Gaussian 09 GINC-KIMIK2123 CBGUSER 000037020 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 229.5755999999999 0 1 AuxInfo=1/0/N:12,13,14,15,8,7,9,16,10,11,6,1,5,3,4,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:26ClOO1O1NCCCC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s2;s6;s7;s6;s2s3s8;s4s5s6;s9;s9;s12;s13;s1s14s15;s7;s7;s8;s8;s12;s13;s14;s15;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24769.inp" -scrdir="/scratch/" chk=000037020.chk nprocshared=8 mem=31GB #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 000037020 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 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 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 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 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 R27 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 12 12 13 13 14 14 15 15 16 6 10 10 11 11 25 26 7 9 11 8 17 18 10 19 20 12 13 14 21 15 22 16 23 16 24 1.7209 1.4385 1.367 1.2212 1.2286 1.3748 1.0148 1.0131 1.5237 1.5169 1.5058 1.5127 1.0945 1.0987 1.4966 1.0936 1.0924 1.3966 1.3966 1.3949 1.086 1.3948 1.0864 1.3948 1.0869 1.395 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 11 11 25 2 2 2 7 7 9 6 6 6 8 8 17 7 7 7 10 10 19 6 6 12 2 2 3 4 4 5 9 9 14 9 9 15 12 12 16 13 13 16 1 1 14 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 10 25 26 26 7 9 11 9 11 11 8 17 18 17 18 18 10 19 20 19 20 20 12 13 13 3 8 8 5 6 6 14 21 21 15 22 22 16 23 23 16 24 24 14 15 15 110.8142 120.2983 123.8287 115.7897 103.6398 112.1103 105.3473 113.9916 111.6857 109.627 103.6299 115.152 110.8192 111.722 107.956 107.3832 102.2979 111.8371 111.5274 109.1171 111.114 110.6597 120.1315 120.1122 119.7563 124.6255 109.8137 125.5365 124.1107 122.0943 113.7886 120.1262 121.7799 118.093 120.1179 121.2691 118.6105 119.9966 119.2126 120.7908 120.0049 119.2094 120.7856 120.0055 119.9964 119.9981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D61 D62 D63 D64 D65 D66 D67 D68 D69 10 10 10 6 6 25 25 26 26 2 2 2 9 9 9 11 11 11 2 2 7 7 11 11 2 2 7 7 9 9 6 6 6 17 17 17 18 18 18 7 7 19 19 20 20 6 6 13 13 6 6 12 12 9 9 21 21 9 9 22 22 12 12 23 23 13 13 24 24 2 2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 6 6 6 10 10 11 11 11 11 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 7 9 11 3 8 4 6 4 6 8 17 18 8 17 18 8 17 18 12 13 12 13 12 13 4 5 4 5 4 5 10 19 20 10 19 20 10 19 20 2 3 2 3 2 3 14 21 14 21 15 22 15 22 16 23 16 23 16 24 16 24 1 15 1 15 1 14 1 14 20.3658 143.7465 -97.0793 176.544 -1.7431 0.0355 179.1249 176.5742 -4.3364 -30.3861 -152.701 85.1818 -152.5225 85.1626 -36.9547 82.5429 -39.772 -161.8892 -153.3784 26.5819 -36.0289 143.9314 89.9947 -90.0451 -1.6954 179.1945 -113.5532 67.3367 119.1191 -59.991 28.8318 -87.813 147.6691 153.3986 36.7538 -87.7641 -88.7506 154.6046 30.0867 -17.6841 164.048 100.9025 -77.3654 -136.8127 44.9194 179.9733 0.3108 0.0129 -179.6496 -179.9729 0.6052 -0.0125 -179.4344 -0.0067 -179.9169 179.6681 -0.2421 0.0058 -179.8918 179.443 -0.4546 -179.9325 0.0 -0.0237 179.9087 179.9329 0.0004 -0.1711 179.8964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 152 156 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= 7260 NPrTT= 36950 LenC2= 6582 LenP2D= 22316. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 6.44D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00222 0.00480 0.00574 0.01077 0.01548 0.01956 0.02081 0.02107 0.02151 0.02154 0.02156 0.02157 0.02159 0.02225 0.02250 0.02613 0.03675 0.03774 0.04682 0.05327 0.05783 0.06214 0.06927 0.07079 0.08554 0.08990 0.10555 0.10706 0.14813 0.14983 0.15922 0.16002 0.16013 0.16092 0.16292 0.18958 0.21446 0.22036 0.23317 0.23886 0.24738 0.25015 0.25706 0.26939 0.27414 0.29012 0.29815 0.31509 0.31971 0.32933 0.33911 0.34409 0.34515 0.34600 0.35156 0.35187 0.35284 0.35353 0.36522 0.39110 0.42464 0.42764 0.45165 0.45536 0.45694 0.46306 0.46445 0.46836 0.47874 0.51492 0.83923 0.95924 RFO step: Lambda=-2.39789345D-07. 1 2 0.00069107 0.00000036 0.00000053 0.00000045 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 D61 D62 D63 D64 D65 D66 D67 D68 D69 3.44723 2.83200 2.70629 2.33638 2.39335 2.59355 1.92647 1.92941 2.94788 2.88887 2.95316 2.91363 2.07962 2.08383 2.88983 2.09126 2.08052 2.68092 2.67492 2.66704 2.06988 2.67037 2.06579 2.66172 2.06673 2.65891 2.06689 1.91939 2.07898 2.09835 2.10586 1.82166 1.90410 1.89106 1.98591 1.93047 1.92570 1.80789 1.92163 1.90575 1.98733 1.93360 1.90478 1.82748 1.95693 1.99748 1.88365 1.91935 1.87606 2.08454 2.11154 2.08664 2.11028 1.89832 2.27448 2.17071 2.10783 2.00442 2.10229 2.09166 2.08910 2.10220 2.08757 2.09341 2.07441 2.10526 2.10351 2.07495 2.10569 2.10254 2.07848 2.07883 2.12587 0.34873 2.47730 -1.70886 3.07790 -0.04980 0.02792 -3.09063 -3.11566 0.04897 -0.50035 -2.63173 1.56053 -2.57412 1.57769 -0.51324 1.53002 -0.60136 -2.69229 3.02983 -0.14497 -1.22733 1.88106 0.95427 -2.22053 2.79711 -0.36662 0.81028 -2.35345 -1.40259 1.71687 0.47075 -1.56703 2.57348 2.55770 0.51992 -1.62275 -1.57070 2.67471 0.53204 -0.27387 2.88336 1.81377 -1.31219 -2.42779 0.72944 3.10483 -0.05394 -0.00403 3.12038 -3.10426 0.04095 0.00409 -3.13389 0.00066 3.13889 -3.12377 0.01445 -0.00078 -3.14144 3.13719 -0.00347 -3.14116 0.00275 0.00380 -3.13548 3.14121 -0.00270 -0.00131 3.13797 0.00003 0.00001 -0.00002 0.00007 -0.00023 -0.00002 0.00001 0.00000 -0.00005 0.00004 0.00010 0.00008 0.00001 0.00002 -0.00003 0.00000 0.00001 0.00001 0.00002 0.00000 0.00002 0.00005 -0.00002 0.00003 0.00001 -0.00002 0.00000 0.00003 0.00003 0.00000 -0.00003 -0.00001 0.00004 -0.00001 0.00001 0.00000 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00005 0.00008 -0.00003 0.00000 -0.00001 0.00002 0.00008 -0.00002 -0.00007 0.00002 -0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00002 0.00003 -0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00007 -0.00002 -0.00005 -0.00022 0.00012 -0.00001 0.00000 -0.00010 0.00005 0.00019 0.00016 0.00003 0.00003 -0.00017 -0.00001 -0.00007 0.00004 -0.00008 0.00002 -0.00002 0.00008 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00009 0.00022 0.00017 -0.00038 0.00005 0.00008 0.00019 -0.00005 -0.00017 -0.00008 0.00007 0.00022 0.00021 0.00007 -0.00018 -0.00036 0.00003 0.00005 -0.00028 -0.00002 0.00014 0.00009 0.00001 -0.00001 0.00001 0.00008 0.00001 -0.00010 -0.00008 -0.00005 0.00012 -0.00001 0.00004 -0.00003 0.00000 0.00013 -0.00013 0.00002 -0.00001 0.00000 0.00001 -0.00005 0.00004 0.00000 0.00002 -0.00002 -0.00067 -0.00066 -0.00059 0.00029 0.00057 0.00004 0.00038 -0.00031 0.00003 0.00054 0.00030 0.00047 0.00043 0.00019 0.00036 0.00071 0.00047 0.00064 -0.00058 -0.00034 -0.00050 -0.00025 -0.00082 -0.00057 0.00071 0.00038 0.00063 0.00030 0.00088 0.00055 -0.00019 -0.00021 -0.00016 0.00016 0.00014 0.00019 -0.00039 -0.00041 -0.00036 -0.00020 0.00011 -0.00014 0.00018 0.00004 0.00036 0.00010 -0.00018 -0.00014 -0.00042 -0.00012 -0.00010 0.00013 0.00016 0.00004 0.00011 0.00032 0.00039 -0.00001 0.00011 -0.00004 0.00008 0.00003 0.00008 -0.00004 0.00001 -0.00004 -0.00010 -0.00016 -0.00021 0.00015 -0.00003 -0.00003 0.00007 -0.00018 -0.00012 0.00004 -0.00001 -0.00018 0.00005 0.00030 0.00016 0.00001 0.00003 -0.00006 -0.00003 0.00006 0.00002 0.00002 -0.00005 0.00004 0.00009 -0.00004 0.00007 0.00002 -0.00009 0.00002 0.00015 0.00013 -0.00013 0.00000 0.00010 0.00021 -0.00032 0.00020 -0.00009 -0.00010 0.00024 -0.00020 0.00016 -0.00018 0.00015 -0.00014 0.00004 -0.00004 -0.00007 0.00002 0.00005 0.00001 -0.00020 0.00031 -0.00012 -0.00010 0.00003 0.00007 0.00032 -0.00001 -0.00031 0.00007 -0.00004 -0.00002 0.00007 0.00007 -0.00014 0.00002 0.00004 -0.00005 -0.00002 -0.00005 0.00007 -0.00005 0.00008 -0.00003 -0.00074 -0.00034 -0.00053 0.00056 0.00023 -0.00020 -0.00006 -0.00037 -0.00022 0.00095 0.00113 0.00132 0.00053 0.00071 0.00091 0.00059 0.00077 0.00096 0.00049 0.00012 0.00087 0.00050 0.00081 0.00045 -0.00020 -0.00034 -0.00009 -0.00023 -0.00021 -0.00035 -0.00080 -0.00082 -0.00075 -0.00099 -0.00101 -0.00094 -0.00119 -0.00121 -0.00114 0.00041 0.00004 0.00039 0.00002 0.00043 0.00007 -0.00019 0.00002 0.00016 0.00037 0.00023 0.00014 -0.00014 -0.00022 -0.00008 -0.00003 -0.00029 -0.00024 0.00002 -0.00004 0.00011 0.00005 0.00002 -0.00004 -0.00002 -0.00008 0.00000 0.00006 0.00006 0.00013 0.00007 0.00004 -0.00005 0.00003 -0.00040 0.00000 0.00003 -0.00001 -0.00027 0.00010 0.00049 0.00031 0.00004 0.00006 -0.00023 -0.00003 -0.00001 0.00006 -0.00005 -0.00003 0.00002 0.00018 -0.00004 0.00007 0.00001 -0.00009 0.00000 0.00025 0.00035 0.00003 -0.00039 0.00015 0.00029 -0.00013 0.00015 -0.00026 -0.00018 0.00031 0.00002 0.00037 -0.00011 -0.00002 -0.00049 0.00007 0.00001 -0.00035 0.00000 0.00019 0.00010 -0.00020 0.00030 -0.00010 -0.00002 0.00004 -0.00002 0.00025 -0.00006 -0.00019 0.00006 0.00000 -0.00006 0.00007 0.00020 -0.00027 0.00003 0.00002 -0.00006 -0.00001 -0.00010 0.00011 -0.00005 0.00010 -0.00005 -0.00141 -0.00100 -0.00113 0.00085 0.00080 -0.00016 0.00033 -0.00068 -0.00019 0.00149 0.00142 0.00179 0.00096 0.00090 0.00126 0.00130 0.00123 0.00160 -0.00009 -0.00021 0.00037 0.00025 -0.00001 -0.00012 0.00051 0.00004 0.00054 0.00007 0.00067 0.00021 -0.00099 -0.00103 -0.00091 -0.00083 -0.00087 -0.00075 -0.00158 -0.00163 -0.00150 0.00020 0.00015 0.00025 0.00020 0.00047 0.00042 -0.00009 -0.00016 0.00002 -0.00005 0.00011 0.00005 -0.00001 -0.00007 -0.00004 0.00007 0.00003 0.00014 0.00001 0.00007 0.00008 0.00013 0.00006 0.00005 -0.00006 -0.00007 -0.00004 -0.00003 -0.00010 -0.00009 3.44730 2.83204 2.70624 2.33641 2.39295 2.59355 1.92650 1.92939 2.94761 2.88897 2.95365 2.91394 2.07966 2.08389 2.88961 2.09122 2.08052 2.68097 2.67486 2.66701 2.06990 2.67055 2.06575 2.66179 2.06674 2.65882 2.06689 1.91963 2.07933 2.09838 2.10547 1.82181 1.90439 1.89093 1.98606 1.93021 1.92552 1.80820 1.92165 1.90612 1.98722 1.93358 1.90428 1.82755 1.95694 1.99714 1.88364 1.91953 1.87616 2.08434 2.11184 2.08653 2.11026 1.89837 2.27445 2.17095 2.10776 2.00423 2.10235 2.09166 2.08905 2.10227 2.08777 2.09313 2.07444 2.10529 2.10345 2.07494 2.10559 2.10265 2.07843 2.07894 2.12582 0.34733 2.47630 -1.70999 3.07875 -0.04900 0.02776 -3.09030 -3.11634 0.04878 -0.49887 -2.63030 1.56232 -2.57316 1.57859 -0.51197 1.53131 -0.60012 -2.69068 3.02974 -0.14518 -1.22696 1.88131 0.95427 -2.22065 2.79761 -0.36658 0.81081 -2.35338 -1.40192 1.71708 0.46976 -1.56807 2.57257 2.55687 0.51905 -1.62350 -1.57228 2.67309 0.53054 -0.27367 2.88351 1.81402 -1.31199 -2.42731 0.72986 3.10475 -0.05410 -0.00401 3.12033 -3.10415 0.04100 0.00408 -3.13396 0.00063 3.13896 -3.12374 0.01460 -0.00076 -3.14137 3.13727 -0.00334 -3.14110 0.00279 0.00374 -3.13555 3.14117 -0.00273 -0.00140 3.13788 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000228 0.000030 0.002792 0.000691 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.567626e-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 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 12 12 13 13 14 14 15 15 16 6 10 10 11 11 25 26 7 9 11 8 17 18 10 19 20 12 13 14 21 15 22 16 23 16 24 1.8242 1.4986 1.4321 1.2364 1.2665 1.3724 1.0194 1.021 1.56 1.5287 1.5627 1.5418 1.1005 1.1027 1.5292 1.1066 1.101 1.4187 1.4155 1.4113 1.0953 1.4131 1.0932 1.4085 1.0937 1.407 1.0938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 6 11 11 25 2 2 2 7 7 9 6 6 6 8 8 17 7 7 7 10 10 19 6 6 12 2 2 3 4 4 5 9 9 14 9 9 15 12 12 16 13 13 16 1 1 14 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 10 25 26 26 7 9 11 9 11 11 8 17 18 17 18 18 10 19 20 19 20 20 12 13 13 3 8 8 5 6 6 14 21 21 15 22 22 16 23 23 16 24 24 14 15 15 109.9728 119.1166 120.2266 120.6567 104.3734 109.0971 108.3497 113.7843 110.6076 110.3344 103.5843 110.1014 109.1916 113.8659 110.7871 109.1356 104.7068 112.1241 114.4474 107.9249 109.9705 107.4904 119.4351 120.9824 119.5554 120.9102 108.766 130.3179 124.3723 120.7695 114.8449 120.4525 119.8433 119.6969 120.4474 119.609 119.9433 118.8549 120.6226 120.5222 118.8859 120.6473 120.4668 119.0881 119.1085 121.8033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D60 D61 D62 D63 D64 D65 D66 D67 D68 10 10 10 6 6 25 25 26 26 2 2 2 9 9 9 11 11 11 2 2 7 7 11 11 2 2 7 7 9 9 6 6 6 17 17 17 18 18 18 7 7 19 19 20 20 6 6 13 13 6 6 12 12 9 9 21 21 9 9 22 22 12 12 23 23 13 13 24 2 2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 6 6 6 10 10 11 11 11 11 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 7 9 11 3 8 4 6 4 6 8 17 18 8 17 18 8 17 18 12 13 12 13 12 13 4 5 4 5 4 5 10 19 20 10 19 20 10 19 20 2 3 2 3 2 3 14 21 14 21 15 22 15 22 16 23 16 23 16 24 16 24 1 15 1 15 1 14 1 19.9809 141.9389 -97.9107 176.3506 -2.8534 1.5998 -177.0798 -178.5143 2.806 -28.6681 -150.7868 89.4118 -147.4861 90.3953 -29.4062 87.6635 -34.4551 -154.2566 173.5967 -8.3059 -70.3206 107.7768 54.6759 -127.2267 160.2625 -21.0058 46.4253 -134.843 -80.3625 98.3692 26.9718 -89.7843 147.4497 146.5453 29.7892 -92.9768 -89.9943 153.2497 30.4837 -15.6917 165.2041 103.9211 -75.1831 -139.1019 41.7939 177.8938 -3.0906 -0.2311 178.7845 -177.8609 2.346 0.2342 -179.5589 0.0381 179.845 -178.979 0.828 -0.0445 -179.9912 179.7479 -0.1988 -179.9752 0.1575 0.2177 -179.6497 179.9783 -0.1544 -0.0749 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 229.5755999999999 AuxInfo=1/0/N:12,13,14,15,8,7,9,16,10,11,6,1,5,3,4,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:26ClOO1O1NCCCC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s2;s6;s7;s6;s2s3s8;s4s5s6;s9;s9;s12;s13;s1s14s15;s7;s7;s8;s8;s12;s13;s14;s15;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.705799 0.000000 8.783438 2.292827 0.000000 7.525265 2.563072 3.989121 0.000000 6.589309 3.599398 5.410666 2.300878 0.000000 6.031086 1.438475 3.482884 2.396429 2.414076 0.000000 6.794444 2.329093 3.519885 3.416592 3.016119 1.523719 0.000000 8.102830 2.344246 2.419808 3.521854 3.908766 2.386665 1.512669 0.000000 4.514140 2.452137 4.651925 3.419230 2.903550 1.516947 2.549998 3.732521 0.000000 7.870819 1.367022 1.221158 3.199435 4.290251 2.309860 2.343573 1.496594 3.567947 0.000000 6.689775 2.341649 4.154878 1.228593 1.374820 1.505827 2.506971 3.085792 2.470463 3.097438 0.000000 4.000049 3.705065 5.766984 4.432843 3.164689 2.525556 2.954466 4.404041 1.396561 4.621255 3.299903 0.000000 4.000024 2.822820 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41.57893 217.76512 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 1 Cl 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74381 1.22405 0.97437 1.00988 1.08847 0.92243 1.78332 1.80236 1.80328 0.22823 0.22736 0.22701 0.68379 0.91850 0.93337 0.52271 0.94925 0.95074 1.13232 0.85926 0.94654 0.91305 1.07974 1.14476 1.22735 0.22185 0.30793 0.37902 1.13250 0.85917 0.97952 0.83282 1.11771 1.05322 1.22014 0.30812 0.28529 0.38838 1.13248 0.85918 0.97553 0.83887 1.03264 1.31917 1.04463 0.30237 0.43386 0.25053 1.15910 0.83129 0.82503 0.71931 1.12333 0.98096 1.05146 0.40935 0.20802 0.30003 1.17430 0.81373 0.74249 0.54340 0.89528 0.81039 0.87863 -0.00448 0.04270 -0.01218 1.17420 0.81415 0.72324 0.63837 0.88359 0.94419 0.87789 0.08392 0.28112 0.11333 1.17415 0.81417 0.72778 0.63474 0.89913 0.92370 0.90851 0.10652 0.19995 0.18744 1.17432 0.81383 0.75278 0.39140 0.88708 0.83650 0.89638 -0.16620 0.08584 -0.13153 1.17454 0.81395 0.80376 0.21965 0.79749 0.82802 0.85387 0.10612 0.09490 0.14546 1.17446 0.81396 0.79240 0.19131 0.78949 0.89120 0.83927 0.11795 0.13317 0.08744 1.17431 0.81400 0.74986 0.53264 0.92829 0.82761 0.89162 0.01688 0.24704 0.17543 1.17434 0.81397 0.75334 0.55368 0.93208 0.80810 0.89453 0.07152 0.18950 0.19405 1.17433 0.81402 0.75027 0.52083 0.93189 0.81789 0.88767 0.07353 0.16141 0.11037 1.17435 0.81403 0.75325 0.51351 0.92500 0.81923 0.88847 -0.01636 0.19807 0.11672 1.17436 0.81398 0.75326 0.61861 0.80222 0.87027 0.93126 -0.06511 0.18574 0.09505 0.51708 0.24697 0.51424 0.22258 0.51039 0.21453 0.51153 0.21654 0.52278 0.25359 0.51331 0.19936 0.51603 0.22805 0.51492 0.22411 0.48983 0.17031 0.49620 0.18486 -2.9198 4.4256 -5.3305 7.5184 -118.6909 -95.0151 -96.2623 7.7397 -12.1255 -5.0096 -15.3682 8.3077 7.0605 7.7397 -12.1255 -5.0096 85.1571 56.6717 -3.1793 14.2572 35.1316 -30.1503 20.1453 -6.1125 -3.5292 11.5867 -4830.9239 -700.4565 -568.9263 49.8241 -47.7510 -0.2651 24.9584 -5.8008 -11.7743 -984.9250 -826.3969 -226.2268 -12.4094 -15.6444 -40.3688 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 0 229.5755999999999 AuxInfo=1/0/N:12,13,14,15,8,7,9,16,10,11,6,1,5,3,4,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:26ClOO1O1NCCCC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s2;s6;s7;s6;s2s3s8;s4s5s6;s9;s9;s12;s13;s1s14s15;s7;s7;s8;s8;s12;s13;s14;s15;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.818508 0.000000 8.874867 2.323489 0.000000 7.173512 3.649259 5.372784 0.000000 7.484418 2.661784 4.271832 2.334596 0.000000 6.162345 1.498628 3.569730 2.464001 2.475502 0.000000 6.906574 2.416609 3.637702 2.956646 3.670900 1.559952 0.000000 8.205620 2.408021 2.512726 3.792082 3.907906 2.437318 1.541827 0.000000 4.634315 2.466164 4.690203 3.199178 3.355269 1.528723 2.587266 3.766079 0.000000 8.006719 1.432106 1.236359 4.259607 3.501394 2.400622 2.431658 1.529234 3.626322 0.000000 6.880978 2.482466 4.333670 1.266507 1.372449 1.562745 2.567425 3.212222 2.537621 3.272705 0.000000 4.107250 3.793090 5.995213 3.161761 4.047683 2.545835 3.244623 4.675028 1.418680 4.856718 3.040944 0.000000 4.108280 2.761690 4.790956 4.532865 4.158403 2.562910 3.591666 4.504857 1.415505 3.977365 3.689723 2.448961 0.000000 2.794617 4.918337 7.123188 4.473070 5.243416 3.849016 4.526716 5.960371 2.456438 6.050162 4.379109 1.411336 2.832242 0.000000 2.793682 4.172336 6.140604 5.533289 5.330860 3.861435 4.783777 5.828492 2.455149 5.367908 4.855269 2.831425 1.413101 2.460195 0.000000 1.824194 5.045788 7.162075 5.486634 5.767900 4.338254 5.141493 6.425545 2.810121 6.239003 5.110462 2.427857 2.428488 1.408521 1.407036 0.000000 7.205285 3.336375 4.559649 2.508354 3.899303 2.196480 1.100486 2.227399 3.093756 3.365512 2.627897 3.307053 4.318802 4.614718 5.390451 5.488442 0.000000 6.434972 2.902688 4.038773 3.848115 4.576052 2.186408 1.102717 2.190891 2.636199 2.939268 3.475873 3.230893 3.390273 4.290829 4.413470 4.766726 1.795176 0.000000 8.986000 3.010937 2.935540 3.593663 3.768819 2.957039 2.210676 1.106645 4.427478 2.145906 3.190685 5.214643 5.315084 6.579672 6.661252 7.180173 2.459989 3.086035 0.000000 8.731808 3.260118 2.796975 4.787651 5.002955 3.384316 2.234815 1.100965 4.539469 2.168116 4.289481 5.415107 5.143036 6.614706 6.394062 7.015832 2.844115 2.448046 1.780208 0.000000 4.967872 4.184656 6.291241 2.506404 3.993124 2.742338 3.177614 4.639179 2.181507 5.088009 2.821897 1.095334 3.441521 2.173321 3.926650 3.422110 2.877045 3.364684 4.988300 5.407523 0.000000 4.969404 2.345743 4.061713 4.999619 4.194000 2.766495 3.774385 4.322616 2.174338 3.473674 3.964050 3.438481 1.093171 3.925397 2.175774 3.422047 4.679881 3.621543 5.167267 4.904377 4.343174 0.000000 2.924414 5.909254 8.113325 4.915167 5.980682 4.726391 5.271365 6.766604 3.450475 6.999087 5.066588 2.181848 3.925874 1.093665 3.448218 2.178242 5.166553 5.043906 7.313938 7.404459 2.511127 5.019028 0.000000 2.922463 4.789687 6.542233 6.550651 6.116885 4.744527 5.657964 6.560268 3.449083 5.935013 5.783390 3.925142 2.183774 3.448152 1.093751 2.176386 6.356330 5.226792 7.443254 7.053164 5.020348 2.516301 4.346722 0.000000 8.107431 3.669017 5.103982 2.588298 1.019445 3.420982 4.518520 4.727744 4.220785 4.409934 2.069901 4.709274 5.057101 5.851728 6.137471 6.460534 4.575466 5.472291 4.408442 5.821000 4.513498 5.142881 6.475228 6.928169 0.000000 7.495049 2.213059 3.686532 3.237660 1.020998 2.599484 3.885523 3.917516 3.426160 3.119730 2.082524 4.395054 3.902222 5.508132 5.122830 5.792675 4.366101 4.686433 3.928386 4.957546 4.566487 3.692447 6.364069 5.768729 1.772893 0.000000 0.9483465 0.2469659 0.2225821 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= 184 184 184 184 184 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 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= 7260 NPrTT= 36950 LenC2= 6554 LenP2D= 22079. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 7.50D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 182 182 182 182 182 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1164.32237949674 -1164.17738871429 0.144990782457 -1164.53739467436 -0.360005960072 -1164.57412648559 -0.036731811233 -1164.67717626065 -0.103049775056 -1164.68461927450 -0.007443013857 -1164.68528594278 -0.000666668272 -1164.68541891069 -0.000132967912 -1164.68543962015 -0.000020709457 -1164.68544177676 -0.000002156612 -1164.68550050282 -0.000058726064 -1164.68550063637 -0.000000133552 -1164.68550059847 0.000000037908 -1164.68550075262 -0.000000154159 -1164.68550077589 -0.000000023261 -1164.68550077648 -0.000000000591 -1164.68550077652 -0.000000000042 -1164.68550077655 -0.000000000031 -1164.68550077652 0.000000000027 -1164.68550078 19 1.161307302631e+03 -5.114455626735e+03 1.600757241934e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161327067. IVT= 127266 IEndB= 127266 NGot= 4160749568 MDV= 4002798042 LenX= 4002798042 LenY= 4002762257 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.14874651e+00 1.74117168e+00 -2.09718692e+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 17 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.044799040 -0.005763898 0.001068418 -0.021151434 -0.023076481 0.025072865 0.014440247 -0.024218825 0.016314315 0.026967914 0.005976755 0.035239900 0.000583842 0.014667541 -0.004233298 -0.018654359 -0.001743953 -0.012091217 -0.001932420 0.005707533 -0.026522617 -0.000775174 0.006077389 -0.012041716 0.017540878 -0.006305544 0.000387481 0.021524985 0.001257671 -0.010015691 -0.016807342 0.022249284 -0.014778583 -0.003464914 0.001952018 -0.003592403 0.001085928 -0.003010194 0.008696816 -0.004761465 0.006735981 -0.010174696 -0.002906258 -0.005873475 0.009144331 0.028040509 0.003249786 -0.000437983 -0.002992932 0.005277287 -0.000270217 -0.006234780 -0.001637946 0.000096154 0.007472058 0.002764550 0.000273718 0.007427827 -0.001612595 -0.001205911 0.003518654 0.001901228 -0.006360929 0.005734090 -0.001680918 0.001321484 -0.004780200 0.001225950 -0.003001441 -0.003808447 -0.002434137 0.003054631 0.003235447 0.001848772 0.005676916 -0.004503614 -0.003533777 -0.001620327 0.044799040 0.012365748 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1164.72004658476 -1164.72010485312 -0.000058268355 -1164.72010346022 0.000001392900 -1164.72010529298 -0.000001832764 -1164.72010531935 -0.000000026369 -1164.72010534157 -0.000000022221 -1164.72010534266 -0.000000001090 -1164.72010534272 -0.000000000060 -1164.72010534275 -0.000000000029 -1164.72010534277 -0.000000000016 -1164.72010534 10 1.160116205649e+03 -5.063571054967e+03 1.576248516544e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161327067. IVT= 127266 IEndB= 127266 NGot= 4160749568 MDV= 4002798042 LenX= 4002798042 LenY= 4002762257 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V -100.707642 -18.827239 -18.783225 -18.758178 -14.042497 -10.050090 -10.027921 -10.006083 -9.975887 -9.941558 -9.940690 -9.932284 -9.929869 -9.929812 -9.927075 -9.926398 -9.186660 -7.012405 -6.998729 -6.998336 -1.027186 -0.973734 -0.960057 -0.850357 -0.819125 -0.778861 -0.754197 -0.718522 -0.699516 -0.657862 -0.604407 -0.580636 -0.562937 -0.545725 -0.524621 -0.515681 -0.489508 -0.477706 -0.444622 -0.429486 -0.426649 -0.420263 -0.405932 -0.399155 -0.391674 -0.385835 -0.377587 -0.372342 -0.360135 -0.354641 -0.336882 -0.332656 -0.325362 -0.321290 -0.294496 -0.290239 -0.273382 -0.253303 -0.247761 -0.246797 -0.234234 -0.219514 -0.068835 -0.063119 -0.060020 -0.043120 -0.019118 0.024381 0.056953 0.073067 0.074119 0.084608 0.095651 0.102341 0.104813 0.114382 0.119667 0.136997 0.144689 0.153285 0.159526 0.173179 0.181634 0.182174 0.194802 0.205338 0.210651 0.230140 0.243806 0.251223 0.259915 0.265165 0.273492 0.277420 0.290596 0.294247 0.298052 0.304213 0.328651 0.335280 0.340930 0.345141 0.350057 0.367222 0.377262 0.380271 0.387509 0.399583 0.400192 0.411827 0.418142 0.433400 0.442056 0.444495 0.455781 0.466367 0.476800 0.487878 0.500065 0.506774 0.520681 0.538232 0.549938 0.570358 0.573887 0.602886 0.622146 0.630299 0.669593 0.680034 0.687567 0.695689 0.724800 0.738445 0.767663 0.778801 0.781639 0.802322 0.812087 0.817081 0.853264 0.867065 0.882919 0.892339 0.907239 0.912850 0.957058 0.975939 0.977046 1.003615 1.025819 1.053850 1.060832 1.072945 1.101897 1.125969 1.146885 1.187800 1.190057 1.208397 1.240642 1.344364 1.369458 1.409399 1.475303 1.634987 1.711861 1.776890 5.870609 5.901932 5.905861 8.800356 22.263486 22.395190 22.457507 22.520803 22.541951 22.556645 22.601321 22.634224 22.662875 22.684983 22.764081 31.437371 41.500084 41.539772 41.555185 217.701674 137.016893 29.115387 29.116716 29.117396 22.045482 15.957214 15.956969 15.957871 15.956580 15.954128 15.955578 15.956195 15.954438 15.954896 15.954545 15.954362 21.398081 20.479084 20.497489 20.497589 2.448248 2.518485 2.716322 2.151881 1.819581 2.164121 1.697016 1.880019 1.620543 1.978921 1.515853 1.532732 1.713239 1.805348 1.642260 1.400757 1.281565 1.342502 1.439350 1.562935 1.489882 1.816822 1.519235 1.314806 1.386511 1.693552 1.943092 1.998691 1.661701 1.268784 1.773376 1.541792 1.541657 1.831991 1.812442 2.361301 2.379071 1.880338 1.786684 1.911354 1.996122 2.120327 2.182550 1.784726 1.411180 2.044773 2.667172 2.189048 1.701250 1.708181 1.386524 1.543367 1.377039 1.358909 1.744515 1.494109 1.469386 1.252032 1.364459 1.708913 1.372898 1.348870 1.399877 1.564449 1.253456 1.176976 1.467690 1.384414 1.575915 1.955146 1.537576 2.025689 1.476536 1.852068 1.505227 1.503749 1.588838 1.477074 1.380280 1.815710 1.894026 1.921475 1.968206 1.978753 2.153584 1.856409 1.767041 1.665503 2.085251 2.321807 2.174703 2.220835 1.911150 2.303527 2.127993 2.179137 1.997028 2.870138 2.209736 2.715885 2.001181 2.418196 2.219965 2.108550 2.104229 3.367868 2.781469 2.218787 2.246042 2.429939 2.995811 2.336085 2.559628 2.688637 2.660209 2.845439 2.841482 2.677569 2.735160 2.787520 2.731140 2.705900 2.779237 2.839736 2.901904 2.982414 3.036656 3.093687 3.078470 3.056526 2.900079 2.941397 2.923359 3.048310 3.055447 2.981859 2.998003 2.922266 2.947500 2.666167 2.802339 2.851447 2.931299 3.426818 3.132870 5.043494 5.204577 5.483339 16.519142 16.515220 16.580544 34.858941 57.409381 57.404204 57.403356 57.403047 57.406305 57.407392 57.405061 57.380565 57.393288 57.397429 57.383467 80.073477 105.847210 105.842006 105.840796 561.917049 1.160116205649D+03 PT3907.900S Thu May 4 17:08:37 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl O O O N C C C C C C C C C C C H H H H H H H H H H 0.007091 -0.211813 -0.176871 -0.189261 -0.607874 0.115746 -0.534017 -0.576080 0.459609 0.162236 0.169345 -0.357682 -0.385110 -0.242210 -0.186269 -0.179642 0.235950 0.263189 0.275083 0.271929 0.223637 0.287336 0.255918 0.260969 0.339857 0.318936 0.00000 -10.05009 -10.02792 -10.00608 -9.97589 -9.94156 -9.94069 -9.93228 -9.92987 -9.92981 -9.92708 -9.92640 -9.18666 -7.01240 -6.99873 -6.99834 -1.02719 -0.97373 -0.96006 -0.85036 -0.81912 -0.77886 -0.75420 -0.71852 -0.69952 -0.65786 -0.60441 -0.58064 -0.56294 -0.54572 -0.52462 -0.51568 -0.48951 -0.47771 -0.44462 -0.42949 -0.42665 -0.42026 -0.40593 -0.39916 -0.39167 -0.38584 -0.37759 -0.37234 -0.36014 -0.35464 -0.33688 -0.33266 -0.32536 -0.32129 -0.29450 -0.29024 -0.27338 -0.25330 -0.24776 -0.24680 -0.23423 -0.21951 -0.06883 -0.06312 -0.06002 -0.04312 -0.01912 0.02438 0.05695 0.07307 0.07412 0.08461 0.09565 0.10234 0.10481 0.11438 0.11967 0.13700 0.14469 0.15328 0.15953 0.17318 0.18163 0.18217 0.19480 0.20534 0.21065 0.23014 0.24381 0.25122 0.25991 0.26516 0.27349 0.27742 0.29060 0.29425 0.29805 0.30421 0.32865 0.33528 0.34093 0.34514 0.35006 0.36722 0.37726 0.38027 0.38751 0.39958 0.40019 0.41183 0.41814 0.43340 0.44206 0.44450 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1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 1 Cl 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74383 1.22402 0.97459 1.01040 1.08800 0.92815 1.78258 1.80201 1.80294 0.22887 0.22765 0.22753 0.66664 0.91088 0.92326 0.57836 0.95962 0.97460 1.13244 0.85920 0.94826 0.93546 1.06643 1.18211 1.15129 0.26061 0.39905 0.36731 1.13255 0.85912 0.98307 0.84099 1.15157 1.02379 1.19789 0.33586 0.32491 0.32438 1.13252 0.85918 0.97188 0.86364 1.05144 1.20577 1.12049 0.38855 0.35530 0.31433 1.15912 0.83128 0.82702 0.72598 1.15489 1.00425 0.98405 0.50519 0.22338 0.18663 1.17450 0.81369 0.74065 0.61099 0.88700 0.84738 0.77339 0.01022 0.03148 0.02851 1.17427 0.81420 0.72488 0.65794 0.84882 0.93766 0.88760 0.07116 0.23655 0.14391 1.17422 0.81422 0.72677 0.65052 0.90429 0.94454 0.84714 0.12468 0.24551 0.10740 1.17437 0.81388 0.75215 0.42544 0.87391 0.85273 0.86837 -0.17492 0.03069 -0.01292 1.17471 0.81393 0.80685 0.26899 0.76857 0.73935 0.90553 0.09839 0.12796 0.11672 1.17457 0.81400 0.79015 0.25152 0.73502 0.89645 0.84014 0.16510 0.11653 0.03249 1.17437 0.81402 0.75244 0.56003 0.90957 0.85024 0.85748 0.02609 0.21031 0.19772 1.17438 0.81402 0.75135 0.56713 0.91983 0.83289 0.86069 0.07004 0.18524 0.21269 1.17438 0.81407 0.75271 0.53037 0.92451 0.83586 0.85674 0.06319 0.12328 0.14688 1.17438 0.81408 0.75313 0.52433 0.90937 0.85048 0.85686 -0.00907 0.18623 0.13618 1.17452 0.81398 0.75163 0.64900 0.75400 0.87824 0.89720 -0.03909 0.12639 0.10486 0.50709 0.21066 0.51173 0.23755 0.50430 0.22552 0.50692 0.22146 0.50960 0.21149 0.51094 0.20635 0.51108 0.23102 0.51116 0.23087 0.48672 0.17301 0.48098 0.15248 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 Cl O O O N C C C C C C C C C C C H H H H H H H H H H -0.053925 -0.302166 -0.174126 -0.263072 -0.601795 0.082197 -0.496983 -0.539295 0.396306 0.178996 0.184040 -0.352284 -0.388274 -0.221990 -0.195966 -0.110734 0.282253 0.250722 0.270176 0.271622 0.278911 0.282705 0.257898 0.257965 0.340277 0.366543 0.00000 4.67354578e-01 3.03830260e-01 -2.04056717e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1879 0.7723 -0.5187 1.5088 -111.9931 -101.0519 -96.6365 4.4760 -6.0214 9.9716 -8.7660 2.1753 6.5907 4.4760 -6.0214 9.9716 167.3176 -33.2162 59.8047 42.4054 22.7729 -11.5739 37.1676 -4.0272 48.7323 38.9703 -4995.0242 -960.7274 -600.7258 -150.7211 -263.0980 -158.0650 182.0648 -146.4412 95.5208 -943.0332 -869.0090 -256.4507 49.6873 -31.3698 -51.4504 0 -1164.7201053 4.585E-9 6.18E-5 -6.5172814,1.6172761,4.9000053,3.3277879,-4.4767273,7.4136338 C01 [X(C11H10Cl1N1O3)] 0.4673546 0.3038303 -0.2040567 @ -0.000035172 0.000007358 -0.000005424 0.000080659 0.000036228 -0.000015474 0.000027780 -0.000038703 0.000052456 -0.000014888 -0.000168934 0.000157501 -0.000012241 -0.000060272 -0.000043587 -0.000038799 -0.000179803 -0.000044194 -0.000066653 0.000039905 0.000094178 0.000083561 -0.000013151 0.000067533 0.000009815 0.000015275 0.000018503 -0.000037260 0.000046322 -0.000056140 0.000060557 0.000313213 -0.000184619 -0.000013093 -0.000011973 0.000017420 0.000038188 0.000019397 -0.000010833 0.000026847 0.000026242 -0.000013886 -0.000065588 0.000001466 -0.000018469 0.000021141 -0.000027962 0.000039832 -0.000005398 -0.000009571 -0.000013987 -0.000012189 -0.000004416 -0.000052111 0.000001991 -0.000012458 -0.000001415 -0.000022152 -0.000016380 -0.000010171 0.000008549 0.000007885 -0.000017092 -0.000033613 0.000000721 0.000004060 -0.000006286 0.000003401 -0.000005596 0.000005090 0.000005083 0.000013048 0.000007749 0.000008042 0.000023049 -0.000008595 0.000013085 0.000005419 229.5755999999999 AuxInfo=1/0/N:12,13,14,15,8,7,9,16,10,11,6,1,5,3,4,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:26ClOO1O1NCCCC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s2;s6;s7;s6;s2s3s8;s4s5s6;s9;s9;s12;s13;s1s14s15;s7;s7;s8;s8;s12;s13;s14;s15;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000037020 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C11H10ClNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 229.5755999999999 0 1 AuxInfo=1/0/N:12,13,14,15,8,7,9,16,10,11,6,1,5,3,4,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:26ClOO1O1NCCCC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s2;s6;s7;s6;s2s3s8;s4s5s6;s9;s9;s12;s13;s1s14s15;s7;s7;s8;s8;s12;s13;s14;s15;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26844.inp" -scrdir="/scratch/" chk=000037020-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000037020 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 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 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 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 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| 0.000372 0.000084 0.043795 0.015005 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.617484e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1162.4862076804 188 436 188 62 62 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 0 229.5755999999999 AuxInfo=1/0/N:12,13,14,15,8,7,9,16,10,11,6,1,5,3,4,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:26ClOO1O1NCCCC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s2;s6;s7;s6;s2s3s8;s4s5s6;s9;s9;s12;s13;s1s14s15;s7;s7;s8;s8;s12;s13;s14;s15;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.818509 0.000000 8.874867 2.323489 0.000000 7.173512 3.649259 5.372785 0.000000 7.484419 2.661784 4.271832 2.334597 0.000000 6.162345 1.498628 3.569730 2.464001 2.475502 0.000000 6.906574 2.416609 3.637703 2.956647 3.670900 1.559952 0.000000 8.205620 2.408020 2.512725 3.792082 3.907906 2.437318 1.541827 0.000000 4.634316 2.466164 4.690203 3.199178 3.355268 1.528723 2.587265 3.766079 0.000000 8.006719 1.432106 1.236359 4.259607 3.501394 2.400622 2.431657 1.529233 3.626321 0.000000 6.880979 2.482466 4.333670 1.266507 1.372449 1.562745 2.567425 3.212222 2.537621 3.272704 0.000000 4.107250 3.793090 5.995213 3.161761 4.047683 2.545835 3.244623 4.675028 1.418680 4.856718 3.040944 0.000000 4.108280 2.761690 4.790956 4.532865 4.158403 2.562910 3.591666 4.504856 1.415505 3.977365 3.689723 2.448961 0.000000 2.794618 4.918336 7.123188 4.473069 5.243416 3.849016 4.526716 5.960370 2.456438 6.050161 4.379109 1.411336 2.832242 0.000000 2.793682 4.172336 6.140604 5.533288 5.330860 3.861434 4.783776 5.828491 2.455148 5.367907 4.855269 2.831424 1.413101 2.460194 0.000000 1.824194 5.045789 7.162075 5.486634 5.767900 4.338254 5.141493 6.425545 2.810122 6.239003 5.110463 2.427858 2.428488 1.408521 1.407036 0.000000 7.205286 3.336375 4.559650 2.508354 3.899303 2.196480 1.100486 2.227400 3.093756 3.365512 2.627897 3.307052 4.318802 4.614717 5.390451 5.488442 0.000000 6.434973 2.902688 4.038774 3.848115 4.576052 2.186409 1.102717 2.190891 2.636199 2.939268 3.475873 3.230893 3.390273 4.290828 4.413469 4.766726 1.795176 0.000000 8.986000 3.010937 2.935540 3.593664 3.768820 2.957040 2.210677 1.106645 4.427478 2.145906 3.190685 5.214643 5.315084 6.579671 6.661251 7.180174 2.459989 3.086035 0.000000 8.731808 3.260118 2.796976 4.787652 5.002955 3.384317 2.234815 1.100965 4.539469 2.168116 4.289481 5.415107 5.143036 6.614706 6.394062 7.015833 2.844115 2.448046 1.780208 0.000000 4.967872 4.184656 6.291241 2.506404 3.993125 2.742339 3.177614 4.639179 2.181508 5.088009 2.821897 1.095334 3.441521 2.173320 3.926649 3.422111 2.877045 3.364684 4.988300 5.407524 0.000000 4.969404 2.345743 4.061713 4.999620 4.194001 2.766495 3.774385 4.322615 2.174338 3.473674 3.964051 3.438481 1.093172 3.925397 2.175774 3.422048 4.679881 3.621543 5.167267 4.904378 4.343175 0.000000 2.924415 5.909253 8.113325 4.915166 5.980682 4.726391 5.271364 6.766604 3.450475 6.999086 5.066587 2.181848 3.925874 1.093665 3.448217 2.178242 5.166552 5.043906 7.313937 7.404458 2.511126 5.019029 0.000000 2.922463 4.789687 6.542233 6.550651 6.116885 4.744527 5.657963 6.560268 3.449082 5.935012 5.783390 3.925141 2.183774 3.448151 1.093751 2.176385 6.356329 5.226792 7.443254 7.053164 5.020348 2.516300 4.346722 0.000000 8.107432 3.669017 5.103982 2.588299 1.019445 3.420982 4.518520 4.727744 4.220785 4.409934 2.069901 4.709274 5.057101 5.851728 6.137471 6.460535 4.575466 5.472292 4.408443 5.821000 4.513499 5.142881 6.475228 6.928169 0.000000 7.495049 2.213059 3.686533 3.237661 1.020997 2.599483 3.885523 3.917516 3.426160 3.119730 2.082524 4.395054 3.902221 5.508132 5.122829 5.792675 4.366101 4.686433 3.928387 4.957546 4.566487 3.692447 6.364069 5.768728 1.772893 0.000000 C11H10ClNO3 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 0 229.5755999999999 AuxInfo=1/0/N:12,13,14,15,8,7,9,16,10,11,6,1,5,3,4,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:26ClOO1O1NCCCC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s2;s6;s7;s6;s2s3s8;s4s5s6;s9;s9;s12;s13;s1s14s15;s7;s7;s8;s8;s12;s13;s14;s15;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9483464 0.2469659 0.2225820 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= 7260 NPrTT= 36950 LenC2= 6554 LenP2D= 22079. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 7.50D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 182 182 182 182 182 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1164.37590253438 -1164.15882734422 0.217075190162 -1164.56061460219 -0.401787257973 -1164.59814402139 -0.037529419200 -1164.70531622771 -0.107172206321 -1164.71867859893 -0.013362371219 -1164.71971918880 -0.001040589871 -1164.71986521679 -0.000146027982 -1164.71989362685 -0.000028410064 -1164.71989605892 -0.000002432068 -1164.72008133291 -0.000185273995 -1164.72008133489 -0.000000001976 -1164.72008145684 -0.000000121948 -1164.72008171913 -0.000000262290 -1164.72008176187 -0.000000042738 -1164.72008176371 -0.000000001841 -1164.72008176382 -0.000000000116 -1164.72008176389 -0.000000000064 -1164.72008176388 0.000000000008 -1164.72008176 19 1.160116419029e+03 -5.063571536526e+03 1.576248828052e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327375. IVT= 127574 IEndB= 127574 NGot= 4160749568 MDV= 4002797734 LenX= 4002797734 LenY= 4002761949 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= 17766 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= 4160749116 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161207668. 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= 17766 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= 9.64D-15 1.23D-09 XBig12= 3.03D+02 8.09D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 9.64D-15 1.23D-09 XBig12= 6.75D+01 1.20D+00. 78 vectors produced by pass 2 Test12= 9.64D-15 1.23D-09 XBig12= 5.98D-01 1.51D-01. 78 vectors produced by pass 3 Test12= 9.64D-15 1.23D-09 XBig12= 8.97D-04 3.23D-03. 67 vectors produced by pass 4 Test12= 9.64D-15 1.23D-09 XBig12= 2.18D-07 2.95D-05. 8 vectors produced by pass 5 Test12= 9.64D-15 1.23D-09 XBig12= 1.88D-11 3.53D-07. 1 vectors produced by pass 6 Test12= 9.64D-15 1.23D-09 XBig12= 2.86D-15 6.60D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 388 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 192.389 4.074 126.226 2.384 16.271 97.617 316.479 15.564 258.066 11.049 66.097 177.352 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1081S Thu May 4 17:11:15 2017 -100.70764 -18.82724 -18.78322 -18.75817 -14.04251 -10.05009 -10.02792 -10.00608 -9.97588 -9.94154 -9.94069 -9.93228 -9.92986 -9.92980 -9.92706 -9.92639 -9.18666 -7.01240 -6.99872 -6.99833 -1.02719 -0.97374 -0.96006 -0.85036 -0.81912 -0.77886 -0.75419 -0.71852 -0.69951 -0.65786 -0.60441 -0.58063 -0.56294 -0.54572 -0.52462 -0.51568 -0.48951 -0.47771 -0.44462 -0.42948 -0.42664 -0.42026 -0.40593 -0.39915 -0.39167 -0.38583 -0.37759 -0.37234 -0.36014 -0.35463 -0.33688 -0.33265 -0.32536 -0.32129 -0.29449 -0.29024 -0.27338 -0.25331 -0.24776 -0.24679 -0.23423 -0.21951 -0.06884 -0.06311 -0.06001 -0.04313 -0.01911 0.02438 0.05695 0.07307 0.07412 0.08461 0.09566 0.10235 0.10482 0.11439 0.11968 0.13701 0.14470 0.15330 0.15955 0.17318 0.18164 0.18218 0.19483 0.20536 0.21066 0.23014 0.24387 0.25122 0.25998 0.26517 0.27348 0.27743 0.29062 0.29428 0.29810 0.30424 0.32868 0.33528 0.34094 0.34516 0.35007 0.36725 0.37731 0.38031 0.38753 0.39961 0.40021 0.41185 0.41813 0.43344 0.44203 0.44452 0.45578 0.46636 0.47682 0.48787 0.50006 0.50679 0.52067 0.53824 0.54992 0.57038 0.57393 0.60290 0.62218 0.63034 0.66963 0.68005 0.68757 0.69569 0.72481 0.73845 0.76763 0.77881 0.78167 0.80233 0.81209 0.81706 0.85326 0.86708 0.88291 0.89232 0.90725 0.91285 0.95705 0.97595 0.97706 1.00363 1.02586 1.05387 1.06083 1.07295 1.10191 1.12599 1.14689 1.18779 1.19006 1.20841 1.24066 1.34439 1.36946 1.40940 1.47533 1.63502 1.71184 1.77691 5.87061 5.90197 5.90587 8.80037 22.26349 22.39519 22.45751 22.52081 22.54196 22.55666 22.60133 22.63423 22.66288 22.68499 22.76409 31.43736 41.50009 41.53977 41.55519 217.70168 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 Cl O O O N C C C C C C C C C C C H H H H H H H H H H -0.053956 -0.302182 -0.174128 -0.263116 -0.601803 0.082180 -0.496985 -0.539097 0.396478 0.178918 0.184109 -0.352282 -0.388205 -0.222076 -0.195928 -0.110726 0.282238 0.250692 0.270115 0.271589 0.278845 0.282628 0.257929 0.257933 0.340282 0.366547 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl O O O N C C C C C C C C C C C -0.053956 -0.302182 -0.174128 -0.263116 0.105025 0.082180 0.035945 0.002607 0.396478 0.178918 0.184109 -0.073438 -0.105576 0.035853 0.062005 -0.110726 0.00000 -4.84624153e-01 3.19926130e-01 1.23342654e-01 1.92388884e+02 4.07436169e+00 1.26225610e+02 2.38380570e+00 1.62712664e+01 9.76168765e+01 -6.9388 -2.8469 -0.0024 -0.0013 0.0021 5.0711 33.2916 48.5326 67.7551 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 32.9999 48.5215 67.7524 78.6976 111.0312 120.4154 158.4140 225.0814 242.3815 271.4059 326.4412 347.6598 373.2533 407.2339 410.1644 450.0870 492.7501 507.6570 537.4880 573.9290 579.8043 621.6948 648.8903 653.7940 674.4680 716.4192 722.0981 739.4703 790.6982 836.1559 840.2936 840.8284 890.9975 957.4805 965.4777 980.5589 998.7913 1004.1439 1036.5952 1066.6860 1073.8471 1075.1308 1095.2842 1116.0739 1170.9983 1187.7908 1218.1950 1227.5792 1281.8128 1294.9122 1306.1292 1343.9413 1367.4270 1392.6170 1442.3929 1470.1726 1474.6306 1574.5608 1583.4986 1599.2616 1643.8498 1721.9187 3014.5165 3040.3049 3099.1898 3117.2951 3145.9283 3160.9308 3172.5909 3180.6345 3505.2660 3661.7865 4.1551 7.0791 6.3086 7.9934 3.5389 5.7862 6.9312 4.0824 8.9264 4.4409 5.9725 4.4129 5.8752 3.1492 6.5579 5.9929 4.2094 2.6702 3.0785 3.2057 1.6595 7.0867 1.3322 2.8815 3.2502 4.4303 4.7733 4.0556 3.1609 1.6299 1.3321 2.7905 2.6273 4.1688 1.4717 1.3514 2.4688 3.5584 3.3191 2.1114 2.5723 2.1608 3.8185 1.5054 1.5507 1.1264 1.3767 3.6296 1.4011 1.2558 1.4726 3.4648 6.7570 3.4125 1.0782 1.0928 2.3757 1.4101 7.2630 5.9774 4.5336 12.1801 1.0659 1.0621 1.0971 1.1044 1.0901 1.0888 1.0958 1.0968 1.0448 1.1047 0.0027 0.0098 0.0171 0.0292 0.0257 0.0494 0.1025 0.1219 0.3090 0.1927 0.3750 0.3143 0.4823 0.3077 0.6500 0.7153 0.6022 0.4055 0.5240 0.6221 0.3287 1.6138 0.3305 0.7257 0.8711 1.3397 1.4664 1.3066 1.1644 0.6714 0.5542 1.1624 1.2289 2.2518 0.8083 0.7656 1.4511 2.1139 2.1013 1.4155 1.7477 1.4716 2.6989 1.1048 1.2528 0.9363 1.2037 3.2226 1.3564 1.2406 1.4801 3.6872 7.4441 3.8994 1.3217 1.3916 3.0438 2.0598 10.7300 9.0075 7.2181 21.2778 5.7071 5.7841 6.2086 6.3229 6.3563 6.4098 6.4986 6.5372 7.5638 8.7273 0.0510 1.4202 2.4748 11.7672 3.8549 5.9264 0.8311 0.6376 2.4328 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