.4109 1303.4296 1365.4383 1406.2404 1418.8625 1429.8750 1440.1374 1476.8459 1594.7014 1605.8267 3026.4372 3034.2536 3070.2124 3099.9235 3117.7861 3140.0009 3158.3041 3183.9664 3186.5631 4.9953 4.6020 10.4844 6.4434 10.1942 8.9788 10.4309 2.1274 5.8864 6.6775 14.7981 2.8748 9.0774 3.4880 3.8563 7.7935 6.4804 6.0152 7.0978 4.2465 6.5294 4.0864 5.8732 4.2903 8.6060 5.4256 1.2667 1.5658 1.7524 1.4656 1.3489 1.3775 2.9816 2.3692 3.2661 1.0536 1.3092 1.3453 1.1170 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