Gaussian 09 GINC-KIMIK2034 CBGUSER 000032469 EM64L-G09RevD.01 30-Apr-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 190.15879999999993 0 1 AuxInfo=1/0/N:7,8,9,10,11,13,12,6,4,5,3,2,1/CRV:6.3,7.3,11.1,12.1/rA:28SO1O1NNNCCCCCC3C3HHHHHHHHHHHHHHH/rB:;;;;;;s4s7;s5s7;s4;s1s10;s2s5;s3s6s12;s7;s7;s8;s8;s9;s9;s4;s10;s10;s5;s11;s11;s1;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28875.inp" -scrdir="/scratch/" chk=000032469.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000032469 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 32 16 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 1 1 1 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 10 10 10 11 11 12 11 26 12 13 8 10 20 9 12 23 13 27 28 8 9 14 15 16 17 18 19 11 21 22 24 25 13 1.8162 1.3412 1.2208 1.2199 1.4579 1.4562 1.0196 1.4372 1.3801 1.016 1.3701 1.0152 1.0146 1.5314 1.5274 1.0973 1.0972 1.097 1.0966 1.0946 1.096 1.5237 1.0973 1.0973 1.0952 1.0952 1.497 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 11 8 8 10 9 9 12 13 13 27 8 8 8 9 9 14 4 4 4 7 7 16 5 5 5 7 7 18 4 4 4 11 11 21 1 1 1 10 10 24 2 2 5 3 3 6 1 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 26 10 20 20 12 23 23 27 28 28 9 14 15 14 15 15 7 16 17 16 17 17 7 18 19 18 19 19 11 21 22 21 22 22 10 24 25 24 25 25 5 13 13 6 12 12 96.6706 110.8947 109.8176 109.9939 123.2135 117.7704 119.016 122.2675 121.0415 116.6909 114.4014 109.2457 108.3385 108.6502 109.3346 106.5864 111.9451 109.9456 110.221 108.21 109.1572 107.2258 112.544 107.5796 108.6475 111.3006 109.1356 107.4725 109.8499 109.7864 109.6469 109.9845 109.4846 108.0618 110.346 108.2851 108.2626 110.824 110.9979 108.0265 129.0135 117.9118 113.0674 127.9963 118.6976 113.2973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 26 26 26 10 10 10 20 20 20 8 8 8 20 20 20 12 12 12 23 23 23 9 9 23 23 27 27 28 28 9 9 9 14 14 14 15 15 15 8 8 8 14 14 14 15 15 15 4 4 4 21 21 21 22 22 22 2 2 5 5 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 12 12 12 12 11 11 11 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 12 12 12 12 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 10 24 25 7 16 17 7 16 17 11 21 22 11 21 22 7 18 19 7 18 19 2 13 2 13 3 12 3 12 4 16 17 4 16 17 4 16 17 5 18 19 5 18 19 5 18 19 1 24 25 1 24 25 1 24 25 3 6 3 6 62.379 -176.1646 -59.2771 179.5637 -60.1298 57.8654 -58.6602 61.6464 179.6416 -178.4878 60.4462 -58.1281 59.8394 -61.2267 -179.8009 -90.0038 147.0327 30.972 90.0601 -32.9034 -148.9641 0.006 -178.975 179.9413 0.9603 179.4372 0.5343 -0.6012 -179.5041 -59.4286 179.2583 62.8788 62.599 -58.7141 -175.0936 178.3372 57.0241 -59.3554 -61.4359 59.4179 177.8682 176.2117 -62.9345 55.5158 60.2537 -178.8925 -60.4423 -179.9745 60.0883 -59.9527 -59.0277 -178.9649 60.9941 59.5676 -60.3696 179.5894 -59.9979 119.0165 119.1061 -61.8795 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 143 168 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 28 28 28 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= 31193 LenC2= 5571 LenP2D= 18243. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 3.59D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00105 0.00176 0.00276 0.00393 0.00458 0.00680 0.00896 0.00908 0.01506 0.01886 0.02101 0.02142 0.02464 0.03346 0.03554 0.04277 0.04400 0.04469 0.04617 0.04830 0.04981 0.05389 0.05569 0.05612 0.05682 0.08663 0.09137 0.09473 0.09852 0.11453 0.11707 0.12525 0.12716 0.13004 0.13639 0.13903 0.15255 0.15971 0.16039 0.16471 0.21477 0.21778 0.22107 0.22514 0.22616 0.23518 0.24434 0.24867 0.25351 0.25621 0.26566 0.26640 0.27741 0.30046 0.30223 0.32917 0.33966 0.33980 0.34007 0.34021 0.34102 0.34123 0.34186 0.34275 0.34329 0.35235 0.36300 0.37405 0.38599 0.41259 0.44477 0.45200 0.45341 0.46329 0.49553 0.52072 0.89977 0.95276 RFO step: Lambda=-4.62319638D-08. 1 2 3 0.00169343 0.00000180 0.00000000 0.00000130 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 3.57969 2.62023 2.38911 2.37842 2.81203 2.80432 1.94916 2.77898 2.61294 1.94668 2.62807 1.92660 1.92978 2.92374 2.93693 2.09391 2.08975 2.10911 2.09394 2.09282 2.08457 2.90397 2.11170 2.09039 2.08223 2.08591 2.92691 1.67954 1.99379 1.94132 1.93894 2.14809 1.99000 2.13191 2.12175 2.06716 2.07948 1.98848 1.92427 1.87882 1.88607 1.91998 1.86235 1.96077 1.96656 1.86738 1.90325 1.90471 1.85719 1.96492 1.89336 1.87594 1.91602 1.93448 1.87634 1.92789 1.96750 1.88802 1.91592 1.90175 1.86039 1.96067 1.82895 1.89411 1.93005 1.95264 1.89217 2.17402 2.12770 1.98140 2.15119 2.14416 1.98783 1.15670 -3.03022 -1.01158 -3.09689 -0.93876 1.09636 -0.88474 1.27339 -2.97467 -2.98814 1.14453 -0.90810 1.08165 -1.06886 -3.12148 -2.20160 1.95755 -0.06641 1.11058 -1.01345 -3.03741 0.07114 -3.05846 3.02855 -0.10105 2.99823 -0.14032 0.04222 -3.09634 -0.72711 -2.92015 1.34097 1.39680 -0.79624 -2.81831 -2.86122 1.22892 -0.79314 -0.62460 1.48652 -2.72645 -2.76951 -0.65839 1.41183 1.48671 -2.68536 -0.61513 3.08213 1.04553 -1.06558 -1.02086 -3.05747 1.11461 1.01042 -1.02618 -3.13728 -0.89218 2.24639 2.23777 -0.90685 -0.00002 0.00001 0.00001 0.00002 0.00005 0.00005 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00004 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00003 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00004 0.00000 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00004 -0.00002 0.00002 -0.00002 -0.00005 0.00001 -0.00006 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00006 0.00000 0.00001 0.00001 0.00001 0.00005 0.00001 0.00002 0.00001 -0.00001 0.00002 0.00001 0.00001 0.00013 -0.00002 0.00010 0.00004 0.00005 -0.00005 0.00010 0.00000 -0.00005 -0.00006 0.00007 -0.00010 -0.00004 0.00004 0.00003 0.00003 0.00004 -0.00010 0.00008 0.00000 0.00001 0.00003 -0.00002 -0.00001 0.00005 0.00000 -0.00009 -0.00001 0.00007 -0.00008 0.00005 0.00003 0.00005 -0.00001 -0.00003 0.00003 0.00000 0.00001 -0.00005 0.00003 -0.00001 -0.00005 0.00011 -0.00006 -0.00002 0.00005 -0.00003 0.00104 0.00099 0.00097 0.00021 0.00021 0.00023 0.00040 0.00040 0.00042 0.00068 0.00064 0.00063 0.00050 0.00046 0.00045 0.00058 0.00066 0.00056 0.00022 0.00030 0.00019 -0.00044 -0.00054 -0.00004 -0.00013 -0.00045 -0.00035 -0.00026 -0.00015 -0.00011 -0.00015 -0.00015 -0.00017 -0.00021 -0.00021 -0.00012 -0.00016 -0.00016 -0.00021 -0.00021 -0.00019 -0.00011 -0.00012 -0.00010 -0.00019 -0.00020 -0.00018 0.00026 0.00028 0.00031 0.00030 0.00032 0.00035 0.00028 0.00030 0.00033 0.00268 0.00258 0.00278 0.00267 -0.00004 -0.00001 -0.00003 -0.00002 0.00005 0.00007 0.00000 0.00002 0.00009 0.00003 0.00006 0.00001 -0.00002 0.00005 0.00003 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00001 -0.00004 -0.00002 0.00000 -0.00001 0.00004 0.00009 0.00001 0.00002 -0.00007 -0.00003 -0.00020 -0.00002 -0.00009 -0.00002 0.00006 0.00019 -0.00001 -0.00002 -0.00007 -0.00005 -0.00006 0.00010 -0.00007 -0.00005 -0.00001 0.00006 -0.00003 -0.00003 0.00003 -0.00004 0.00001 0.00006 -0.00003 -0.00004 0.00002 -0.00007 0.00009 -0.00002 0.00001 0.00003 0.00008 0.00002 -0.00002 -0.00005 -0.00006 0.00007 0.00000 -0.00006 0.00004 0.00003 -0.00007 -0.00023 -0.00019 -0.00021 0.00022 0.00023 0.00012 0.00015 0.00016 0.00005 0.00029 0.00019 0.00020 0.00031 0.00021 0.00022 -0.00237 -0.00238 -0.00234 -0.00075 -0.00077 -0.00073 0.00053 0.00025 -0.00123 -0.00150 -0.00046 -0.00030 -0.00013 0.00003 0.00016 0.00019 0.00021 0.00020 0.00023 0.00024 0.00011 0.00014 0.00016 0.00029 0.00031 0.00032 0.00022 0.00025 0.00026 0.00036 0.00039 0.00039 0.00035 0.00024 0.00036 0.00042 0.00031 0.00043 0.00047 0.00036 0.00048 0.00134 0.00118 0.00161 0.00145 -0.00005 0.00002 -0.00005 0.00000 0.00003 0.00003 0.00001 -0.00003 0.00008 0.00003 0.00006 0.00001 -0.00002 -0.00001 0.00003 0.00001 0.00001 -0.00001 0.00004 0.00001 -0.00001 0.00002 -0.00005 0.00000 0.00002 0.00000 0.00017 0.00007 0.00011 0.00006 -0.00002 -0.00008 -0.00010 -0.00001 -0.00014 -0.00008 0.00012 0.00009 -0.00004 0.00003 -0.00004 -0.00002 -0.00002 0.00000 0.00001 -0.00005 -0.00001 0.00009 -0.00005 -0.00005 0.00008 -0.00004 -0.00008 0.00005 0.00004 -0.00012 0.00007 -0.00003 0.00014 -0.00003 -0.00002 0.00006 0.00008 0.00002 -0.00007 -0.00002 -0.00008 0.00002 0.00010 -0.00012 0.00002 0.00008 -0.00011 0.00080 0.00080 0.00077 0.00043 0.00044 0.00035 0.00055 0.00056 0.00047 0.00097 0.00083 0.00084 0.00081 0.00067 0.00068 -0.00179 -0.00172 -0.00179 -0.00054 -0.00047 -0.00054 0.00009 -0.00028 -0.00127 -0.00164 -0.00091 -0.00065 -0.00038 -0.00012 0.00005 0.00004 0.00006 0.00003 0.00002 0.00003 -0.00001 -0.00002 0.00000 0.00008 0.00010 0.00013 0.00011 0.00013 0.00016 0.00017 0.00019 0.00022 0.00061 0.00052 0.00068 0.00072 0.00063 0.00078 0.00075 0.00066 0.00081 0.00402 0.00376 0.00438 0.00412 3.57964 2.62026 2.38907 2.37842 2.81206 2.80435 1.94916 2.77895 2.61303 1.94672 2.62812 1.92661 1.92976 2.92372 2.93697 2.09391 2.08976 2.10910 2.09398 2.09284 2.08456 2.90399 2.11165 2.09039 2.08224 2.08591 2.92708 1.67961 1.99391 1.94139 1.93892 2.14801 1.98990 2.13190 2.12161 2.06709 2.07961 1.98857 1.92422 1.87884 1.88603 1.91996 1.86232 1.96077 1.96657 1.86734 1.90325 1.90480 1.85714 1.96487 1.89345 1.87590 1.91594 1.93452 1.87638 1.92778 1.96758 1.88798 1.91605 1.90171 1.86036 1.96073 1.82903 1.89414 1.92998 1.95263 1.89209 2.17404 2.12780 1.98128 2.15121 2.14425 1.98772 1.15750 -3.02942 -1.01082 -3.09646 -0.93832 1.09671 -0.88418 1.27395 -2.97420 -2.98718 1.14535 -0.90726 1.08246 -1.06819 -3.12081 -2.20339 1.95584 -0.06819 1.11004 -1.01392 -3.03795 0.07123 -3.05874 3.02728 -0.10269 2.99732 -0.14097 0.04184 -3.09645 -0.72706 -2.92012 1.34102 1.39683 -0.79623 -2.81827 -2.86123 1.22890 -0.79314 -0.62452 1.48662 -2.72631 -2.76941 -0.65827 1.41198 1.48688 -2.68517 -0.61492 3.08275 1.04605 -1.06490 -1.02014 -3.05684 1.11540 1.01117 -1.02552 -3.13647 -0.88816 2.25015 2.24215 -0.90273 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000012 0.006638 0.001693 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.399489e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 10 10 10 11 11 12 11 26 12 13 8 10 20 9 12 23 13 27 28 8 9 14 15 16 17 18 19 11 21 22 24 25 13 1.8943 1.3866 1.2643 1.2586 1.4881 1.484 1.0314 1.4706 1.3827 1.0301 1.3907 1.0195 1.0212 1.5472 1.5542 1.108 1.1058 1.1161 1.1081 1.1075 1.1031 1.5367 1.1175 1.1062 1.1019 1.1038 1.5489 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 11 8 8 10 9 9 12 13 13 27 8 8 8 9 9 14 4 4 4 7 7 16 5 5 5 7 7 18 4 4 4 11 11 21 1 1 1 10 10 24 2 2 5 3 3 6 1 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 26 10 20 20 12 23 23 27 28 28 9 14 15 14 15 15 7 16 17 16 17 17 7 18 19 18 19 19 11 21 22 21 22 22 10 24 25 24 25 25 5 13 13 6 12 12 96.2308 114.236 111.2297 111.093 123.0767 114.0187 122.1497 121.5673 118.4397 119.1455 113.9315 110.2524 107.6482 108.0638 110.0068 106.7045 112.3436 112.6755 106.9931 109.0482 109.1319 106.4092 112.5815 108.4818 107.4836 109.7798 110.8373 107.5064 110.4602 112.7297 108.1755 109.7739 108.962 106.5924 112.3379 104.791 108.5246 110.5837 111.8782 108.4132 124.5623 121.9081 113.5259 123.2541 122.8515 113.8942 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 26 26 26 10 10 10 20 20 20 8 8 8 20 20 20 12 12 12 23 23 23 9 9 23 23 27 27 28 28 9 9 9 14 14 14 15 15 15 8 8 8 14 14 14 15 15 15 4 4 4 21 21 21 22 22 22 2 2 5 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 12 12 12 11 11 11 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 12 12 12 12 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 10 24 25 7 16 17 7 16 17 11 21 22 11 21 22 7 18 19 7 18 19 2 13 2 13 3 12 3 12 4 16 17 4 16 17 4 16 17 5 18 19 5 18 19 5 18 19 1 24 25 1 24 25 1 24 25 3 6 3 66.2739 -173.6187 -57.9594 -177.4386 -53.7869 62.817 -50.6917 72.96 -170.4361 -171.2081 65.5766 -52.0301 61.9742 -61.2411 -178.8478 -126.1425 112.1596 -3.8048 63.6313 -58.0666 -174.031 4.0758 -175.2367 173.5229 -5.7896 171.7859 -8.04 2.4189 -177.407 -41.6604 -167.3125 76.8317 80.0309 -45.6213 -161.477 -163.9358 70.4121 -45.4437 -35.7869 85.1712 -156.2139 -158.6813 -37.7232 80.8917 85.1823 -153.8595 -35.2446 176.5931 59.9044 -61.053 -58.4912 -175.1799 63.8627 57.893 -58.7957 -179.753 -51.1183 128.7084 128.2147 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 190.15879999999993 AuxInfo=1/0/N:7,8,9,10,11,13,12,6,4,5,3,2,1/CRV:6.3,7.3,11.1,12.1/rA:28SO1O1NNNCCCCCC3C3HHHHHHHHHHHHHHH/rB:;;;;;;s4s7;s5s7;s4;s1s10;s2s5;s3s6s12;s7;s7;s8;s8;s9;s9;s4;s10;s10;s5;s11;s11;s1;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.326626 0.000000 9.668754 2.863492 0.000000 4.057211 5.629582 6.767166 0.000000 7.124643 2.348656 3.310912 3.624513 0.000000 8.053170 3.298207 2.328783 5.494208 2.888594 0.000000 6.493983 3.626158 5.606653 2.477752 2.466158 4.714123 0.000000 5.145163 4.663049 6.108670 1.457878 3.047406 4.703439 1.531386 0.000000 6.923211 2.946805 4.617014 3.029714 1.437239 4.254207 1.527411 2.571145 0.000000 2.746745 6.752455 7.554585 1.456152 4.690645 5.980432 3.772652 2.400011 4.372997 0.000000 1.816231 7.853962 8.453601 2.438995 5.638543 7.065470 4.915864 3.745520 5.257185 1.523670 0.000000 8.360139 1.220803 2.341615 4.889464 1.380085 2.395940 3.323422 4.063754 2.478562 5.904109 6.949054 0.000000 8.692609 2.332894 1.219934 5.720305 2.400967 1.370080 4.575540 4.969920 3.773404 6.480864 7.485261 1.497009 0.000000 6.719002 4.368696 6.544588 2.748802 3.391029 5.797926 1.097345 2.158040 2.146893 4.092341 5.077924 4.237419 5.576628 0.000000 7.289283 3.174343 5.433780 3.404746 2.726203 4.503027 1.097239 2.146258 2.155614 4.542711 5.823176 3.132549 4.383575 1.759408 0.000000 5.268073 5.337627 6.963726 2.102369 4.023920 5.414633 2.144418 1.097005 3.492210 2.654423 4.068250 4.884596 5.788432 2.457078 2.432087 0.000000 5.239781 4.395182 5.449875 2.105521 2.758320 3.784739 2.156378 1.096636 2.838313 2.640515 4.044753 3.638019 4.268082 3.059554 2.461677 1.765941 0.000000 6.401210 3.891342 5.154416 2.733994 2.052799 4.856360 2.178455 2.842434 1.094556 4.071379 4.665472 3.288312 4.403749 2.517142 3.075634 3.831163 3.221382 0.000000 7.949327 2.652275 4.709861 4.006909 2.067415 4.792642 2.152143 3.500021 1.095999 5.401518 6.239807 2.612564 4.049266 2.437411 2.479669 4.286580 3.827033 1.766251 0.000000 4.329743 6.093125 7.488780 1.019603 4.230119 6.373293 2.676770 2.042767 3.320979 2.043347 2.642820 5.490338 6.476415 2.519884 3.659797 2.405544 2.952437 2.923652 4.125761 0.000000 2.925361 7.259013 8.280575 2.099123 5.394099 6.572728 4.079964 2.654234 4.987652 1.097328 2.160681 6.517779 7.147581 4.275115 4.708503 2.434033 2.997265 4.824901 5.960338 2.401621 0.000000 2.922609 6.562755 7.023935 2.097330 4.498891 5.281348 4.060626 2.633583 4.526598 1.097265 2.154269 5.611221 5.951445 4.626481 4.695101 2.992356 2.396149 4.334921 5.610691 2.948081 1.776158 0.000000 6.480979 3.217386 3.408302 3.423612 1.015978 2.684631 3.005317 3.111698 2.111534 4.262170 5.105366 2.072938 2.507620 3.950565 3.417902 4.150069 2.634923 2.311884 2.932353 4.180102 5.083410 3.917416 0.000000 2.397175 7.645808 7.986044 2.705814 5.335635 6.798387 5.052338 4.055279 5.066687 2.169703 1.095237 6.669351 7.122333 5.295904 6.014872 4.622732 4.246682 4.338434 6.035334 3.010869 3.075329 2.502967 4.702467 0.000000 2.396840 8.253338 9.111665 2.707352 6.109730 7.847059 5.070589 4.073077 5.482020 2.171855 1.095201 7.449759 8.150087 4.993842 6.029873 4.289465 4.617584 4.824611 6.360915 2.476590 2.517083 3.072267 5.709898 1.772399 0.000000 1.341172 9.615863 10.265861 4.206416 7.556137 8.530339 6.516452 5.126411 7.219272 2.882664 2.379778 8.754682 9.204940 6.627200 7.227225 4.968525 5.346434 6.813485 8.212811 4.327694 2.541454 3.263416 7.042827 3.313991 2.607842 0.000000 7.346318 3.451154 3.225407 4.776918 2.738642 1.015158 4.093952 3.891354 3.931747 5.193374 6.388645 2.556863 2.095886 5.190248 3.871202 4.512587 2.911052 4.565663 4.606627 5.673627 5.692241 4.499589 2.532647 6.252974 7.163552 7.716691 0.000000 8.428167 4.198699 2.645894 6.261156 3.841532 1.014602 5.683603 5.542035 5.227997 6.582582 7.609175 3.348658 2.083305 6.774116 5.478004 6.217007 4.554526 5.759916 5.781352 7.187247 7.176655 5.769299 3.502743 7.309865 8.468153 8.962634 1.727788 0.000000 1.2434626 0.2154495 0.1939329 -13.99891 -10.00823 -10.00166 -9.93673 -9.93470 -9.93462 -9.93408 -9.90676 -7.68765 -5.71084 -5.70568 -5.69585 -0.99312 -0.96234 -0.87266 -0.85938 -0.84807 -0.75375 -0.71841 -0.66320 -0.62905 -0.59856 -0.56813 -0.55794 -0.53652 -0.52632 -0.48165 -0.46571 -0.45239 -0.43770 -0.42795 -0.41479 -0.39773 -0.39190 -0.37408 -0.36612 -0.36129 -0.35550 -0.35142 -0.34156 -0.32886 -0.32255 -0.31382 -0.29056 -0.25012 -0.24045 -0.22848 -0.21070 -0.19439 -0.19372 -0.04623 0.00229 0.00584 0.02212 0.02799 0.05427 0.06691 0.08318 0.08957 0.09818 0.10564 0.11638 0.12850 0.13398 0.14204 0.15163 0.15855 0.15986 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24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 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 N 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 H 1S|2S|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|27 H 1S|2S|28 H 1S|2S 0.74100 1.22744 0.97628 1.01000 1.06776 0.87223 1.80032 1.79867 1.79931 0.21091 0.21111 0.21072 0.72243 0.70285 0.71501 0.66054 0.62135 0.63133 1.13247 0.85922 0.97566 0.83527 1.17829 1.18236 1.04136 0.33138 0.29602 0.36085 1.13248 0.85921 0.97682 0.83513 1.04365 1.27458 1.08134 0.24736 0.40793 0.32851 1.15934 0.83097 0.83630 0.75909 0.97471 0.98137 1.10355 0.14867 0.13906 0.33708 1.15914 0.83118 0.82810 0.67481 0.99339 0.98335 1.14993 0.13581 0.15545 0.44036 1.15914 0.83129 0.82994 0.70415 1.05640 1.01028 1.08209 0.32451 0.25339 0.35516 1.17426 0.81417 0.72715 0.61194 0.89354 0.89435 0.89142 0.13233 0.14182 0.14049 1.17429 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-0.8773 -1.1119 -1292.9428 -1019.3683 -196.5163 95.8903 -31.5790 -66.2121 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 0 0 190.15879999999993 AuxInfo=1/0/N:7,8,9,10,11,13,12,6,4,5,3,2,1/CRV:6.3,7.3,11.1,12.1/rA:28SO1O1NNNCCCCCC3C3HHHHHHHHHHHHHHH/rB:;;;;;;s4s7;s5s7;s4;s1s10;s2s5;s3s6s12;s7;s7;s8;s8;s9;s9;s4;s10;s10;s5;s11;s11;s1;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.617883 0.000000 7.776728 3.042074 0.000000 4.191616 5.255369 5.850459 0.000000 6.397995 2.343856 3.483055 2.936084 0.000000 6.383788 3.493705 2.331909 4.555072 2.886981 0.000000 6.683963 4.090711 5.969140 2.521619 2.516594 4.922835 0.000000 5.343237 4.906840 6.087446 1.488063 2.875982 4.591176 1.547174 0.000000 6.925049 2.909909 4.808345 2.918329 1.470571 4.318124 1.554159 2.599989 0.000000 2.857021 6.428428 6.506415 1.483984 4.113896 4.949571 3.867729 2.495898 4.358327 0.000000 1.894291 6.997276 6.546959 2.481530 4.713871 5.323589 4.997702 3.834437 5.115735 1.536713 0.000000 7.391868 1.264264 2.469409 4.269642 1.382709 2.465358 3.650555 4.119614 2.508771 5.322702 5.823187 0.000000 7.104637 2.463192 1.258605 4.828739 2.453679 1.390714 4.855551 4.915474 3.857818 5.530823 5.800339 1.548853 0.000000 7.059356 4.896059 6.890781 2.951570 3.417896 5.981362 1.108047 2.192801 2.170514 4.278747 5.352584 4.569160 5.838275 0.000000 7.470532 4.047565 6.213222 3.433033 2.987050 5.069187 1.105849 2.157329 2.194158 4.638502 5.886069 3.820870 5.057014 1.776255 0.000000 5.527897 5.908988 7.174901 2.177273 3.976307 5.557885 2.183238 1.116091 3.537811 2.762847 4.230053 5.191522 5.984348 2.434445 2.554538 0.000000 5.399358 4.651340 5.606201 2.099031 2.785721 3.827662 2.178372 1.108065 2.981917 2.739615 4.079020 3.798929 4.378260 3.082578 2.387702 1.781065 0.000000 6.755731 3.592720 5.172569 2.921288 2.102769 4.942099 2.192449 3.061645 1.107475 4.366400 4.873810 3.162421 4.385015 2.371368 3.071418 3.934377 3.673473 0.000000 8.015574 2.438655 4.933698 4.009962 2.086658 4.751086 2.202710 3.515280 1.103105 5.445217 6.209588 2.559875 4.086792 2.659595 2.407894 4.358985 3.794041 1.782785 0.000000 4.511674 5.628222 6.389077 1.031450 3.377920 5.375112 2.688903 2.095183 3.006191 2.089931 2.724030 4.749170 5.454695 2.743934 3.738620 2.580135 2.971977 2.662900 4.064192 0.000000 3.031775 7.314712 7.592571 2.175410 5.014735 5.961231 4.256489 2.851433 5.032263 1.117463 2.184516 6.273315 6.579010 4.466352 4.970619 2.664803 3.238586 5.021150 6.094567 2.502826 0.000000 3.009987 6.317648 6.203160 2.109492 4.134257 4.364834 4.136583 2.672824 4.638326 1.106186 2.165609 5.174876 5.185372 4.758337 4.706844 2.972085 2.450746 4.872894 5.668511 2.982305 1.782793 0.000000 5.388504 3.265213 3.619234 2.277294 1.030141 2.705733 2.815797 2.633192 2.111160 3.259539 3.738406 2.118726 2.609774 3.681314 3.463819 3.738168 2.528286 2.442325 2.982577 2.848442 4.251187 3.281274 0.000000 2.422432 6.411947 5.616535 2.743408 4.257047 4.585211 5.100069 4.090564 4.913863 2.183165 1.101866 5.200214 4.990423 5.596535 5.970213 4.722916 4.178559 4.689567 5.959451 3.090941 3.103467 2.500979 3.243016 0.000000 2.476970 7.360334 7.084771 2.772849 5.080838 6.113661 5.179095 4.208552 5.247530 2.200921 1.103814 6.260079 6.397772 5.326744 6.171846 4.549697 4.694165 4.786303 6.326152 2.585504 2.572287 3.100209 4.186522 1.789097 0.000000 1.386568 9.321510 8.843737 4.400982 7.014260 7.366565 6.807561 5.441600 7.288243 3.042109 2.465978 8.148900 8.069848 7.004247 7.594457 5.363822 5.671517 7.079283 8.389833 4.554848 2.700294 3.416349 6.064347 3.371094 2.683829 0.000000 6.167843 3.622235 3.241627 4.063217 2.720031 1.019512 4.305816 3.863402 4.000574 4.451299 5.097021 2.614484 2.111392 5.394599 4.354233 4.749176 2.977092 4.751354 4.492467 4.965638 5.371035 3.786556 2.541482 4.542911 5.927921 7.014131 0.000000 6.460660 4.376388 2.572175 5.277065 3.867538 1.021194 5.887462 5.420134 5.312332 5.443532 5.658307 3.409445 2.080770 6.941923 6.038650 6.335862 4.609076 5.880035 5.762616 6.123147 6.454088 4.759113 3.571520 4.855104 6.519329 7.553324 1.759646 0.000000 0.8303738 0.2971968 0.2336592 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= 158 158 158 158 158 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 31193 LenC2= 5691 LenP2D= 18607. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 3.96D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 160 160 160 161 161 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -987.324635150820 -987.130289596708 0.194345554113 -987.541883719176 -0.411594122469 -987.566199222934 -0.024315503757 -987.657703797237 -0.091504574303 -987.665765580597 -0.008061783360 -987.666211017624 -0.000445437026 -987.666317216812 -0.000106199188 -987.666329751504 -0.000012534693 -987.666386287622 -0.000056536118 -987.666386381717 -0.000000094095 -987.666386483873 -0.000000102156 -987.666386541190 -0.000000057317 -987.666386580528 -0.000000039338 -987.666386581156 -0.000000000628 -987.666386581207 -0.000000000051 -987.666386581219 -0.000000000011 -987.666386581 17 9.848628650314e+02 -4.076705683302e+03 1.227626979310e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 939524096 MDV= 838648497 LenX= 838648497 LenY= 838619832 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.58054707e+00 -1.98177611e-01 1.03227797e+00 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 16 8 8 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.014230166 0.034326535 -0.010102178 -0.025561497 -0.060217794 0.008599618 -0.048967353 0.029788433 -0.025962873 -0.009854708 0.007637567 -0.007849780 -0.006517675 0.005262895 0.003723568 0.007497821 0.017003767 0.007938552 0.003339344 -0.001443652 0.004217789 -0.009764983 -0.010650575 -0.002279023 0.004503513 -0.012379497 -0.007138237 0.002043077 0.000273969 -0.011186008 -0.008715334 -0.011303634 -0.000671952 0.031615487 0.036230679 -0.005683218 0.032299749 -0.011325202 0.014984214 0.002929054 -0.007154178 -0.001706091 -0.004888443 -0.001964580 0.003525146 0.001781075 -0.003505571 0.014670966 -0.000924954 0.007705530 0.000707999 0.006549733 -0.001125578 -0.003165426 -0.004790507 -0.003845733 -0.000974793 0.002619617 -0.008502470 -0.006110699 0.009373530 0.000384261 0.012930863 -0.002012761 0.004256193 0.001698373 -0.000071204 0.005018787 -0.001950307 -0.001054293 0.003210393 -0.002024142 0.000355714 -0.006402164 -0.003571365 0.007649801 -0.012248597 0.015147210 0.001087842 -0.004532883 0.001908907 -0.004751809 0.005503101 0.000322884 0.060217794 0.014035387 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -987.687108930655 -987.687143227736 -0.000034297082 -987.687143101920 0.000000125816 -987.687143362469 -0.000000260549 -987.687143467081 -0.000000104611 -987.687143477999 -0.000000010918 -987.687143478118 -0.000000000119 -987.687143478226 -0.000000000108 -987.687143478223 0.000000000003 -987.687143478 9 9.838146886699e+02 -4.094158437084e+03 1.237063518106e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 939524096 MDV= 838648497 LenX= 838648497 LenY= 838619832 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= 14196 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.092106 -18.744123 -18.737057 -14.034818 -14.029139 -14.015336 -10.013583 -10.004176 -9.949608 -9.947348 -9.945974 -9.941404 -9.919496 -7.693904 -5.717236 -5.712620 -5.702231 -0.963934 -0.939062 -0.858986 -0.847377 -0.833502 -0.743134 -0.713174 -0.658057 -0.629531 -0.595739 -0.567726 -0.549410 -0.530911 -0.515557 -0.472223 -0.464014 -0.446261 -0.436799 -0.424523 -0.407670 -0.401434 -0.381750 -0.372801 -0.362170 -0.356739 -0.352545 -0.346692 -0.337761 -0.325910 -0.321176 -0.315567 -0.298185 -0.241793 -0.230154 -0.221254 -0.216183 -0.207752 -0.192699 -0.059701 -0.013573 0.001280 0.003555 0.028143 0.047490 0.072506 0.077891 0.088043 0.093966 0.102899 0.109452 0.116802 0.126890 0.131408 0.134377 0.141570 0.150405 0.160721 0.170906 0.182332 0.187817 0.194982 0.205869 0.212061 0.216934 0.231634 0.246295 0.257274 0.261116 0.272306 0.275679 0.292238 0.305189 0.309911 0.313615 0.325137 0.344411 0.358907 0.374476 0.388387 0.399471 0.408632 0.409320 0.429291 0.435001 0.453818 0.463017 0.480036 0.491844 0.493074 0.503459 0.523348 0.549966 0.554573 0.562266 0.616185 0.622022 0.655126 0.697887 0.704318 0.720747 0.744219 0.771055 0.786120 0.790418 0.801769 0.824468 0.832240 0.864349 0.870392 0.879025 0.897992 0.912979 0.937517 0.955514 0.971974 0.990851 1.014324 1.028193 1.037492 1.052201 1.084441 1.099651 1.111510 1.135329 1.137950 1.163531 1.197090 1.223100 1.275932 1.310353 1.438516 1.551739 1.627161 1.690049 5.103855 5.136063 5.138716 7.316459 22.341883 22.470595 22.521232 22.526154 22.573438 22.598376 22.636678 31.415707 31.462204 31.486275 41.524486 41.556572 191.541259 121.096279 29.117553 29.117683 22.046326 22.045481 22.049378 15.957800 15.957498 15.959037 15.959183 15.957482 15.958816 15.957732 18.391421 17.451816 17.458885 17.473576 2.419737 2.604599 1.867081 1.972245 2.116016 1.602879 1.654251 1.750730 1.797268 1.638474 1.415533 1.613327 1.530196 1.420121 1.458634 1.122900 1.245068 1.240579 1.189514 1.312499 1.299682 1.588054 1.465875 1.448004 2.112999 1.380980 2.100246 1.271143 1.396408 1.560554 1.302669 1.750945 1.999032 2.346745 1.997303 1.830968 1.718656 2.409480 2.216982 1.783059 2.177346 1.719468 1.255682 1.272135 1.186232 1.271869 1.218208 1.266354 1.349451 1.326042 1.396154 1.659386 1.244884 1.216357 1.473644 1.352572 1.615570 1.542091 1.308736 1.507068 1.215993 1.338785 1.480776 1.598576 1.306257 1.420016 1.310722 1.638914 1.572577 1.855881 1.436504 1.380730 1.744769 1.691253 1.770242 2.326761 1.729334 1.883097 2.121191 1.997651 1.937322 2.746630 2.448378 2.316711 2.091926 2.717866 2.094726 2.478409 2.515639 2.694839 3.494729 2.247713 2.224296 2.683080 2.178414 2.303709 2.178057 2.572312 2.307429 2.455214 2.543285 2.701317 2.639302 2.831703 2.591208 2.644909 2.708532 2.847596 2.838234 2.949200 2.887226 2.945024 2.981073 3.006968 2.764338 2.988100 2.764111 2.595007 2.803480 2.606508 2.625654 2.738324 2.657785 2.718967 2.677693 2.816916 2.857088 2.745213 3.434904 3.158253 3.437940 3.473429 5.043448 5.175297 13.845422 13.887141 13.882589 29.671431 57.418356 57.407348 57.384619 57.409675 57.395325 57.383148 57.376459 80.074905 80.074169 80.072834 105.848442 105.843596 495.078716 9.838146886699D+02 PT2719.700S 2017-04-30T22:05:00.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 S O O N N N C C C C C C C H H H H H H H H H H H H H H H 0.020761 -0.192871 -0.187007 -0.270124 -0.351513 -0.606356 -0.421473 -0.399891 -0.378886 -0.293330 -0.759558 0.109717 0.092697 0.207404 0.240983 0.212478 0.200915 0.236996 0.254139 0.243606 0.187052 0.232184 0.326368 0.291085 0.252692 0.089762 0.326095 0.336076 0.00000 -14.01534 -10.01358 -10.00418 -9.94961 -9.94735 -9.94597 -9.94140 -9.91950 -7.69390 -5.71724 -5.71262 -5.70223 -0.96393 -0.93906 -0.85899 -0.84738 -0.83350 -0.74313 -0.71317 -0.65806 -0.62953 -0.59574 -0.56773 -0.54941 -0.53091 -0.51556 -0.47222 -0.46401 -0.44626 -0.43680 -0.42452 -0.40767 -0.40143 -0.38175 -0.37280 -0.36217 -0.35674 -0.35254 -0.34669 -0.33776 -0.32591 -0.32118 -0.31557 -0.29819 -0.24179 -0.23015 -0.22125 -0.21618 -0.20775 -0.19270 -0.05970 -0.01357 0.00128 0.00356 0.02814 0.04749 0.07251 0.07789 0.08804 0.09397 0.10290 0.10945 0.11680 0.12689 0.13141 0.13438 0.14157 0.15040 0.16072 0.17091 0.18233 0.18782 0.19498 0.20587 0.21206 0.21693 0.23163 0.24629 0.25727 0.26112 0.27231 0.27568 0.29224 0.30519 0.30991 0.31361 0.32514 0.34441 0.35891 0.37448 0.38839 0.39947 0.40863 0.40932 0.42929 0.43500 0.45382 0.46302 0.48004 0.49184 0.49307 0.50346 0.52335 0.54997 0.55457 0.56227 0.61618 0.62202 0.65513 0.69789 0.70432 0.72075 0.74422 0.77105 0.78612 0.79042 0.80177 0.82447 0.83224 0.86435 0.87039 0.87903 0.89799 0.91298 0.93752 0.95551 0.97197 0.99085 1.01432 1.02819 1.03749 1.05220 1.08444 1.09965 1.11151 1.13533 1.13795 1.16353 1.19709 1.22310 1.27593 1.31035 1.43852 1.55174 1.62716 1.69005 5.10386 5.13606 5.13872 7.31646 22.34188 22.47059 22.52123 22.52615 22.57344 22.59838 22.63668 31.41571 31.46220 31.48628 41.52449 41.55657 191.54126 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.09211 -18.74412 -18.73706 -14.03482 -14.02914 -14.01534 -10.01358 -10.00418 -9.94961 -9.94735 -9.94597 -9.94140 -9.91950 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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 H 1S 2S 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 27 H 1S 2S 28 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 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 N 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 H 1S|2S|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|27 H 1S|2S|28 H 1S|2S 0.74104 1.22738 0.97709 1.00963 1.07318 0.88339 1.79176 1.79497 1.80928 0.21202 0.21178 0.20993 0.61512 0.65265 0.83098 0.45048 0.58560 0.93583 1.13254 0.85917 0.97696 0.85736 1.11895 1.22412 1.02691 0.28977 0.37491 0.37869 1.13255 0.85915 0.97928 0.85409 1.03977 1.22720 1.10097 0.33388 0.36444 0.32485 1.15938 0.83101 0.83182 0.77475 1.05495 1.00946 0.97190 0.28567 0.22118 0.20180 1.15920 0.83113 0.82812 0.70644 0.98530 0.96665 1.15161 0.09350 0.15967 0.48121 1.15917 0.83129 0.82994 0.71720 1.12028 0.99020 1.02084 0.44584 0.23127 0.26403 1.17430 0.81423 0.72461 0.62009 0.87935 0.88860 0.89037 0.12476 0.14325 0.16022 1.17435 0.81425 0.73174 0.61879 0.88508 0.89074 0.84385 0.14426 0.15859 0.11374 1.17430 0.81429 0.73139 0.63046 0.95474 0.77370 0.90963 0.17866 0.05987 0.14260 1.17437 0.81427 0.73412 0.59453 0.86412 0.86292 0.89358 0.12934 0.09800 0.11242 1.17435 0.81420 0.71529 0.80170 0.86988 0.86342 0.89807 0.22828 0.17856 0.16859 1.17453 0.81421 0.79300 0.26508 0.84655 0.89775 0.74840 0.04780 0.09904 0.18297 1.17458 0.81411 0.79527 0.27041 0.76469 0.90385 0.80351 0.13153 0.14712 0.07325 0.51286 0.27808 0.51253 0.25405 0.51366 0.27338 0.51618 0.27211 0.51488 0.26390 0.50759 0.22710 0.50448 0.23670 0.51187 0.29128 0.51309 0.25916 0.47740 0.16609 0.50788 0.21208 0.51019 0.23695 0.49453 0.41063 0.49071 0.18501 0.48660 0.17404 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 27 28 S O O N N N C C C C C C C H H H H H H H H H H H H H H H -0.012113 -0.239370 -0.216197 -0.341916 -0.362821 -0.610062 -0.419780 -0.375407 -0.369641 -0.277674 -0.712331 0.130675 0.121671 0.209060 0.233415 0.212963 0.211715 0.221216 0.265309 0.258815 0.196853 0.227744 0.356510 0.280035 0.252862 0.094839 0.324274 0.339360 0.00000 2.90228191e+00 -1.23953040e+00 1.46911677e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.3769 -3.1506 3.7341 8.8480 -108.7108 -87.4919 -86.2181 -7.9276 -9.5150 7.9223 -14.5705 6.6483 7.9222 -7.9276 -9.5150 7.9223 -33.5369 -97.0756 16.9913 -67.0127 -77.6345 39.8821 -47.7235 -31.6317 23.0093 -11.9835 -4295.5333 -1549.8056 -344.5510 -423.6258 -150.7985 -380.7151 132.6706 -144.7291 86.6667 -1159.5809 -803.7952 -327.8883 96.1722 -83.6717 -101.4372 0 -987.6871435 6.631E-9 2.259E-5 -10.8328077,4.9428663,5.8899414,-5.8939799,-7.074158,5.8900324 C01 [X(C7H15N3O2S1)] 2.9022819 -1.2395304 1.4691168 @ -0.000022344 -0.000010627 -0.000007337 0.000001184 -0.000016473 -0.000009226 -0.000036341 0.000013567 0.000006172 -0.000033835 0.000014067 -0.000047959 0.000015359 0.000011142 0.000067146 0.000031356 0.000015212 0.000020047 0.000028739 0.000034435 0.000000221 -0.000030554 -0.000059327 0.000028351 -0.000023559 -0.000034446 -0.000038255 0.000075402 0.000023310 0.000034140 0.000018302 0.000023019 0.000020303 -0.000032657 -0.000043603 -0.000018838 0.000045694 0.000020272 -0.000034290 -0.000000942 -0.000005646 -0.000005600 -0.000009463 -0.000005970 -0.000004196 -0.000000205 0.000006962 -0.000001661 0.000005724 0.000016438 0.000002561 0.000015294 0.000006700 0.000009005 0.000003615 0.000000119 0.000009320 0.000018148 -0.000008419 -0.000009117 -0.000018057 0.000007713 0.000003805 -0.000011366 -0.000000752 -0.000002583 0.000004829 0.000013776 -0.000017427 -0.000010067 0.000000302 0.000000733 -0.000008918 0.000001034 -0.000003859 0.000007873 0.000002702 0.000007396 -0.000020804 -0.000018840 0.000002601 -0.000012407 -0.000006666 -0.000011453 190.15879999999993 AuxInfo=1/0/N:7,8,9,10,11,13,12,6,4,5,3,2,1/CRV:6.3,7.3,11.1,12.1/rA:28SO1O1NNNCCCCCC3C3HHHHHHHHHHHHHHH/rB:;;;;;;s4s7;s5s7;s4;s1s10;s2s5;s3s6s12;s7;s7;s8;s8;s9;s9;s4;s10;s10;s5;s11;s11;s1;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000032469 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C7H15N3O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 190.15879999999993 0 1 AuxInfo=1/0/N:7,8,9,10,11,13,12,6,4,5,3,2,1/CRV:6.3,7.3,11.1,12.1/rA:28SO1O1NNNCCCCCC3C3HHHHHHHHHHHHHHH/rB:;;;;;;s4s7;s5s7;s4;s1s10;s2s5;s3s6s12;s7;s7;s8;s8;s9;s9;s4;s10;s10;s5;s11;s11;s1;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23599.inp" -scrdir="/scratch/" chk=000032469-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 000032469 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 32 16 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 1 1 1 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 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| 0.000222 0.000064 0.049563 0.017683 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.845306e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 885.5931328240 168 384 168 55 55 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 28 28 28 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 0 0 190.15879999999993 AuxInfo=1/0/N:7,8,9,10,11,13,12,6,4,5,3,2,1/CRV:6.3,7.3,11.1,12.1/rA:28SO1O1NNNCCCCCC3C3HHHHHHHHHHHHHHH/rB:;;;;;;s4s7;s5s7;s4;s1s10;s2s5;s3s6s12;s7;s7;s8;s8;s9;s9;s4;s10;s10;s5;s11;s11;s1;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.617883 0.000000 7.776728 3.042074 0.000000 4.191616 5.255369 5.850458 0.000000 6.397995 2.343856 3.483055 2.936084 0.000000 6.383787 3.493705 2.331908 4.555071 2.886981 0.000000 6.683962 4.090711 5.969140 2.521618 2.516593 4.922835 0.000000 5.343236 4.906840 6.087446 1.488063 2.875982 4.591176 1.547175 0.000000 6.925048 2.909909 4.808344 2.918328 1.470571 4.318123 1.554159 2.599990 0.000000 2.857021 6.428428 6.506414 1.483984 4.113895 4.949571 3.867728 2.495897 4.358327 0.000000 1.894291 6.997276 6.546959 2.481531 4.713871 5.323589 4.997702 3.834436 5.115735 1.536712 0.000000 7.391868 1.264264 2.469409 4.269642 1.382710 2.465358 3.650555 4.119615 2.508772 5.322702 5.823187 0.000000 7.104637 2.463191 1.258605 4.828740 2.453680 1.390714 4.855551 4.915475 3.857818 5.530823 5.800340 1.548853 0.000000 7.059356 4.896059 6.890781 2.951570 3.417896 5.981362 1.108047 2.192801 2.170515 4.278747 5.352584 4.569160 5.838275 0.000000 7.470532 4.047565 6.213222 3.433032 2.987050 5.069187 1.105849 2.157330 2.194159 4.638502 5.886068 3.820870 5.057014 1.776255 0.000000 5.527896 5.908988 7.174900 2.177272 3.976306 5.557884 2.183238 1.116090 3.537811 2.762846 4.230053 5.191522 5.984348 2.434445 2.554538 0.000000 5.399358 4.651340 5.606200 2.099030 2.785720 3.827662 2.178372 1.108066 2.981918 2.739614 4.079020 3.798929 4.378260 3.082578 2.387702 1.781065 0.000000 6.755732 3.592720 5.172569 2.921288 2.102769 4.942099 2.192448 3.061645 1.107474 4.366400 4.873811 3.162421 4.385015 2.371368 3.071417 3.934377 3.673473 0.000000 8.015574 2.438654 4.933697 4.009962 2.086658 4.751086 2.202710 3.515281 1.103105 5.445217 6.209588 2.559875 4.086792 2.659596 2.407894 4.358984 3.794041 1.782784 0.000000 4.511674 5.628222 6.389076 1.031450 3.377919 5.375111 2.688903 2.095183 3.006191 2.089930 2.724030 4.749169 5.454695 2.743934 3.738621 2.580135 2.971977 2.662900 4.064192 0.000000 3.031775 7.314713 7.592571 2.175411 5.014735 5.961231 4.256489 2.851433 5.032264 1.117464 2.184516 6.273315 6.579010 4.466352 4.970620 2.664803 3.238586 5.021151 6.094568 2.502827 0.000000 3.009986 6.317648 6.203160 2.109491 4.134257 4.364833 4.136583 2.672824 4.638325 1.106186 2.165609 5.174875 5.185372 4.758336 4.706844 2.972084 2.450746 4.872894 5.668510 2.982304 1.782793 0.000000 5.388504 3.265213 3.619233 2.277294 1.030141 2.705733 2.815797 2.633192 2.111161 3.259538 3.738406 2.118727 2.609774 3.681314 3.463819 3.738168 2.528286 2.442326 2.982577 2.848441 4.251187 3.281273 0.000000 2.422431 6.411947 5.616535 2.743409 4.257048 4.585210 5.100070 4.090564 4.913864 2.183165 1.101867 5.200214 4.990424 5.596536 5.970214 4.722916 4.178560 4.689568 5.959452 3.090941 3.103467 2.500979 3.243016 0.000000 2.476971 7.360334 7.084770 2.772849 5.080838 6.113660 5.179095 4.208551 5.247529 2.200921 1.103814 6.260079 6.397772 5.326744 6.171846 4.549697 4.694165 4.786303 6.326152 2.585503 2.572288 3.100209 4.186521 1.789097 0.000000 1.386567 9.321509 8.843736 4.400982 7.014260 7.366564 6.807560 5.441599 7.288242 3.042109 2.465977 8.148900 8.069848 7.004246 7.594457 5.363822 5.671517 7.079283 8.389833 4.554848 2.700293 3.416348 6.064347 3.371093 2.683829 0.000000 6.167842 3.622234 3.241627 4.063216 2.720031 1.019512 4.305816 3.863402 4.000574 4.451299 5.097021 2.614483 2.111392 5.394599 4.354233 4.749175 2.977092 4.751354 4.492466 4.965637 5.371035 3.786555 2.541482 4.542911 5.927921 7.014130 0.000000 6.460660 4.376387 2.572174 5.277066 3.867538 1.021194 5.887462 5.420135 5.312332 5.443532 5.658307 3.409444 2.080770 6.941923 6.038649 6.335861 4.609075 5.880035 5.762616 6.123147 6.454088 4.759113 3.571520 4.855105 6.519329 7.553324 1.759646 0.000000 C7H15N3O2S 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 0 0 190.15879999999993 AuxInfo=1/0/N:7,8,9,10,11,13,12,6,4,5,3,2,1/CRV:6.3,7.3,11.1,12.1/rA:28SO1O1NNNCCCCCC3C3HHHHHHHHHHHHHHH/rB:;;;;;;s4s7;s5s7;s4;s1s10;s2s5;s3s6s12;s7;s7;s8;s8;s9;s9;s4;s10;s10;s5;s11;s11;s1;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8303739 0.2971968 0.2336592 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= 31193 LenC2= 5691 LenP2D= 18607. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 3.96D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 160 160 160 160 160 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -987.352042030013 -987.045519470114 0.306522559900 -987.551386598120 -0.505867128006 -987.604156765315 -0.052770167195 -987.675609575044 -0.071452809729 -987.686023898492 -0.010414323448 -987.686814142909 -0.000790244418 -987.686998264549 -0.000184121640 -987.687019852145 -0.000021587595 -987.687096711135 -0.000076858990 -987.687096086659 0.000000624476 -987.687096969735 -0.000000883076 -987.687097040787 -0.000000071052 -987.687097097923 -0.000000057136 -987.687097100376 -0.000000002454 -987.687097100640 -0.000000000263 -987.687097100678 -0.000000000039 -987.687097100665 0.000000000013 -987.687097101 18 9.838149506255e+02 -4.094158981367e+03 1.237063800817e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289200. IVT= 105574 IEndB= 105574 NGot= 939524096 MDV= 838648217 LenX= 838648217 LenY= 838619552 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= 14196 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103191916. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 7.14D-15 1.15D-09 XBig12= 1.96D+02 7.13D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 7.14D-15 1.15D-09 XBig12= 1.22D+02 2.62D+00. 84 vectors produced by pass 2 Test12= 7.14D-15 1.15D-09 XBig12= 3.11D-01 6.88D-02. 84 vectors produced by pass 3 Test12= 7.14D-15 1.15D-09 XBig12= 1.57D-04 1.20D-03. 47 vectors produced by pass 4 Test12= 7.14D-15 1.15D-09 XBig12= 1.46D-08 1.23D-05. 4 vectors produced by pass 5 Test12= 7.14D-15 1.15D-09 XBig12= 1.14D-12 1.21D-07. 1 vectors produced by pass 6 Test12= 7.14D-15 1.15D-09 XBig12= 3.24D-16 1.69D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 388 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 120.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 145.085 1.816 127.269 -11.719 -0.825 89.931 243.147 -5.811 201.329 -31.837 3.296 156.686 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1200.100S 2017-04-30T22:10:22.000+02:00 -88.09208 -18.74412 -18.73706 -14.03482 -14.02914 -14.01534 -10.01359 -10.00418 -9.94961 -9.94735 -9.94597 -9.94140 -9.91949 -7.69388 -5.71721 -5.71259 -5.70220 -0.96394 -0.93906 -0.85899 -0.84738 -0.83350 -0.74313 -0.71317 -0.65806 -0.62953 -0.59574 -0.56772 -0.54941 -0.53091 -0.51556 -0.47222 -0.46402 -0.44626 -0.43680 -0.42452 -0.40767 -0.40143 -0.38175 -0.37280 -0.36217 -0.35674 -0.35254 -0.34669 -0.33776 -0.32591 -0.32118 -0.31557 -0.29817 -0.24179 -0.23016 -0.22126 -0.21617 -0.20775 -0.19270 -0.05970 -0.01356 0.00128 0.00357 0.02814 0.04749 0.07250 0.07789 0.08804 0.09396 0.10290 0.10945 0.11680 0.12689 0.13141 0.13437 0.14157 0.15041 0.16072 0.17091 0.18233 0.18782 0.19498 0.20587 0.21205 0.21694 0.23158 0.24629 0.25727 0.26110 0.27230 0.27566 0.29226 0.30519 0.30990 0.31360 0.32514 0.34442 0.35887 0.37447 0.38838 0.39947 0.40862 0.40933 0.42929 0.43501 0.45379 0.46302 0.48004 0.49184 0.49309 0.50347 0.52334 0.54998 0.55460 0.56230 0.61620 0.62202 0.65515 0.69791 0.70430 0.72075 0.74425 0.77106 0.78613 0.79041 0.80177 0.82449 0.83223 0.86435 0.87039 0.87903 0.89800 0.91298 0.93751 0.95553 0.97198 0.99086 1.01432 1.02819 1.03750 1.05221 1.08443 1.09965 1.11151 1.13533 1.13794 1.16353 1.19708 1.22309 1.27590 1.31034 1.43851 1.55173 1.62715 1.69003 5.10391 5.13609 5.13874 7.31650 22.34188 22.47060 22.52123 22.52615 22.57344 22.59838 22.63668 31.41571 31.46220 31.48627 41.52449 41.55657 191.54129 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 27 28 S O O N N N C C C C C C C H H H H H H H H H H H H H H H -0.012099 -0.239334 -0.216172 -0.341903 -0.362761 -0.610045 -0.419815 -0.375300 -0.369687 -0.277745 -0.712197 0.130570 0.121636 0.209068 0.233428 0.212927 0.211696 0.221232 0.265328 0.258787 0.196860 0.227761 0.356504 0.279985 0.252835 0.094796 0.324277 0.339368 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S O O N N N C C C C C C C 0.082697 -0.239334 -0.216172 -0.083116 -0.006257 0.053601 0.022681 0.049323 0.116873 0.146877 -0.179378 0.130570 0.121636 0.00000 -2.72663375e+00 1.91501081e+00 1.00787195e+00 1.45085230e+02 1.81647224e+00 1.27269454e+02 -1.17190609e+01 -8.25371598e-01 8.99309798e+01 -14.2335 -10.9247 -7.4928 -0.0027 -0.0026 0.0017 16.1545 22.5537 39.3483 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 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|A|A|A|A|A|A 15.8595 22.1478 38.6660 45.9329 61.9407 73.5330 100.6790 142.1731 169.4146 187.8898 203.3354 213.9319 256.4191 287.8641 334.0263 353.3054 368.4471 424.3291 515.5200 562.3457 586.9405 619.1683 679.8900 684.8114 714.0203 744.7459 747.5835 768.0689 815.5822 830.1133 838.0267 879.0748 961.0459 978.0397 1030.2431 1050.7692 1056.6879 1068.5065 1097.1064 1104.0003 1132.7188 1162.9285 1187.9171 1217.1163 1237.4766 1260.2634 1264.8336 1279.2495 1311.7926 1324.2240 1345.2529 1357.6243 1379.8033 1441.4416 1449.3314 1462.2816 1467.3932 1479.4663 1480.4847 1494.0508 1587.2351 1619.3575 1648.2677 2430.2567 2886.7509 2898.8902 2983.5262 2991.5554 2998.7173 3025.1067 3034.6524 3051.7542 3080.7696 3109.1671 3413.3171 3420.7516 3499.8121 3656.7482 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