Gaussian 09 GINC-KIMIK2019 CBGUSER 000227048 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 200.17349999999993 0 1 AuxInfo=1/0/N:14,13,12,10,7,9,6,8,11,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,6.3,8.3,9.3,13.1/rA:26SOO1NNCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4;s1s6;s1;s5s8;s8;s2s3s6;s9;s10;s12s13;s6;s7;s7;s10;s4;s4;s12;s13;s14;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25453.inp" -scrdir="/scratch/" chk=000227048.chk nprocshared=4 mem=7500MB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000227048 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 32 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 12 12 13 13 14 7 8 11 26 11 6 19 20 9 24 25 7 11 15 16 17 9 10 12 13 18 14 21 14 22 23 1.8214 1.7883 1.357 0.9809 1.2256 1.4643 1.0195 1.0195 1.4138 1.0112 1.0114 1.5299 1.5173 1.0969 1.0961 1.0957 1.3958 1.3957 1.3949 1.395 1.0871 1.3951 1.0871 1.3946 1.086 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 11 6 6 19 9 9 24 4 4 4 7 7 11 1 1 1 6 6 16 1 1 9 5 5 8 8 8 13 2 2 3 9 9 14 10 10 14 12 12 13 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 8 26 19 20 20 24 25 25 7 11 15 11 15 15 6 16 17 16 17 17 9 10 10 8 12 12 13 18 18 3 6 6 14 21 21 14 22 22 13 23 23 101.2486 111.8991 109.5717 109.5901 106.1193 120.2329 119.6759 120.0911 110.0116 107.5291 108.2681 112.2606 109.6618 109.0071 111.9578 108.3629 108.7677 110.1409 109.7381 107.7648 122.0211 118.1053 119.8735 121.5505 118.3891 120.0604 120.0685 121.5743 118.352 122.8193 113.7962 123.3631 119.9955 120.8306 119.1739 119.9961 120.0163 119.9873 120.0059 120.005 119.989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 8 8 8 7 7 26 26 19 19 19 20 20 20 24 24 25 25 4 4 4 11 11 11 15 15 15 4 4 7 7 15 15 1 1 10 10 1 1 9 9 5 5 8 8 8 8 18 18 9 9 21 21 10 10 22 22 1 1 1 1 1 2 2 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 7 7 7 8 8 11 11 6 6 6 6 6 6 9 9 9 9 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 6 16 17 9 10 3 6 7 11 15 7 11 15 8 12 8 12 1 16 17 1 16 17 1 16 17 2 3 2 3 2 3 5 12 5 12 13 18 13 18 14 21 14 21 14 22 14 22 13 23 13 23 12 23 12 23 179.9974 58.3288 -58.5642 -120.0196 60.0013 0.5944 178.9643 173.7025 -63.7615 53.88 57.6435 -179.8205 -62.179 179.9666 -0.0327 0.1201 -179.8791 178.9626 -60.3959 58.0848 59.2643 179.9057 -61.6135 -62.0649 58.5766 177.0573 117.8055 -63.8348 -121.0589 57.3008 0.6448 179.0046 0.0125 -179.9882 179.9913 -0.0094 179.9988 0.8345 0.0192 -179.1451 179.9995 -0.0107 0.0002 179.9901 -0.0197 -179.812 179.1712 -0.6211 -0.0007 179.9536 -179.9907 -0.0364 0.0104 -179.9439 179.8028 -0.1515 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 133 156 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 31704 LenC2= 5707 LenP2D= 18677. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 6.56D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00079 0.00398 0.00551 0.00725 0.00907 0.01027 0.01637 0.01913 0.02026 0.02151 0.02154 0.02157 0.02159 0.02166 0.02233 0.02250 0.02364 0.02822 0.04739 0.04940 0.05172 0.05578 0.06128 0.06864 0.11183 0.13767 0.14889 0.15686 0.15955 0.16000 0.16003 0.16009 0.16051 0.16059 0.16126 0.16908 0.18567 0.20057 0.22029 0.22288 0.22776 0.24025 0.24686 0.24914 0.25243 0.25905 0.26743 0.29073 0.30916 0.33828 0.34121 0.34155 0.34397 0.35126 0.35245 0.35272 0.36196 0.37953 0.41856 0.42448 0.43231 0.44008 0.44445 0.45647 0.45790 0.45953 0.46451 0.46606 0.48506 0.49982 0.51308 0.91167 RFO step: Lambda=-5.78543134D-08. 1 2 0.00114574 0.00000100 0.00000107 0.00000088 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 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 D56 3.60590 3.49777 2.65484 1.88126 2.35317 2.79571 1.93585 1.93461 2.62819 1.91802 1.92590 2.90563 2.89914 2.11230 2.08426 2.07811 2.70633 2.66693 2.69906 2.67044 2.06955 2.65982 2.07336 2.67640 2.06825 2.07190 1.76675 1.91117 1.98754 1.98751 1.97778 2.11129 2.07591 2.09599 1.91454 1.86432 1.98195 1.94073 1.90308 1.85883 1.91080 1.88964 1.87884 1.92430 1.94165 1.91732 2.07463 2.09786 2.11036 2.11439 2.11166 2.05714 2.10298 2.07209 2.10806 2.13025 1.91024 2.24243 2.10809 2.07775 2.09734 2.07907 2.09676 2.10733 2.10867 2.08050 2.09401 -2.42579 1.75899 -0.31287 -1.94216 1.22695 0.01398 -3.10486 -3.04498 -0.93973 1.10403 0.93408 3.03933 -1.20009 3.14080 -0.00017 0.00177 -3.13920 -2.89080 -0.81369 1.31795 1.33409 -2.87198 -0.74034 -0.71034 1.36677 -2.78478 1.11698 -1.99997 -3.07777 0.08846 -1.00655 2.15968 0.03084 -3.11135 -3.13847 0.00253 3.12035 -0.03266 0.00684 3.13702 3.13399 -0.00309 -0.00700 3.13911 -0.01168 3.13666 3.14157 0.00672 0.00219 -3.13997 3.13922 -0.00295 0.00722 -3.13380 -3.14116 0.00101 -0.00003 -0.00004 -0.00008 -0.00001 0.00003 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00011 -0.00008 -0.00015 0.00001 0.00009 -0.00013 -0.00007 -0.00009 -0.00005 0.00000 0.00001 0.00008 -0.00006 0.00003 0.00001 -0.00001 0.00015 -0.00004 0.00003 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00006 0.00001 0.00025 0.00024 0.00029 0.00001 -0.00007 0.00006 0.00001 0.00006 0.00015 -0.00010 -0.00010 -0.00002 0.00006 -0.00006 -0.00001 -0.00006 0.00000 0.00008 -0.00004 0.00009 -0.00006 0.00006 -0.00004 -0.00002 0.00006 -0.00003 -0.00003 0.00000 0.00016 -0.00016 0.00002 -0.00006 0.00004 -0.00001 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00028 0.00035 0.00030 0.00043 0.00051 -0.00003 -0.00018 0.00066 0.00058 0.00069 -0.00026 -0.00034 -0.00024 0.00143 0.00157 -0.00115 -0.00101 -0.00003 -0.00010 -0.00005 -0.00005 -0.00013 -0.00008 0.00009 0.00002 0.00007 -0.00043 -0.00060 -0.00044 -0.00060 -0.00063 -0.00080 0.00035 0.00022 0.00027 0.00014 -0.00011 -0.00016 -0.00004 -0.00008 -0.00026 -0.00018 -0.00013 -0.00005 -0.00008 -0.00008 -0.00004 -0.00003 0.00001 -0.00004 -0.00007 -0.00012 0.00010 0.00015 0.00009 0.00014 -0.00013 -0.00015 -0.00012 -0.00003 0.00001 -0.00002 0.00002 0.00004 0.00003 -0.00001 0.00000 0.00003 0.00008 0.00005 0.00000 0.00000 -0.00006 0.00003 -0.00001 0.00002 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00011 0.00010 -0.00005 -0.00006 -0.00001 -0.00002 0.00003 -0.00001 -0.00005 0.00022 -0.00018 0.00021 -0.00010 -0.00008 -0.00004 0.00010 0.00001 0.00006 -0.00006 -0.00007 0.00002 0.00002 -0.00004 -0.00013 0.00009 0.00004 0.00004 -0.00005 0.00002 -0.00006 0.00007 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00037 -0.00047 -0.00045 -0.00008 -0.00011 0.00018 -0.00036 0.00050 0.00085 0.00079 0.00061 0.00097 0.00091 0.00126 0.00158 -0.00073 -0.00041 0.00138 0.00150 0.00142 0.00101 0.00114 0.00105 0.00105 0.00118 0.00109 -0.00150 -0.00209 -0.00131 -0.00189 -0.00136 -0.00195 0.00032 0.00001 0.00035 0.00004 -0.00009 0.00008 -0.00012 0.00005 -0.00030 -0.00025 0.00001 0.00006 0.00015 0.00005 -0.00003 -0.00012 0.00002 0.00005 -0.00003 0.00000 -0.00010 -0.00013 0.00000 -0.00003 -0.00003 -0.00022 -0.00028 -0.00001 0.00010 -0.00015 -0.00006 -0.00006 -0.00002 -0.00001 0.00000 0.00010 0.00003 0.00008 0.00000 -0.00001 0.00008 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00005 0.00010 0.00021 0.00018 0.00029 -0.00001 -0.00004 0.00005 -0.00004 0.00028 -0.00004 0.00011 -0.00020 -0.00010 0.00002 0.00004 0.00000 -0.00001 -0.00006 0.00001 -0.00002 0.00011 -0.00010 -0.00007 0.00004 0.00002 0.00010 -0.00009 -0.00001 -0.00006 0.00022 -0.00015 0.00002 -0.00005 0.00003 -0.00003 0.00001 0.00003 -0.00001 0.00002 0.00000 -0.00009 -0.00012 -0.00015 0.00035 0.00040 0.00016 -0.00054 0.00116 0.00144 0.00148 0.00035 0.00063 0.00067 0.00270 0.00315 -0.00187 -0.00142 0.00135 0.00140 0.00137 0.00096 0.00101 0.00097 0.00114 0.00119 0.00116 -0.00194 -0.00269 -0.00174 -0.00250 -0.00199 -0.00275 0.00066 0.00023 0.00062 0.00018 -0.00020 -0.00008 -0.00016 -0.00003 -0.00056 -0.00043 -0.00012 0.00001 0.00007 -0.00003 -0.00006 -0.00016 0.00003 0.00001 -0.00010 -0.00012 -0.00001 0.00002 0.00009 0.00011 3.60588 3.49755 2.65456 1.88124 2.35327 2.79556 1.93579 1.93456 2.62818 1.91801 1.92590 2.90573 2.89916 2.11238 2.08427 2.07810 2.70641 2.66692 2.69908 2.67046 2.06956 2.65984 2.07337 2.67640 2.06825 2.07190 1.76670 1.91127 1.98775 1.98769 1.97806 2.11128 2.07587 2.09603 1.91450 1.86460 1.98192 1.94084 1.90288 1.85873 1.91082 1.88968 1.87885 1.92429 1.94159 1.91733 2.07462 2.09797 2.11027 2.11432 2.11170 2.05716 2.10308 2.07200 2.10805 2.13019 1.91046 2.24228 2.10811 2.07770 2.09736 2.07904 2.09677 2.10736 2.10866 2.08052 2.09400 -2.42588 1.75887 -0.31302 -1.94181 1.22735 0.01413 -3.10540 -3.04382 -0.93829 1.10551 0.93444 3.03996 -1.19943 -3.13968 0.00298 -0.00010 -3.14062 -2.88946 -0.81230 1.31931 1.33505 -2.87098 -0.73937 -0.70920 1.36796 -2.78362 1.11505 -2.00266 -3.07951 0.08597 -1.00854 2.15694 0.03151 -3.11112 -3.13785 0.00271 3.12015 -0.03273 0.00669 3.13699 3.13343 -0.00351 -0.00712 3.13912 -0.01162 3.13663 3.14150 0.00656 0.00223 -3.13996 3.13912 -0.00307 0.00721 -3.13378 -3.14107 0.00112 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000077 0.000014 0.004947 0.001146 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.639085e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 12 12 13 13 14 7 8 11 26 11 6 19 20 9 24 25 7 11 15 16 17 9 10 12 13 18 14 21 14 22 23 1.9082 1.8509 1.4049 0.9955 1.2452 1.4794 1.0244 1.0238 1.3908 1.015 1.0191 1.5376 1.5342 1.1178 1.1029 1.0997 1.4321 1.4113 1.4283 1.4131 1.0952 1.4075 1.0972 1.4163 1.0945 1.0964 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 11 6 6 19 9 9 24 4 4 4 7 7 11 1 1 1 6 6 16 1 1 9 5 5 8 8 8 13 2 2 3 9 9 14 10 10 14 12 12 13 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 8 26 19 20 20 24 25 25 7 11 15 11 15 15 6 16 17 16 17 17 9 10 10 8 12 12 13 18 18 3 6 6 14 21 21 14 22 22 13 23 23 101.2271 109.5018 113.8779 113.8761 113.3182 120.9679 118.9407 120.0912 109.695 106.8177 113.5576 111.1956 109.0387 106.5031 109.4809 108.2686 107.6498 110.2543 111.2481 109.8542 118.8676 120.1985 120.9148 121.1455 120.9891 117.8654 120.4918 118.7218 120.7831 122.0544 109.4488 128.4817 120.7844 119.0465 120.1685 119.122 120.1356 120.7413 120.8181 119.2041 119.9779 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 7 26 26 19 19 19 20 20 20 24 24 25 25 4 4 4 11 11 11 15 15 15 4 4 7 7 15 15 1 1 10 10 1 1 9 9 5 5 8 8 8 8 18 18 9 9 21 21 10 10 22 1 1 1 1 1 2 2 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 7 7 7 8 8 11 11 6 6 6 6 6 6 9 9 9 9 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 6 16 17 9 10 3 6 7 11 15 7 11 15 8 12 8 12 1 16 17 1 16 17 1 16 17 2 3 2 3 2 3 5 12 5 12 13 18 13 18 14 21 14 21 14 22 14 22 13 23 13 23 12 23 12 -138.9873 100.7825 -17.9261 -111.2774 70.2989 0.8008 -177.8953 -174.4643 -53.8425 63.2563 53.519 174.1408 -68.7604 -180.0453 -0.0099 0.1015 -179.863 -165.6308 -46.6213 75.5128 76.4379 -164.5525 -42.4185 -40.6996 78.31 -159.556 63.9985 -114.5897 -176.3432 5.0686 -57.671 123.7408 1.7671 -178.2672 -179.8208 0.1448 178.7831 -1.8712 0.3921 179.7378 179.5644 -0.1768 -0.4013 179.8575 -0.6694 179.7173 179.9985 0.3851 0.1256 -179.9072 179.8639 -0.1688 0.4138 -179.5533 -179.9753 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.17349999999993 AuxInfo=1/0/N:14,13,12,10,7,9,6,8,11,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,6.3,8.3,9.3,13.1/rA:26SOO1NNCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4;s1s6;s1;s5s8;s8;s2s3s6;s9;s10;s12s13;s6;s7;s7;s10;s4;s4;s12;s13;s14;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.695593 0.000000 3.692802 2.268529 0.000000 4.092539 3.374528 2.943780 0.000000 3.099492 6.474922 6.785983 6.560035 0.000000 2.782377 2.409322 2.418574 1.464258 5.429688 0.000000 1.821351 3.514605 3.027202 2.453105 4.318694 1.529865 0.000000 1.788350 5.432277 4.986911 5.238427 2.452000 4.193701 2.790388 0.000000 2.791676 6.470286 6.299646 6.273060 1.413841 5.233072 3.875908 1.395777 0.000000 2.738224 5.986404 4.994899 5.487743 3.720997 4.667095 3.217763 1.395699 2.415947 0.000000 3.187581 1.356957 1.225609 2.405078 6.181095 1.517257 2.530057 4.743765 5.924478 5.077310 0.000000 4.083609 7.778784 7.385999 7.342146 2.412469 6.430494 4.981076 2.417524 1.394889 2.789677 7.137262 0.000000 4.047363 7.381265 6.310080 6.683622 4.203309 5.978981 4.488053 2.417611 2.789841 1.394955 6.451420 2.416008 0.000000 4.579192 8.174163 7.390298 7.520978 3.695275 6.747696 5.231635 2.791483 2.416104 2.415805 7.362019 1.395050 1.394632 0.000000 2.990319 2.430674 3.277414 2.086699 5.247112 1.096942 2.161728 4.517314 5.340576 5.257652 2.142301 6.621526 6.554857 7.146026 0.000000 2.403493 4.379130 4.045830 2.711723 4.082485 2.167229 1.096149 2.927545 3.718385 3.444161 3.475858 4.728773 4.516302 5.064169 2.489900 0.000000 2.408767 3.999649 2.824024 2.687222 4.923663 2.161808 1.095744 2.935800 4.185698 2.852368 2.789713 5.091745 4.067161 5.043345 3.067102 1.770631 0.000000 2.882009 5.546505 4.222869 5.036545 4.619004 4.319236 3.022868 2.172258 3.411844 1.087114 4.522884 3.876407 2.137294 3.389543 5.088049 3.493367 2.358613 0.000000 4.822755 3.288203 3.248864 1.019504 7.303162 2.045382 3.340646 6.125154 7.134836 6.442100 2.628154 8.260857 7.670478 8.497352 2.334316 3.616417 3.647562 5.971757 0.000000 4.347348 4.203653 3.891455 1.019450 6.412479 2.045564 2.634031 5.288211 6.170344 5.587188 3.303967 7.169866 6.674567 7.392149 2.386591 2.457690 2.957898 5.280530 1.629658 0.000000 4.955044 8.631371 8.390493 8.216199 2.642551 7.301391 5.894075 3.408103 2.163778 3.876732 8.067478 1.087137 3.395517 2.146302 7.383775 5.544813 6.092992 4.963322 9.111343 7.974875 0.000000 4.892305 7.975440 6.639452 7.139530 5.289296 6.574713 5.133863 3.401698 3.875868 2.154314 6.955259 3.400105 1.086031 2.153717 7.267236 5.213512 4.514588 2.454570 8.133659 7.162902 4.289935 0.000000 5.665148 9.248913 8.390509 8.491830 4.565106 7.785678 6.261179 3.877518 3.400314 3.399948 8.410853 2.154285 2.153739 1.086036 8.198039 6.041824 6.015874 4.281775 9.482398 8.321050 2.468104 2.480279 0.000000 4.108370 7.411456 7.793619 7.459188 1.011176 6.369253 5.275061 3.361024 2.112136 4.525399 7.164407 2.610241 4.778331 4.000009 6.118977 4.939789 5.880535 5.492170 8.188484 7.239689 2.403736 5.847472 4.694883 0.000000 2.659889 5.689433 6.270071 6.038412 1.011405 4.827806 3.936733 2.663107 2.106612 4.049024 5.541856 3.328627 4.799750 4.514432 4.508897 3.793894 4.704892 4.783658 6.689551 5.950529 3.650638 5.872629 5.455413 1.752410 0.000000 4.309569 0.980919 2.390112 4.144894 7.134161 3.276356 4.281478 5.994217 7.077843 6.447964 1.948445 8.358619 7.832517 8.688537 3.406738 5.225464 4.614483 5.922786 4.009342 5.045879 9.234168 8.362814 9.751479 8.075729 6.367996 0.000000 1.2941349 0.2925414 0.2736290 -10.03536 -9.95565 -9.94888 -9.92670 -9.92039 -9.89931 -9.89819 -9.89521 -9.88811 -7.68375 -5.70711 -5.70158 -5.69238 -1.03910 -0.94949 -0.84143 -0.83788 -0.77272 -0.74276 -0.69070 -0.66518 -0.64726 -0.60357 -0.55853 -0.54374 -0.52636 -0.47496 -0.47364 -0.46671 -0.44463 -0.44252 -0.41630 -0.41046 -0.39331 -0.39112 -0.38621 -0.37720 -0.36359 -0.35576 -0.34207 -0.33041 -0.32130 -0.30869 -0.28214 -0.27894 -0.26876 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.08009 -18.81746 -18.76223 -13.99812 -13.99077 -10.03536 -9.95565 -9.94888 -9.92670 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-0.52494 0.24420 -0.35870 0.06104 -0.63051 -0.17610 0.20768 0.11187 0.16543 0.03024 0.03661 -0.11672 0.01359 -0.41694 -0.35566 0.03913 0.00403 0.07949 -0.01028 -0.00125 0.00454 0.02480 -0.06351 0.01004 -0.04626 0.00335 0.00081 0.00222 -0.00293 0.00132 -0.00335 -0.00178 -0.00182 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74099 1.22743 0.97682 1.00845 1.06342 0.87447 1.79056 1.80622 1.80099 0.21168 0.20957 0.21072 0.60546 0.80165 0.73084 0.31961 0.76026 0.65501 1.13229 0.85943 0.95305 0.86344 1.19456 1.19154 1.09024 0.42712 0.39430 0.28964 1.13250 0.85917 0.97834 0.83382 1.09005 1.09607 1.20525 0.38391 0.23868 0.37540 1.15942 0.83094 0.84623 0.81554 0.93867 1.19619 0.92236 0.14631 0.51536 0.17170 1.15903 0.83141 0.80989 0.75820 0.99683 0.94069 1.21581 0.22318 0.20335 0.56267 1.17428 0.81413 0.73151 0.58132 0.86512 0.92980 0.83148 0.05898 0.12433 0.06816 1.17426 0.81412 0.72065 0.77037 0.85592 0.94175 0.88353 0.10321 0.24962 0.19770 1.17423 0.81403 0.73053 0.62677 0.84845 0.92937 0.86975 -0.03646 0.13658 0.25867 1.17441 0.81394 0.76909 0.31095 0.94904 0.83414 0.79279 -0.26424 -0.02622 0.15323 1.17437 0.81404 0.75686 0.49547 0.93799 0.92167 0.76616 0.09291 0.01248 0.22337 1.17458 0.81391 0.81074 0.20922 0.76406 0.82453 0.87404 0.15202 0.07191 0.12849 1.17428 0.81411 0.74718 0.51239 0.90771 0.93077 0.81908 0.10460 0.13112 0.26218 1.17433 0.81417 0.75039 0.50331 0.90680 0.93864 0.79565 -0.01715 0.16620 0.24666 1.17439 0.81413 0.75766 0.50660 0.93850 0.92169 0.75978 0.12521 -0.01444 0.23226 0.51903 0.23627 0.51307 0.21729 0.50867 0.18907 0.51874 0.22669 0.50949 0.21977 0.50929 0.22361 0.51892 0.25591 0.52003 0.24690 0.52072 0.24996 0.49835 0.20080 0.49138 0.19662 0.47681 0.13958 -0.1752 3.4737 -2.1777 4.1036 -74.2871 -87.8246 -85.8713 5.6728 0.3392 -1.9896 8.3739 -5.1636 -3.2103 5.6728 0.3392 -1.9896 4.1365 1.3642 -7.5872 -55.2091 43.0152 -5.8800 43.0919 4.1018 -1.1743 4.5661 -3488.7869 -649.8735 -362.3240 70.5962 112.6042 -37.3771 -26.1864 13.3992 2.2129 -809.7164 -648.3687 -221.2112 -5.5303 14.2695 35.0724 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.17349999999993 AuxInfo=1/0/N:14,13,12,10,7,9,6,8,11,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,6.3,8.3,9.3,13.1/rA:26SOO1NNCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4;s1s6;s1;s5s8;s8;s2s3s6;s9;s10;s12s13;s6;s7;s7;s10;s4;s4;s12;s13;s14;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.556752 0.000000 3.482294 2.319749 0.000000 4.144069 2.832008 3.405303 0.000000 3.075664 7.571425 6.162982 6.598722 0.000000 2.821734 2.400543 2.506354 1.479429 5.587614 0.000000 1.908161 3.760726 2.903332 2.467011 4.205384 1.537592 0.000000 1.850940 5.688277 3.916616 5.313293 2.458781 4.135778 2.905575 0.000000 2.834871 7.051312 5.326663 6.367560 1.390781 5.295427 3.907717 1.432127 0.000000 2.836466 5.544303 3.415480 5.591283 3.746944 4.467007 3.471334 1.411279 2.473754 0.000000 3.394217 1.404881 1.245242 2.419857 6.308184 1.534157 2.534475 4.358277 5.717854 4.227781 0.000000 4.156108 8.070866 6.110607 7.470236 2.453525 6.460039 5.066294 2.450118 1.428283 2.825241 6.707237 0.000000 4.158930 6.798751 4.555306 6.816986 4.254897 5.799450 4.736346 2.452052 2.864131 1.413135 5.498368 2.455509 0.000000 4.669249 7.959562 5.792400 7.658775 3.738140 6.665628 5.399384 2.818620 2.465544 2.439442 6.612578 1.407517 1.416290 0.000000 2.813330 2.600936 3.187183 2.181742 5.666397 1.117781 2.175988 4.462759 5.560154 4.979240 2.139472 6.839377 6.373646 7.176027 0.000000 2.485363 4.565528 3.964001 2.622552 4.117664 2.180565 1.102945 3.455283 4.122482 4.246254 3.477216 5.312698 5.402978 5.846811 2.638368 0.000000 2.474437 4.019068 2.626764 2.864290 4.378760 2.190677 1.099687 2.746655 3.786513 2.947241 2.671328 4.704449 4.062223 4.813106 3.080579 1.802683 0.000000 2.939243 4.644456 2.440254 5.085519 4.618823 3.955932 3.306089 2.162533 3.455255 1.095158 3.398867 3.920239 2.186417 3.440227 4.513941 4.266650 2.770372 0.000000 4.921397 2.492197 3.711584 1.024405 7.537911 2.113068 3.389939 6.161560 7.286593 6.345720 2.622389 8.390013 7.584207 8.514531 2.557935 3.617735 3.768601 5.717770 0.000000 4.372371 3.797813 4.298176 1.023754 6.495656 2.112547 2.679226 5.575113 6.450800 6.046430 3.351549 7.592904 7.245589 7.933662 2.590253 2.392282 3.191791 5.697774 1.711063 0.000000 5.017384 9.100413 7.184765 8.346512 2.687190 7.383329 5.939464 3.445354 2.182996 3.922412 7.735220 1.097173 3.448636 2.176475 7.722763 6.042362 5.627701 5.017408 9.296309 8.377171 0.000000 5.015290 7.012927 4.705821 7.282176 5.349364 6.330248 5.429481 3.442750 3.958601 2.178944 5.795945 3.448632 1.094473 2.188251 6.973830 6.177499 4.651827 2.523118 7.968727 7.807203 4.354398 0.000000 5.765566 8.931431 6.707171 8.650210 4.616270 7.706161 6.443517 3.915000 3.452200 3.435560 7.595480 2.165439 2.181687 1.096402 8.251962 6.865600 5.793226 4.352825 9.501353 8.925173 2.493870 2.523593 0.000000 4.083375 8.577815 7.152233 7.497960 1.014974 6.551393 5.144794 3.381658 2.101701 4.570974 7.310560 2.672000 4.855689 4.070916 6.622522 4.948355 5.284493 5.514477 8.455359 7.321812 2.472638 5.936047 4.775822 0.000000 2.577559 7.057989 5.925353 6.023287 1.019142 5.010053 3.739842 2.645807 2.084393 4.049244 5.879864 3.367431 4.831190 4.546731 4.946672 3.566789 4.158727 4.743823 6.931751 5.867996 3.700781 5.909912 5.499429 1.762406 0.000000 5.163090 0.995518 2.400993 3.709507 8.155562 3.277222 4.498485 6.095275 7.505537 5.738215 1.974472 8.416330 6.895176 8.151617 3.526386 5.389197 4.591952 4.736264 3.335194 4.707995 9.480047 6.962719 9.067306 9.167816 7.719592 0.000000 1.1909899 0.3212278 0.2755464 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= 167 167 168 168 168 MxSgAt= 26 MxSgA2= 26. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 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= 6328 NPrTT= 31704 LenC2= 5710 LenP2D= 18718. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 7.00D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 168 168 168 168 168 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1006.96846901917 -1006.93400234372 0.034466675454 -1007.17379293462 -0.239790590906 -1007.01723962955 0.156553305073 -1007.27064738254 -0.253407752992 -1007.29741439001 -0.026767007470 -1007.29904180103 -0.001627411019 -1007.29918053331 -0.000138732282 -1007.29919839284 -0.000017859533 -1007.29920082004 -0.000002427195 -1007.29923746049 -0.000036640448 -1007.29923759064 -0.000000130157 -1007.29923754681 0.000000043832 -1007.29923763701 -0.000000090201 -1007.29923765291 -0.000000015901 -1007.29923765331 -0.000000000396 -1007.29923765333 -0.000000000022 -1007.29923765333 0.000000000003 -1007.29923765 18 1.004166335332e+03 -4.316451213457e+03 1.331463208827e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 983040000 MDV= 872245702 LenX= 872245702 LenY= 872215677 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.89235892e-02 1.36664450e+00 -8.56780864e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 16 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.009395800 0.030345290 0.025527071 0.008179010 0.031970056 -0.002924319 0.003545950 -0.034082137 0.015681988 0.002714796 -0.007675049 -0.010985639 0.000530616 -0.016147220 0.001691585 0.001375767 0.014890389 -0.001943924 0.005884887 -0.015586064 -0.015451182 0.009360817 -0.017454029 0.000329786 0.001154479 0.049994527 -0.004521666 -0.002482878 -0.008736254 0.001643257 -0.017656911 -0.002629515 -0.010843341 -0.018802486 -0.009689193 -0.001958907 -0.000326094 -0.016768729 0.000718985 -0.009435387 0.002087311 -0.002126733 -0.004701361 0.012893827 0.007932383 -0.000221206 0.001882620 -0.006138550 0.003152333 -0.004538048 0.000495620 0.006431975 -0.000581475 0.002050698 0.012472218 -0.003135339 0.001711188 -0.007736947 -0.003842676 -0.009359217 -0.003167517 0.005685663 -0.001160925 -0.000360059 -0.006159456 0.000606292 -0.006267977 -0.002040813 -0.000857172 -0.002210285 0.001929909 -0.000535712 0.005286386 0.002241345 0.000237059 0.003884073 -0.004854939 0.010181374 0.049994527 0.011684569 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1007.31991962867 -1007.31995145998 -0.000031831311 -1007.31994927101 0.000002188975 -1007.31995190938 -0.000002638370 -1007.31995195903 -0.000000049652 -1007.31995198071 -0.000000021677 -1007.31995198114 -0.000000000436 -1007.31995198124 -0.000000000098 -1007.31995198126 -0.000000000023 -1007.31995198 9 1.003288164542e+03 -4.308787586755e+03 1.328378671490e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 983040000 MDV= 872245702 LenX= 872245702 LenY= 872215677 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.078783 -18.820519 -18.778443 -13.998560 -13.991271 -10.046262 -9.963229 -9.947849 -9.928486 -9.918795 -9.896673 -9.893425 -9.892444 -9.885217 -7.679754 -5.703105 -5.698209 -5.688816 -1.026782 -0.947594 -0.835941 -0.826235 -0.754565 -0.721481 -0.678519 -0.652268 -0.637765 -0.595160 -0.544578 -0.533864 -0.518231 -0.472603 -0.466085 -0.460598 -0.446808 -0.442878 -0.417278 -0.410273 -0.383086 -0.379571 -0.373428 -0.368708 -0.356507 -0.350816 -0.341324 -0.331968 -0.312675 -0.298222 -0.286521 -0.272621 -0.263251 -0.246738 -0.219532 -0.194217 -0.192535 -0.164631 -0.063063 -0.035561 -0.010117 0.016611 0.025342 0.031181 0.072478 0.083185 0.103091 0.111174 0.119202 0.123374 0.125812 0.138183 0.144486 0.147974 0.156448 0.167364 0.179531 0.186384 0.211495 0.213569 0.221825 0.228954 0.233535 0.251468 0.265815 0.282969 0.292003 0.296687 0.307596 0.325509 0.347092 0.347733 0.358607 0.370564 0.372041 0.378676 0.381996 0.386722 0.399120 0.409047 0.417222 0.424210 0.429430 0.433739 0.446576 0.449878 0.463745 0.478719 0.481942 0.499478 0.501830 0.513068 0.531956 0.546962 0.577799 0.594787 0.614161 0.622249 0.640219 0.651620 0.655948 0.660980 0.694351 0.709171 0.722821 0.765323 0.775078 0.788794 0.815539 0.831116 0.863033 0.871312 0.877318 0.912406 0.916206 0.952690 0.966422 0.973071 1.001700 1.015225 1.030008 1.047600 1.081453 1.094481 1.134850 1.140720 1.179395 1.198670 1.239136 1.290147 1.363851 1.400444 1.435245 1.491573 1.574217 1.708009 5.152752 5.200359 5.288233 7.495645 22.301368 22.373761 22.542288 22.552774 22.589574 22.628148 22.669473 22.679489 22.792638 31.462223 31.505272 41.441788 41.527611 191.749219 121.096179 29.116146 29.116760 22.046740 22.049491 15.957490 15.959057 15.957215 15.956679 15.955751 15.956355 15.955281 15.954919 15.956111 18.392917 17.453019 17.460838 17.472643 2.512806 2.860802 1.832475 1.761474 1.619816 1.738709 1.703361 1.703416 1.764072 1.888142 1.468828 1.711048 1.657087 1.241222 1.306500 1.384111 1.443164 1.807186 1.953364 1.450749 1.634584 1.479401 1.422109 1.488225 1.437932 1.407759 1.944832 1.219143 1.478819 1.486685 2.383204 1.725724 1.217078 2.397285 1.347334 1.723186 1.723291 1.505571 2.312906 1.488471 1.556666 1.793440 2.151132 1.726024 1.328276 1.397347 1.453515 1.625804 1.829606 1.508261 1.378918 1.563277 1.436736 1.219362 1.343310 1.603723 1.504501 1.503844 1.822747 1.659933 1.441958 1.265895 1.335261 1.383741 1.280191 1.248162 1.236815 1.355681 1.630882 1.439961 1.687036 1.492952 1.781462 1.606440 1.756624 1.959153 1.950995 1.917233 1.763211 1.903020 1.750701 1.982730 1.919463 2.206491 1.684300 2.162159 2.344218 2.209181 2.750289 2.043006 2.522450 2.046312 1.986852 2.386555 2.211250 2.542955 2.139551 2.929287 2.387977 2.368157 2.320775 2.545577 2.314417 2.597139 2.795925 2.794091 2.507357 2.620146 2.913264 2.769959 2.866657 2.990746 2.841879 2.912126 2.980350 2.964019 2.876679 2.922425 3.036338 3.120019 3.001259 3.017816 2.772937 2.859294 2.711730 2.705895 2.773828 2.711896 2.640348 3.155983 2.963554 3.157824 3.402429 3.130752 4.772645 5.206370 13.880002 13.853967 13.863015 29.777158 57.409647 57.406725 57.403488 57.407415 57.405722 57.381137 57.393528 57.395416 57.381621 80.072626 80.071281 105.854895 105.841796 495.292899 1.003288164542D+03 PT2571.700S Mon Jan 8 10:34:31 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 S O O N N C C C C C C C C C H H H H H H H H H H H H 0.205857 -0.395616 -0.193190 -0.542708 -0.701073 -0.179105 -0.711123 -0.351931 0.492872 -0.195327 0.176495 -0.403410 -0.279009 -0.215775 0.244701 0.269645 0.302258 0.254569 0.270746 0.267099 0.225169 0.233069 0.229330 0.300850 0.312000 0.383607 0.00000 -10.04626 -9.96323 -9.94785 -9.92849 -9.91880 -9.89667 -9.89343 -9.89244 -9.88522 -7.67975 -5.70310 -5.69821 -5.68882 -1.02678 -0.94759 -0.83594 -0.82624 -0.75456 -0.72148 -0.67852 -0.65227 -0.63776 -0.59516 -0.54458 -0.53386 -0.51823 -0.47260 -0.46609 -0.46060 -0.44681 -0.44288 -0.41728 -0.41027 -0.38309 -0.37957 -0.37343 -0.36871 -0.35651 -0.35082 -0.34132 -0.33197 -0.31268 -0.29822 -0.28652 -0.27262 -0.26325 -0.24674 -0.21953 -0.19422 -0.19253 -0.16463 -0.06306 -0.03556 -0.01012 0.01661 0.02534 0.03118 0.07248 0.08318 0.10309 0.11117 0.11920 0.12337 0.12581 0.13818 0.14449 0.14797 0.15645 0.16736 0.17953 0.18638 0.21150 0.21357 0.22183 0.22895 0.23353 0.25147 0.26581 0.28297 0.29200 0.29669 0.30760 0.32551 0.34709 0.34773 0.35861 0.37056 0.37204 0.37868 0.38200 0.38672 0.39912 0.40905 0.41722 0.42421 0.42943 0.43374 0.44658 0.44988 0.46375 0.47872 0.48194 0.49948 0.50183 0.51307 0.53196 0.54696 0.57780 0.59479 0.61416 0.62225 0.64022 0.65162 0.65595 0.66098 0.69435 0.70917 0.72282 0.76532 0.77508 0.78879 0.81554 0.83112 0.86303 0.87131 0.87732 0.91241 0.91621 0.95269 0.96642 0.97307 1.00170 1.01522 1.03001 1.04760 1.08145 1.09448 1.13485 1.14072 1.17939 1.19867 1.23914 1.29015 1.36385 1.40044 1.43524 1.49157 1.57422 1.70801 5.15275 5.20036 5.28823 7.49564 22.30137 22.37376 22.54229 22.55277 22.58957 22.62815 22.66947 22.67949 22.79264 31.46222 31.50527 41.44179 41.52761 191.74922 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.07878 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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 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74103 1.22737 0.97775 1.00793 1.06602 0.88633 1.79244 1.80135 1.80169 0.21173 0.21081 0.21085 0.62363 0.73238 0.73563 0.43462 0.69194 0.71041 1.13237 0.85938 0.95282 0.89347 1.10121 1.18743 1.15656 0.33503 0.41783 0.39474 1.13254 0.85915 0.97739 0.85467 1.17410 1.07532 1.12748 0.34586 0.30052 0.37510 1.15928 0.83121 0.82766 0.79150 0.96806 1.17898 0.93405 0.23651 0.50022 0.19488 1.15903 0.83140 0.81139 0.75297 0.99965 0.98666 1.17078 0.22945 0.24399 0.49708 1.17436 0.81413 0.73485 0.56535 0.86320 0.90674 0.82360 0.04508 0.14288 0.03945 1.17437 0.81414 0.71919 0.78396 0.83972 0.93058 0.85950 0.09950 0.26580 0.19053 1.17436 0.81406 0.73024 0.63906 0.82317 0.88888 0.87416 0.01888 0.15276 0.25522 1.17444 0.81401 0.76853 0.32638 0.93440 0.83129 0.78716 -0.25507 0.00724 0.13471 1.17442 0.81403 0.75781 0.53384 0.94544 0.88616 0.77184 0.11532 -0.00484 0.20656 1.17473 0.81392 0.81662 0.22659 0.77494 0.82641 0.80477 0.04696 0.13122 0.14704 1.17432 0.81416 0.74570 0.52257 0.89622 0.89993 0.83554 0.12812 0.11618 0.25752 1.17437 0.81421 0.74931 0.51799 0.89329 0.91263 0.81315 -0.01380 0.17597 0.24043 1.17444 0.81416 0.75759 0.51770 0.92552 0.89589 0.77640 0.09603 0.04664 0.19477 0.50974 0.24813 0.51183 0.23200 0.50413 0.18866 0.50997 0.20137 0.49552 0.20164 0.50005 0.22006 0.51509 0.27033 0.51560 0.25760 0.51648 0.26394 0.49631 0.20319 0.48594 0.20037 0.47135 0.14758 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 S O O N N C C C C C C C C C H H H H H H H H H H H H 0.136096 -0.430841 -0.222120 -0.622338 -0.682387 -0.109635 -0.677273 -0.370805 0.476921 -0.200581 0.236787 -0.390267 -0.277543 -0.199135 0.242130 0.256174 0.307207 0.288656 0.302840 0.279894 0.214579 0.226796 0.219581 0.300506 0.313683 0.381074 0.00000 6.11161466e-01 7.53132467e-01 -7.60536340e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5534 1.9143 -1.9331 3.1328 -68.9194 -84.6410 -88.2203 -3.4917 3.8616 -10.2039 11.6742 -4.0474 -7.6268 -3.4917 3.8616 -10.2039 28.2273 -18.8954 6.8650 -12.1249 -7.7997 -8.6735 31.2569 -2.9353 -1.0166 -6.7111 -3302.1899 -770.0591 -436.5338 -68.8452 155.6398 25.2350 89.1784 67.4010 107.0426 -657.5003 -644.4814 -200.3663 -93.0246 55.3464 16.4604 0 -1007.319952 8.269E-9 2.607E-5 8.6794466,-3.0091437,-5.6703029,-2.5959985,2.8710018,-7.5863331 C01 [X(C9H12N2O2S1)] 0.6111615 0.7531325 -0.7605363 @ -0.000006619 -0.000021156 -0.000006718 -0.000082480 0.000000559 0.000002033 -0.000030390 0.000010383 0.000035838 0.000018135 0.000033066 -0.000004837 0.000020519 -0.000030053 -0.000074738 -0.000016323 -0.000009255 0.000016033 -0.000042354 0.000040822 -0.000018627 0.000060219 0.000029831 -0.000003602 -0.000035327 0.000001667 0.000030580 -0.000014328 0.000002980 -0.000022841 0.000131735 -0.000012444 -0.000030144 0.000007876 -0.000011977 0.000000787 -0.000003422 -0.000018962 0.000018709 0.000003678 -0.000010548 0.000003977 -0.000000194 0.000003592 -0.000004204 -0.000006472 -0.000019205 -0.000011081 0.000006219 -0.000004959 0.000009610 0.000014563 0.000010754 0.000013838 -0.000009276 0.000002256 -0.000003676 -0.000017024 -0.000007793 -0.000001973 -0.000001561 -0.000007354 0.000003230 0.000005950 0.000000540 0.000008321 0.000005517 -0.000008562 0.000009725 -0.000007210 -0.000001823 0.000024275 -0.000009754 0.000002234 0.000010255 0.000008322 0.000025406 -0.000004769 200.17349999999993 AuxInfo=1/0/N:14,13,12,10,7,9,6,8,11,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,6.3,8.3,9.3,13.1/rA:26SOO1NNCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4;s1s6;s1;s5s8;s8;s2s3s6;s9;s10;s12s13;s6;s7;s7;s10;s4;s4;s12;s13;s14;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000227048 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C9H12N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 200.17349999999993 0 1 AuxInfo=1/0/N:14,13,12,10,7,9,6,8,11,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,6.3,8.3,9.3,13.1/rA:26SOO1NNCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4;s1s6;s1;s5s8;s8;s2s3s6;s9;s10;s12s13;s6;s7;s7;s10;s4;s4;s12;s13;s14;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26330.inp" -scrdir="/scratch/" chk=000227048-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 000227048 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 32 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000179 0.000048 0.034866 0.011057 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.114954e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 969.8007506525 172 396 172 56 56 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.17349999999993 AuxInfo=1/0/N:14,13,12,10,7,9,6,8,11,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,6.3,8.3,9.3,13.1/rA:26SOO1NNCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4;s1s6;s1;s5s8;s8;s2s3s6;s9;s10;s12s13;s6;s7;s7;s10;s4;s4;s12;s13;s14;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.556753 0.000000 3.482294 2.319750 0.000000 4.144069 2.832008 3.405303 0.000000 3.075664 7.571425 6.162982 6.598722 0.000000 2.821734 2.400544 2.506355 1.479428 5.587614 0.000000 1.908162 3.760726 2.903332 2.467011 4.205384 1.537591 0.000000 1.850941 5.688278 3.916616 5.313293 2.458781 4.135778 2.905575 0.000000 2.834870 7.051312 5.326662 6.367560 1.390781 5.295426 3.907717 1.432126 0.000000 2.836466 5.544304 3.415479 5.591283 3.746944 4.467007 3.471334 1.411279 2.473753 0.000000 3.394218 1.404881 1.245243 2.419857 6.308184 1.534157 2.534475 4.358277 5.717854 4.227781 0.000000 4.156108 8.070866 6.110607 7.470237 2.453525 6.460039 5.066295 2.450118 1.428283 2.825241 6.707237 0.000000 4.158930 6.798751 4.555306 6.816986 4.254898 5.799449 4.736345 2.452052 2.864131 1.413134 5.498368 2.455510 0.000000 4.669249 7.959562 5.792399 7.658775 3.738140 6.665627 5.399384 2.818620 2.465544 2.439442 6.612578 1.407517 1.416290 0.000000 2.813330 2.600936 3.187183 2.181741 5.666397 1.117781 2.175987 4.462759 5.560154 4.979240 2.139471 6.839377 6.373645 7.176027 0.000000 2.485364 4.565528 3.964002 2.622552 4.117664 2.180565 1.102946 3.455283 4.122482 4.246255 3.477216 5.312699 5.402978 5.846812 2.638368 0.000000 2.474438 4.019068 2.626764 2.864290 4.378760 2.190677 1.099688 2.746655 3.786512 2.947241 2.671328 4.704450 4.062223 4.813105 3.080579 1.802684 0.000000 2.939243 4.644456 2.440254 5.085519 4.618823 3.955932 3.306088 2.162534 3.455255 1.095158 3.398867 3.920240 2.186416 3.440227 4.513941 4.266650 2.770371 0.000000 4.921398 2.492196 3.711585 1.024406 7.537911 2.113068 3.389939 6.161560 7.286593 6.345720 2.622389 8.390014 7.584207 8.514530 2.557935 3.617735 3.768602 5.717770 0.000000 4.372372 3.797814 4.298178 1.023754 6.495656 2.112547 2.679227 5.575113 6.450799 6.046430 3.351550 7.592905 7.245589 7.933662 2.590253 2.392282 3.191791 5.697774 1.711064 0.000000 5.017384 9.100414 7.184765 8.346512 2.687190 7.383329 5.939465 3.445354 2.182996 3.922412 7.735221 1.097173 3.448637 2.176475 7.722763 6.042362 5.627702 5.017408 9.296309 8.377171 0.000000 5.015290 7.012927 4.705821 7.282176 5.349364 6.330248 5.429481 3.442751 3.958601 2.178944 5.795946 3.448633 1.094473 2.188251 6.973830 6.177500 4.651827 2.523119 7.968728 7.807203 4.354399 0.000000 5.765566 8.931432 6.707171 8.650211 4.616271 7.706161 6.443517 3.915000 3.452200 3.435560 7.595481 2.165439 2.181688 1.096403 8.251962 6.865601 5.793226 4.352825 9.501353 8.925173 2.493870 2.523594 0.000000 4.083375 8.577815 7.152233 7.497961 1.014974 6.551392 5.144794 3.381658 2.101702 4.570974 7.310561 2.672001 4.855690 4.070916 6.622522 4.948356 5.284494 5.514477 8.455359 7.321813 2.472638 5.936048 4.775822 0.000000 2.577559 7.057990 5.925353 6.023287 1.019142 5.010053 3.739842 2.645807 2.084393 4.049243 5.879865 3.367431 4.831190 4.546731 4.946672 3.566789 4.158727 4.743823 6.931751 5.867996 3.700781 5.909912 5.499429 1.762406 0.000000 5.163091 0.995518 2.400994 3.709507 8.155563 3.277223 4.498485 6.095276 7.505537 5.738215 1.974472 8.416331 6.895176 8.151617 3.526385 5.389197 4.591952 4.736263 3.335193 4.707995 9.480047 6.962719 9.067307 9.167816 7.719592 0.000000 C9H12N2O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.17349999999993 AuxInfo=1/0/N:14,13,12,10,7,9,6,8,11,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,6.3,8.3,9.3,13.1/rA:26SOO1NNCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4;s1s6;s1;s5s8;s8;s2s3s6;s9;s10;s12s13;s6;s7;s7;s10;s4;s4;s12;s13;s14;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1909897 0.3212278 0.2755464 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= 6328 NPrTT= 31704 LenC2= 5710 LenP2D= 18718. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 7.00D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 168 168 168 168 168 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1007.00204690465 -1006.96363217308 0.038414731572 -1007.21037471594 -0.246742542866 -1006.93593122646 0.274443489484 -1007.28732813656 -0.351396910102 -1007.31755025244 -0.030222115876 -1007.31986118343 -0.002310930997 -1007.31993380056 -0.000072617125 -1007.31994448537 -0.000010684817 -1007.31994619856 -0.000001713186 -1007.32000805408 -0.000061855520 -1007.32000824248 -0.000000188399 -1007.32000819321 0.000000049269 -1007.32000828018 -0.000000086974 -1007.32000828720 -0.000000007015 -1007.32000828744 -0.000000000237 -1007.32000828752 -0.000000000084 -1007.32000828752 -0.000000000006 -1007.32000829 18 1.003287866134e+03 -4.308786874620e+03 1.328378249546e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383355. IVT= 109702 IEndB= 109702 NGot= 939524096 MDV= 828729514 LenX= 828729514 LenY= 828699489 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113281439. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 8.02D-15 1.23D-09 XBig12= 3.00D+02 1.10D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.02D-15 1.23D-09 XBig12= 7.72D+01 2.28D+00. 78 vectors produced by pass 2 Test12= 8.02D-15 1.23D-09 XBig12= 4.47D-01 6.23D-02. 78 vectors produced by pass 3 Test12= 8.02D-15 1.23D-09 XBig12= 1.93D-04 2.00D-03. 57 vectors produced by pass 4 Test12= 8.02D-15 1.23D-09 XBig12= 2.73D-08 1.55D-05. 7 vectors produced by pass 5 Test12= 8.02D-15 1.23D-09 XBig12= 2.98D-12 1.88D-07. 2 vectors produced by pass 6 Test12= 8.02D-15 1.23D-09 XBig12= 8.05D-16 3.22D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 378 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 182.814 -7.803 143.270 -6.780 3.476 81.413 305.198 -18.097 293.133 -21.945 19.413 140.414 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1121.800S Mon Jan 8 10:39:23 2018 -88.07882 -18.82051 -18.77844 -13.99857 -13.99127 -10.04626 -9.96323 -9.94786 -9.92849 -9.91880 -9.89667 -9.89343 -9.89245 -9.88522 -7.67978 -5.70313 -5.69824 -5.68885 -1.02678 -0.94759 -0.83595 -0.82623 -0.75457 -0.72149 -0.67852 -0.65227 -0.63776 -0.59516 -0.54458 -0.53386 -0.51823 -0.47260 -0.46609 -0.46060 -0.44680 -0.44287 -0.41727 -0.41028 -0.38308 -0.37957 -0.37343 -0.36871 -0.35651 -0.35082 -0.34132 -0.33197 -0.31268 -0.29822 -0.28651 -0.27263 -0.26326 -0.24673 -0.21954 -0.19423 -0.19255 -0.16464 -0.06305 -0.03557 -0.01012 0.01661 0.02534 0.03118 0.07247 0.08319 0.10309 0.11117 0.11920 0.12337 0.12582 0.13819 0.14448 0.14798 0.15645 0.16737 0.17954 0.18639 0.21150 0.21357 0.22181 0.22896 0.23352 0.25147 0.26582 0.28297 0.29200 0.29673 0.30762 0.32552 0.34711 0.34770 0.35860 0.37057 0.37203 0.37866 0.38199 0.38673 0.39908 0.40903 0.41721 0.42419 0.42943 0.43374 0.44659 0.44988 0.46375 0.47874 0.48195 0.49948 0.50184 0.51305 0.53197 0.54694 0.57776 0.59478 0.61415 0.62223 0.64020 0.65162 0.65587 0.66094 0.69436 0.70917 0.72282 0.76535 0.77505 0.78878 0.81555 0.83111 0.86304 0.87127 0.87728 0.91240 0.91621 0.95269 0.96644 0.97307 1.00171 1.01522 1.03003 1.04758 1.08145 1.09445 1.13485 1.14073 1.17939 1.19864 1.23916 1.29014 1.36386 1.40045 1.43521 1.49155 1.57421 1.70805 5.15275 5.20035 5.28820 7.49562 22.30136 22.37376 22.54229 22.55277 22.58957 22.62815 22.66947 22.67949 22.79264 31.46222 31.50526 41.44179 41.52762 191.74919 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 S O O N N C C C C C C C C C H H H H H H H H H H H H 0.135951 -0.430858 -0.222118 -0.622431 -0.682355 -0.109583 -0.677071 -0.370900 0.476858 -0.200594 0.236797 -0.390194 -0.277446 -0.199158 0.242122 0.256141 0.307195 0.288675 0.302859 0.279901 0.214546 0.226782 0.219591 0.300510 0.313703 0.381076 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 O O N N C C C C C C C C C 0.135951 -0.049782 -0.222118 -0.039670 -0.068142 0.132539 -0.113735 -0.370900 0.476858 0.088081 0.236797 -0.175647 -0.050664 0.020433 0.00000 5.80501882e-01 -1.05391611e+00 2.67232748e-01 1.82814036e+02 -7.80293950e+00 1.43270200e+02 -6.77950982e+00 3.47613137e+00 8.14126440e+01 -11.7407 -0.0008 -0.0005 0.0021 2.2775 11.4214 28.1455 46.6651 48.5233 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.7843 46.4664 48.5041 60.9250 98.3180 150.1743 182.0517 239.1173 242.8256 256.8053 258.8680 290.9063 354.3334 360.2749 382.8856 446.9921 449.4255 477.3887 517.3460 543.0323 549.5254 550.2391 574.4371 630.0826 659.9737 684.3287 722.9206 732.5275 756.5126 769.8888 827.3687 845.2461 916.3085 950.4281 973.4579 996.9565 999.4254 1036.0802 1042.1298 1046.9922 1090.6647 1137.5218 1147.9018 1170.8877 1207.2402 1246.1945 1258.5040 1279.2348 1314.1751 1321.2114 1381.1581 1390.3528 1433.0999 1440.6072 1484.4572 1571.6345 1595.5928 1623.5812 1628.0237 1682.9665 2879.8069 3033.7077 3115.1137 3127.5620 3136.1771 3150.0583 3168.1280 3467.5604 3516.2194 3525.0560 3601.5030 3689.8531 5.0521 7.0077 6.9875 5.3392 5.9376 4.2849 3.9401 4.5129 1.3122 3.9017 3.7974 2.4688 1.3302 3.5891 4.8622 3.7477 3.4717 3.4432 1.1979 3.6972 4.4873 3.6379 1.3042 1.4268 6.5020 3.8289 3.3731 3.1793 1.4720 2.7200 5.3161 1.4641 1.8425 1.3488 1.3087 3.0742 2.8459 2.4527 2.0349 2.2033 2.1954 1.3583 1.1837 1.0548 1.5022 1.1737 1.6647 1.6176 1.3441 1.8835 7.5757 1.9287 1.0957 2.5136 2.8741 6.3163 1.6567 2.5587 1.0954 9.1602 1.0806 1.0605 1.0864 1.1051 1.0905 1.0927 1.0998 1.0445 1.0640 1.0467 1.0989 1.1017 0.0023 0.0089 0.0097 0.0117 0.0338 0.0569 0.0769 0.1520 0.0456 0.1516 0.1499 0.1231 0.0984 0.2745 0.4200 0.4412 0.4132 0.4623 0.1889 0.6423 0.7984 0.6489 0.2536 0.3337 1.6686 1.0565 1.0386 1.0051 0.4964 0.9499 2.1441 0.6163 0.9114 0.7179 0.7307 1.8002 1.6748 1.5512 1.3021 1.4230 1.5387 1.0355 0.9190 0.8520 1.2899 1.0740 1.5535 1.5597 1.3677 1.9372 8.5145 2.1966 1.3259 3.0735 3.7315 9.1922 2.4850 3.9739 1.7106 15.2864 5.2800 5.7506 6.2116 6.3691 6.3192 6.3886 6.5040 7.3999 7.7510 7.6632 8.3981 8.8373 0.3768 0.9976 3.2857 1.2076 0.9666 0.7649 0.2173 0.7166 32.7739 23.9252 19.0185 23.1565 167.0245 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