Gaussian 09 GINC-KIMIK2029 CBGUSER 000194789 EM64L-G09RevD.01 9-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 172.0972 0 1 AuxInfo=1/0/N:13,12,7,6,9,8,10,11,4,5,1,2,3/CRV:7.3,8.3,11.1,13.1/rA:29O1OO1NNCCCCC3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s6;s4s6;s7;s1s5s9;s2s3s8;s5;s12;s6;s6;s7;s7;s8;s9;s9;s4;s4;s5;s12;s12;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31755.inp" -scrdir="/scratch/" chk=000194789.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000194789 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 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 1 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 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 R28 1 2 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 9 12 12 12 13 13 13 10 11 29 11 8 21 22 10 12 23 7 8 14 15 9 16 17 11 18 10 19 20 13 24 25 26 27 28 1.2195 1.374 0.9947 1.207 1.4761 1.0185 1.018 1.3986 1.4847 1.0119 1.5314 1.5406 1.1115 1.1101 1.5336 1.113 1.1086 1.5358 1.1297 1.5195 1.1066 1.1114 1.5267 1.1129 1.119 1.098 1.095 1.097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A47 A48 A49 11 8 8 21 10 10 12 7 7 7 8 8 14 6 6 6 9 9 16 4 4 4 6 6 11 7 7 7 10 10 19 1 1 5 2 2 3 5 5 5 13 13 24 12 12 12 26 26 27 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 29 21 22 22 12 23 23 8 14 15 14 15 15 9 16 17 16 17 17 6 11 18 11 18 18 10 19 20 19 20 20 5 9 9 3 8 8 13 24 25 24 25 25 26 27 28 27 28 28 112.8563 111.7336 111.4683 107.2772 120.8394 121.7864 116.2634 113.8243 109.7605 110.1946 108.0704 108.3842 106.3109 111.1384 110.7207 110.9836 109.0095 109.5913 105.2151 111.6591 112.3205 107.3741 109.8749 108.4256 106.9705 110.1695 110.0989 110.1759 111.8638 108.407 106.0306 120.94 124.1147 114.8691 120.1781 110.3812 129.4172 111.5589 108.3113 108.8036 110.6968 110.279 107.0538 111.4579 112.4413 110.7643 107.5144 107.0211 107.383 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 29 21 21 21 22 22 22 12 12 23 23 10 10 10 23 23 23 8 8 8 14 14 14 15 15 15 7 7 7 14 14 14 15 15 15 6 6 6 16 16 16 17 17 17 4 4 6 6 18 18 7 7 19 19 20 20 5 5 5 24 24 24 25 25 25 2 2 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 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 12 12 12 12 12 12 12 12 12 11 11 8 8 8 8 8 8 10 10 10 10 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 3 8 6 11 18 6 11 18 1 9 1 9 13 24 25 13 24 25 9 16 17 9 16 17 9 16 17 4 11 18 4 11 18 4 11 18 10 19 20 10 19 20 10 19 20 2 3 2 3 2 3 1 5 1 5 1 5 26 27 28 26 27 28 26 27 28 -0.9872 -179.3852 -52.4677 71.4816 -171.192 -172.4893 -48.54 68.7863 5.9568 -177.0914 173.4568 -9.5915 110.655 -127.2699 -11.2291 -57.5063 64.5687 -179.3905 175.7743 -62.918 53.5442 -62.9656 58.3421 174.8043 53.785 175.0926 -68.4452 65.8927 -59.4228 -176.0108 -56.3041 178.3804 61.7925 -171.1228 63.5616 -53.0263 171.8606 -64.2997 52.2992 49.556 173.3956 -70.0055 -65.1054 58.7343 175.3332 168.8515 -9.3558 -66.2126 115.5801 51.285 -126.9223 -22.5509 160.6071 -145.3611 37.7969 98.0789 -78.7631 -60.1226 60.6873 -179.1614 179.1877 -60.0024 60.1489 60.9056 -178.2845 -58.1333 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 153 174 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 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 30702 LenC2= 5452 LenP2D= 18100. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 2.94D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00084 0.00118 0.00295 0.00313 0.00348 0.00385 0.00417 0.00584 0.00983 0.01736 0.01988 0.02807 0.03352 0.03512 0.03566 0.03643 0.04123 0.04194 0.04550 0.04766 0.04840 0.05353 0.05445 0.05515 0.05659 0.05669 0.06279 0.08211 0.08547 0.09282 0.09474 0.11960 0.12380 0.12824 0.12917 0.15203 0.15948 0.16000 0.16003 0.16029 0.16045 0.16209 0.17527 0.18938 0.21339 0.21872 0.21930 0.22030 0.22361 0.24219 0.24854 0.25098 0.26280 0.28834 0.29101 0.29344 0.29623 0.29831 0.30626 0.31473 0.32201 0.32322 0.32424 0.32453 0.32560 0.32644 0.32881 0.32988 0.33915 0.33974 0.34105 0.34763 0.35211 0.44589 0.44786 0.45853 0.45949 0.48649 0.51283 0.81279 1.00187 RFO step: Lambda=-5.09154266D-08. 1 2 3 0.00162878 0.00000191 0.00000000 0.00000142 0.00000009 0.00000009 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 R28 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 A47 A48 A49 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 2.39947 2.65764 1.88245 2.36190 2.76563 1.93745 1.93636 2.62260 2.78478 1.93038 2.91764 2.94479 2.09069 2.09154 2.92093 2.08886 2.09414 2.91948 2.09091 2.90060 2.09445 2.09599 2.91651 2.09296 2.08509 2.08574 2.09062 2.08900 1.90817 1.98292 1.98866 1.93629 2.14303 2.07081 2.06858 1.99207 1.91045 1.92313 1.85905 1.89117 1.88418 1.94681 1.93667 1.92934 1.87436 1.90797 1.86608 1.94514 1.98006 1.89554 1.91502 1.86664 1.85569 1.95303 1.92917 1.89776 1.94118 1.87362 1.86558 2.13617 2.13294 2.01390 2.12637 1.94294 2.21388 1.96767 1.90755 1.84935 1.92513 1.92639 1.88463 1.92858 1.94844 1.92331 1.89085 1.88972 1.88121 -0.00099 3.14125 -1.11557 1.05642 3.11569 2.92694 -1.18426 0.87501 0.00434 3.12607 3.10326 -0.05819 1.93376 -2.20186 -0.17511 -1.16522 0.98235 3.00910 3.12070 -1.07338 0.99394 -1.08106 1.00804 3.07536 0.98843 3.07753 -1.13834 1.07220 -1.13590 3.14150 -1.03804 3.03704 1.03126 -3.06129 1.01380 -0.99198 2.99202 -1.11731 0.92543 0.86647 3.04032 -1.20012 -1.15210 1.02176 3.06450 2.90634 -0.23456 -1.18865 1.95363 0.82411 -2.31680 -0.73502 2.42639 -2.90218 0.25924 1.34585 -1.77591 -1.04905 1.05654 -3.13678 3.09640 -1.08120 1.00867 1.01522 3.12080 -1.07251 -0.00006 0.00003 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00004 0.00002 0.00001 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00007 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00000 0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00004 0.00004 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00014 -0.00003 -0.00002 -0.00006 -0.00012 -0.00006 -0.00006 0.00010 0.00005 0.00000 -0.00003 0.00009 -0.00001 0.00000 -0.00008 0.00000 0.00003 0.00006 -0.00002 0.00004 -0.00001 0.00005 -0.00002 0.00002 -0.00002 0.00002 0.00001 0.00001 0.00007 0.00015 0.00008 0.00016 -0.00002 0.00021 -0.00017 -0.00019 0.00003 0.00014 0.00001 0.00000 0.00002 0.00021 -0.00007 0.00000 0.00004 -0.00011 -0.00007 0.00009 -0.00002 -0.00017 0.00001 0.00004 0.00005 0.00015 -0.00002 0.00002 -0.00004 -0.00001 -0.00011 -0.00005 0.00017 -0.00012 0.00007 -0.00001 -0.00005 -0.00002 -0.00001 0.00004 0.00004 0.00001 -0.00006 -0.00004 0.00001 0.00007 -0.00008 -0.00001 0.00004 -0.00002 0.00010 -0.00147 -0.00140 -0.00147 -0.00191 -0.00184 -0.00190 -0.00044 -0.00061 0.00019 0.00003 -0.00043 -0.00041 -0.00046 -0.00107 -0.00105 -0.00110 0.00012 0.00026 0.00013 0.00002 0.00017 0.00003 0.00015 0.00029 0.00015 -0.00028 -0.00033 -0.00041 -0.00020 -0.00025 -0.00034 -0.00023 -0.00028 -0.00037 -0.00055 -0.00051 -0.00064 -0.00062 -0.00057 -0.00070 -0.00050 -0.00045 -0.00058 -0.00008 0.00005 0.00003 0.00016 0.00011 0.00024 0.00208 0.00224 0.00202 0.00219 0.00218 0.00234 -0.00004 -0.00015 -0.00005 -0.00004 -0.00015 -0.00005 0.00001 -0.00011 -0.00001 -0.00002 0.00002 0.00001 0.00002 0.00012 0.00005 0.00003 0.00002 0.00002 0.00001 -0.00003 -0.00007 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00008 -0.00003 0.00003 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00001 0.00006 0.00007 0.00000 0.00004 -0.00002 -0.00006 0.00006 -0.00005 -0.00001 0.00005 -0.00005 0.00005 0.00002 0.00000 -0.00010 -0.00003 0.00010 0.00004 0.00000 0.00004 -0.00010 0.00019 -0.00015 0.00006 -0.00003 0.00004 0.00005 0.00008 -0.00016 0.00000 -0.00001 0.00003 0.00010 -0.00013 0.00010 -0.00005 -0.00005 0.00004 -0.00008 0.00001 0.00003 -0.00005 0.00004 -0.00002 -0.00002 0.00003 0.00002 -0.00001 0.00000 -0.00004 -0.00033 -0.00117 -0.00141 -0.00138 -0.00128 -0.00153 -0.00150 0.00049 0.00045 -0.00034 -0.00037 -0.00121 -0.00120 -0.00117 -0.00038 -0.00037 -0.00035 0.00012 0.00018 0.00010 0.00001 0.00007 -0.00001 0.00005 0.00011 0.00003 -0.00040 -0.00019 -0.00011 -0.00032 -0.00010 -0.00003 -0.00034 -0.00012 -0.00004 0.00045 0.00031 0.00037 0.00051 0.00037 0.00044 0.00043 0.00029 0.00036 -0.00026 -0.00057 -0.00040 -0.00071 -0.00042 -0.00073 0.00059 0.00062 0.00061 0.00065 0.00071 0.00074 0.00014 0.00015 0.00015 0.00019 0.00019 0.00020 0.00015 0.00016 0.00016 -0.00016 -0.00001 -0.00002 -0.00004 0.00000 0.00000 -0.00004 0.00012 0.00007 0.00001 -0.00006 0.00002 -0.00001 0.00002 -0.00008 -0.00001 0.00002 0.00013 -0.00005 0.00007 -0.00001 0.00006 -0.00003 0.00000 -0.00004 0.00003 0.00002 0.00002 0.00014 0.00022 0.00008 0.00020 -0.00005 0.00015 -0.00011 -0.00025 0.00002 0.00019 -0.00005 0.00006 0.00004 0.00021 -0.00018 -0.00004 0.00015 -0.00008 -0.00007 0.00013 -0.00012 0.00003 -0.00013 0.00010 0.00002 0.00019 0.00003 0.00010 -0.00020 -0.00001 -0.00011 -0.00002 0.00027 -0.00025 0.00017 -0.00007 -0.00010 0.00002 -0.00009 0.00006 0.00006 -0.00004 -0.00002 -0.00005 -0.00001 0.00010 -0.00005 -0.00002 0.00004 -0.00006 -0.00023 -0.00264 -0.00281 -0.00285 -0.00319 -0.00337 -0.00340 0.00004 -0.00015 -0.00015 -0.00034 -0.00163 -0.00160 -0.00163 -0.00145 -0.00142 -0.00145 0.00024 0.00045 0.00023 0.00003 0.00024 0.00002 0.00020 0.00040 0.00018 -0.00069 -0.00052 -0.00053 -0.00052 -0.00035 -0.00036 -0.00057 -0.00040 -0.00041 -0.00010 -0.00020 -0.00026 -0.00011 -0.00021 -0.00027 -0.00006 -0.00016 -0.00023 -0.00034 -0.00051 -0.00037 -0.00054 -0.00031 -0.00049 0.00266 0.00286 0.00264 0.00283 0.00289 0.00308 0.00010 -0.00001 0.00010 0.00015 0.00004 0.00015 0.00016 0.00005 0.00015 2.39932 2.65763 1.88244 2.36186 2.76563 1.93744 1.93632 2.62272 2.78485 1.93039 2.91758 2.94480 2.09067 2.09155 2.92085 2.08885 2.09416 2.91961 2.09086 2.90067 2.09444 2.09605 2.91649 2.09296 2.08505 2.08577 2.09065 2.08902 1.90831 1.98315 1.98874 1.93648 2.14298 2.07096 2.06847 1.99182 1.91047 1.92332 1.85900 1.89123 1.88421 1.94701 1.93650 1.92930 1.87450 1.90789 1.86601 1.94526 1.97994 1.89557 1.91488 1.86674 1.85571 1.95322 1.92920 1.89786 1.94098 1.87361 1.86547 2.13615 2.13321 2.01365 2.12654 1.94287 2.21377 1.96769 1.90747 1.84941 1.92519 1.92634 1.88461 1.92853 1.94843 1.92341 1.89080 1.88970 1.88125 -0.00105 3.14102 -1.11821 1.05360 3.11285 2.92374 -1.18763 0.87161 0.00439 3.12592 3.10312 -0.05853 1.93212 -2.20346 -0.17674 -1.16667 0.98094 3.00765 3.12095 -1.07293 0.99416 -1.08102 1.00828 3.07538 0.98863 3.07793 -1.13816 1.07151 -1.13642 3.14098 -1.03857 3.03669 1.03090 -3.06185 1.01340 -0.99239 2.99192 -1.11751 0.92517 0.86636 3.04012 -1.20039 -1.15216 1.02159 3.06428 2.90601 -0.23508 -1.18901 1.95308 0.82380 -2.31728 -0.73236 2.42925 -2.89955 0.26207 1.34874 -1.77283 -1.04895 1.05653 -3.13668 3.09655 -1.08116 1.00882 1.01538 3.12085 -1.07235 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000013 0.008032 0.001629 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.399492e-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 R28 1 2 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 9 12 12 12 13 13 13 10 11 29 11 8 21 22 10 12 23 7 8 14 15 9 16 17 11 18 10 19 20 13 24 25 26 27 28 1.2697 1.4064 0.9962 1.2499 1.4635 1.0253 1.0247 1.3878 1.4736 1.0215 1.5439 1.5583 1.1063 1.1068 1.5457 1.1054 1.1082 1.5449 1.1065 1.5349 1.1083 1.1092 1.5434 1.1075 1.1034 1.1037 1.1063 1.1054 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 A47 A48 A49 11 8 8 21 10 10 12 7 7 7 8 8 14 6 6 6 9 9 16 4 4 4 6 6 11 7 7 7 10 10 19 1 1 5 2 2 3 5 5 5 13 13 24 12 12 12 26 26 27 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 29 21 22 22 12 23 23 8 14 15 14 15 15 9 16 17 16 17 17 6 11 18 11 18 18 10 19 20 19 20 20 5 9 9 3 8 8 13 24 25 24 25 25 26 27 28 27 28 28 109.3299 113.6132 113.9417 110.9411 122.7865 118.6487 118.521 114.137 109.4609 110.1874 106.5157 108.3563 107.9553 111.5438 110.9632 110.543 107.3927 109.3187 106.9182 111.4481 113.4493 108.6065 109.7224 106.9508 106.3232 111.9003 110.5335 108.7337 111.2214 107.3505 106.8898 122.3936 122.2085 115.3877 121.8322 111.322 126.8458 112.7389 109.2948 105.9602 110.3019 110.3738 107.9813 110.4994 111.6376 110.1978 108.3378 108.2728 107.7856 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 29 29 21 21 21 22 22 22 12 12 23 23 10 10 10 23 23 23 8 8 8 14 14 14 15 15 15 7 7 7 14 14 14 15 15 15 6 6 6 16 16 16 17 17 17 4 4 6 6 18 18 7 7 19 19 20 20 5 5 5 24 24 24 25 25 2 2 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 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 12 12 12 12 12 12 12 12 11 11 8 8 8 8 8 8 10 10 10 10 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 13 13 13 13 13 13 13 13 3 8 6 11 18 6 11 18 1 9 1 9 13 24 25 13 24 25 9 16 17 9 16 17 9 16 17 4 11 18 4 11 18 4 11 18 10 19 20 10 19 20 10 19 20 2 3 2 3 2 3 1 5 1 5 1 5 26 27 28 26 27 28 26 27 -0.0565 179.9804 -63.9172 60.5282 178.516 167.7013 -67.8533 50.1345 0.2489 179.1107 177.804 -3.3343 110.7961 -126.1572 -10.0331 -66.762 56.2848 172.4089 178.8032 -61.5002 56.9483 -61.94 57.7566 176.2051 56.6326 176.3293 -65.2222 61.4323 -65.0823 179.9949 -59.4756 174.0098 59.087 -175.3987 58.0867 -56.8361 171.4301 -64.0172 53.0235 49.6449 174.1977 -68.7617 -66.0103 58.5424 175.5831 166.5213 -13.4396 -68.1045 111.9346 47.2182 -132.7426 -42.1138 139.0221 -166.2828 14.8531 77.1118 -101.7523 -60.1061 60.5351 -179.724 177.4104 -61.9483 57.7925 58.1677 178.8089 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 172.0972 AuxInfo=1/0/N:13,12,7,6,9,8,10,11,4,5,1,2,3/CRV:7.3,8.3,11.1,13.1/rA:29O1OO1NNCCCCC3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s6;s4s6;s7;s1s5s9;s2s3s8;s5;s12;s6;s6;s7;s7;s8;s9;s9;s4;s4;s5;s12;s12;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.137387 0.000000 5.606202 2.238753 0.000000 5.289916 3.688471 2.901240 0.000000 2.279716 6.744219 6.909274 6.757325 0.000000 4.287898 2.948673 3.481591 2.496179 4.975980 0.000000 2.805798 3.616623 3.590241 3.096165 3.752232 1.531426 0.000000 5.244990 2.390919 2.483900 1.476079 6.294976 1.540606 2.573859 0.000000 2.423831 4.683808 5.016325 4.511011 2.460164 2.528055 1.533591 3.921698 0.000000 1.219547 5.781129 5.713211 5.416536 1.398559 3.862569 2.503574 5.076085 1.519535 0.000000 5.490277 1.373994 1.206994 2.501915 6.532276 2.518149 3.029799 1.535839 4.401343 5.372672 0.000000 2.798612 7.962122 7.895158 7.884898 1.484666 6.326667 4.981444 7.551741 3.855969 2.507799 7.684188 0.000000 3.815259 8.214094 8.223284 8.707368 2.490108 7.078480 5.740052 8.227055 4.714099 3.506091 8.096420 1.526652 0.000000 4.578947 3.928395 4.422088 2.701085 5.206455 1.111496 2.175239 2.161296 2.798738 4.139602 3.471319 6.576074 7.507413 0.000000 4.842202 2.641419 3.863900 3.432061 5.074737 1.110072 2.179732 2.164363 2.731296 4.184167 2.768179 6.493321 7.096577 1.777844 0.000000 2.501281 4.352583 3.789188 2.819011 4.038387 2.188628 1.112977 2.867726 2.168536 2.655390 3.462165 5.083938 5.998166 2.515833 3.107888 0.000000 2.964445 3.180085 2.969517 3.428244 3.955853 2.188630 1.108575 2.798232 2.172776 2.787880 2.644949 5.045463 5.539397 3.103449 2.589974 1.765013 0.000000 6.268834 2.565215 3.189800 2.109731 7.138265 2.179438 3.526863 1.129717 4.703101 5.993145 2.155903 8.465576 9.140898 2.494648 2.439843 3.893552 3.813201 0.000000 3.259115 4.459445 5.220946 5.101666 2.637164 2.813275 2.177787 4.220195 1.106576 2.187662 4.509784 4.080847 4.662598 3.224389 2.560374 3.088953 2.503583 4.865677 0.000000 2.992650 5.304053 5.728588 4.676246 2.871480 2.720817 2.182373 4.200725 1.111374 2.147242 5.000084 4.262263 5.325505 2.530729 2.964098 2.576944 3.096537 4.831186 1.771693 0.000000 4.501548 4.102380 2.970435 1.018455 6.189053 2.675800 2.731567 2.080719 4.145475 4.804930 2.827773 7.199771 8.049344 2.934324 3.721121 2.155310 3.028830 2.978584 4.882343 4.393047 0.000000 6.075576 3.884979 2.770537 1.018043 7.643349 3.388330 3.971145 2.077297 5.443055 6.288456 2.654838 8.720267 9.475718 3.668883 4.216148 3.680455 4.111053 2.469710 5.991633 5.674553 1.639978 0.000000 3.188771 6.733035 7.217362 7.121151 1.011928 5.073916 4.062664 6.478419 2.628709 2.114458 6.715354 2.134907 2.769888 5.292466 4.960365 4.562701 4.283229 7.211865 2.412194 2.944740 6.673763 8.028911 0.000000 3.596689 8.843300 8.859694 8.613434 2.116875 7.002027 5.746552 8.310197 4.489527 3.256383 8.577175 1.112949 2.184104 7.106711 7.154467 5.816747 5.955832 9.173360 4.711739 4.655072 7.946405 9.493909 2.514838 0.000000 2.343709 8.080405 7.702734 7.629506 2.127794 6.399314 4.954585 7.491062 4.081438 2.575684 7.623410 1.119041 2.183379 6.647786 6.741207 4.825707 4.995037 8.479186 4.545655 4.512570 6.842331 8.413473 3.021027 1.794827 0.000000 3.638446 7.531607 7.449972 8.237175 2.768605 6.715359 5.353710 7.726970 4.560820 3.431273 7.421629 2.182374 1.098023 7.286810 6.733364 5.648237 4.958644 8.670255 4.479205 5.360007 7.582182 8.932283 3.107221 3.105810 2.543153 0.000000 4.554881 8.357965 8.645632 9.168603 2.786354 7.312218 6.110219 8.538987 4.952823 3.985234 8.408860 2.192277 1.095030 7.731148 7.170334 6.527905 5.936154 9.368445 4.675154 5.508327 8.601574 9.966651 2.655699 2.553608 3.112977 1.768739 0.000000 4.520206 9.201962 9.071898 9.584078 3.442162 8.082179 6.694561 9.189157 5.719788 4.412105 9.031587 2.172939 1.097036 8.497492 8.152756 6.849720 6.471386 10.137187 5.738402 6.297875 8.866845 10.325809 3.786842 2.530635 2.514540 1.764754 1.766457 0.000000 6.571391 0.994708 2.370556 4.464586 7.150503 3.849033 4.286841 3.289390 5.303851 6.255852 1.984699 8.274258 8.356251 4.874201 3.516757 5.011255 3.636815 3.502084 5.004848 6.040247 4.791550 4.535434 7.137678 9.213122 8.392856 7.580919 8.489816 9.306940 0.000000 1.5282907 0.2717328 0.2603485 -10.03106 -9.99482 -9.94850 -9.93135 -9.90789 -9.90109 -9.89572 -9.88937 -1.03697 -0.96737 -0.94911 -0.83581 -0.81778 -0.73122 -0.69292 -0.67165 -0.62157 -0.57649 -0.55318 -0.53039 -0.51937 -0.46316 -0.45677 -0.44269 -0.42875 -0.42065 -0.41373 -0.40410 -0.39618 -0.38175 -0.36540 -0.36300 -0.35394 -0.34423 -0.33597 -0.33041 -0.31681 -0.30672 -0.30529 -0.29629 -0.28948 -0.27943 -0.23633 -0.21212 -0.20400 -0.18828 -0.04162 -0.01106 0.03465 0.05364 0.06638 0.09519 0.09628 0.10618 0.10691 0.12210 0.13153 0.13187 0.14238 0.15664 0.15824 0.16728 0.16813 0.17451 0.17822 0.19273 0.19554 0.19964 0.20505 0.20643 0.21245 0.22928 0.23791 0.25096 0.25369 0.25929 0.27782 0.28203 0.29211 0.30064 0.31517 0.32584 0.33970 0.36394 0.36689 0.37342 0.39376 0.40584 0.41411 0.42333 0.43281 0.43509 0.44010 0.46596 0.47682 0.48874 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 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0.79033 0.18386 0.11248 0.10229 1.17432 0.81434 0.73073 0.62176 0.81452 0.88174 0.93198 0.09482 0.10439 0.17200 1.17423 0.81437 0.72850 0.66429 0.92795 0.88539 0.90877 0.22997 0.14651 0.19024 0.50922 0.26267 0.51054 0.27612 0.50854 0.26283 0.51387 0.25671 0.50369 0.23970 0.51189 0.27029 0.50683 0.25280 0.50604 0.21980 0.50774 0.21841 0.50252 0.21037 0.51293 0.27418 0.50084 0.24373 0.51151 0.25140 0.51527 0.28007 0.51218 0.26465 0.47187 0.15280 1.7919 0.1257 -4.4419 4.7914 -68.2519 -81.2517 -80.9138 2.2956 -3.2816 1.8238 8.5539 -4.4458 -4.1080 2.2956 -3.2816 1.8238 27.9711 -28.8437 -32.5967 7.5873 -19.5456 -33.6875 -11.1469 -14.6452 -31.3407 -12.6070 -4101.6772 -565.2311 -431.2686 82.3214 36.5016 115.6623 -38.5605 -10.0226 -41.7368 -881.3468 -806.8142 -170.1995 -0.7855 89.8439 65.9595 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 0 172.0972 AuxInfo=1/0/N:13,12,7,6,9,8,10,11,4,5,1,2,3/CRV:7.3,8.3,11.1,13.1/rA:29O1OO1NNCCCCC3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s6;s4s6;s7;s1s5s9;s2s3s8;s5;s12;s6;s6;s7;s7;s8;s9;s9;s4;s4;s5;s12;s12;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.598404 0.000000 5.941873 2.322546 0.000000 5.327949 3.728635 2.909778 0.000000 2.329466 6.789521 6.775078 6.698488 0.000000 4.392815 3.017017 3.493195 2.497605 4.966273 0.000000 2.949466 3.789740 3.631808 3.070779 3.697136 1.543948 0.000000 5.398755 2.438172 2.502953 1.463506 6.268045 1.558313 2.603805 0.000000 2.458840 4.884928 5.076398 4.494234 2.471575 2.554526 1.545688 3.966502 0.000000 1.269746 6.049745 5.827139 5.421510 1.387820 3.917327 2.552458 5.152345 1.534934 0.000000 5.836686 1.406363 1.249864 2.515574 6.486521 2.537714 3.118202 1.544923 4.504730 5.535519 0.000000 2.870905 8.077500 7.834459 7.853816 1.473640 6.338996 4.967223 7.559292 3.870534 2.512488 7.705403 0.000000 3.872914 8.272063 7.951786 8.499070 2.512325 7.049564 5.650485 8.128023 4.782324 3.539584 7.982244 1.543353 0.000000 4.579660 3.951762 4.428443 2.703918 5.274288 1.106344 2.178520 2.152336 2.809854 4.174916 3.469933 6.640620 7.547852 0.000000 4.977227 2.660082 3.833347 3.431472 5.050915 1.106793 2.188190 2.177075 2.778621 4.248816 2.738532 6.488962 7.111629 1.789958 0.000000 2.575172 4.517028 3.849083 2.786569 4.015218 2.196997 1.105376 2.885484 2.152314 2.681640 3.559938 5.097686 5.865198 2.516265 3.110212 0.000000 3.240726 3.399968 3.029832 3.417472 3.782226 2.193765 1.108171 2.845094 2.179568 2.843436 2.766297 4.949932 5.329969 3.101876 2.571090 1.778436 0.000000 6.356495 2.560880 3.218345 2.097488 7.097964 2.158239 3.521259 1.106464 4.711782 6.028794 2.138205 8.449824 9.059580 2.431387 2.444951 3.866513 3.837269 0.000000 3.347475 4.681580 5.295736 5.107899 2.557712 2.844397 2.195300 4.288195 1.108335 2.194543 4.625102 4.027124 4.764987 3.233065 2.617021 3.081882 2.516515 4.909223 0.000000 2.869120 5.452308 5.758489 4.629147 3.047730 2.728801 2.172694 4.209915 1.109152 2.145147 5.062070 4.378319 5.515082 2.526164 3.017415 2.529145 3.087648 4.798665 1.781273 0.000000 4.648381 4.124599 2.837793 1.025252 6.218940 2.785879 2.801833 2.096435 4.247159 4.915136 2.788569 7.252847 7.851132 3.107119 3.793908 2.254454 3.035140 2.985320 4.981297 4.506074 0.000000 6.271265 4.039619 3.065072 1.024676 7.693826 3.410758 4.063906 2.099744 5.510933 6.418978 2.847051 8.824350 9.415911 3.593984 4.236288 3.766322 4.297590 2.387709 6.090403 5.644433 1.688803 0.000000 3.227453 6.587018 6.905015 6.970974 1.021513 4.964290 3.903208 6.335565 2.583433 2.080603 6.496910 2.157000 2.892511 5.305645 4.824188 4.460425 3.956966 7.067967 2.224722 3.150004 6.612909 7.966957 0.000000 3.682414 8.885786 8.806193 8.677484 2.115864 7.027575 5.756753 8.348357 4.484362 3.256852 8.586339 1.107547 2.189695 7.218268 7.112134 5.919177 5.853639 9.174935 4.547971 4.797481 8.132312 9.671196 2.504665 0.000000 2.374711 8.344463 7.834342 7.644759 2.069603 6.429651 4.984609 7.558468 4.054561 2.538239 7.791474 1.103380 2.187487 6.664743 6.760343 4.871331 5.036247 8.499431 4.485140 4.480571 6.956425 8.589324 2.991301 1.788467 0.000000 3.653015 7.676020 7.147435 7.911271 2.786185 6.673158 5.232226 7.588224 4.651297 3.463404 7.311445 2.189345 1.103726 7.279888 6.798434 5.402152 4.749988 8.570560 4.712338 5.519791 7.210655 8.774465 3.253412 3.106236 2.522958 0.000000 4.611216 8.212065 8.159858 8.886737 2.807959 7.218711 5.943933 8.340917 5.006431 4.008009 8.111026 2.205683 1.106311 7.764045 7.109552 6.343631 5.573172 9.205057 4.738050 5.763955 8.327489 9.808684 2.785035 2.566458 3.115847 1.791779 0.000000 4.586316 9.330112 8.892611 9.423356 3.459297 8.082979 6.648054 9.137496 5.788131 4.448819 8.993177 2.186793 1.105450 8.548348 8.190223 6.763902 6.338307 10.092666 5.831587 6.457891 8.720868 10.326168 3.891251 2.517828 2.540220 1.790347 1.786916 0.000000 7.073193 0.996151 2.398415 4.468549 7.165072 3.896450 4.437487 3.307649 5.502239 6.530275 1.974239 8.371001 8.384179 4.887793 3.524182 5.154409 3.833663 3.496226 5.233833 6.189378 4.744184 4.695507 6.945279 9.218287 8.675054 7.720733 8.273443 9.418283 0.000000 1.3960501 0.2719807 0.2575085 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= 159 159 159 159 159 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 30702 LenC2= 5448 LenP2D= 18060. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 2.68D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 159 159 159 159 159 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -648.441714982205 -648.368395370268 0.073319611937 -648.693611410139 -0.325216039871 -648.638045158378 0.055566251760 -648.778991504313 -0.140946345935 -648.824828612114 -0.045837107801 -648.825052339534 -0.000223727420 -648.825136604682 -0.000084265148 -648.825152084558 -0.000015479876 -648.825156025110 -0.000003940552 -648.825156002101 0.000000023008 -648.825156195331 -0.000000193230 -648.825156202666 -0.000000007335 -648.825156226382 -0.000000023716 -648.825156226736 -0.000000000354 -648.825156226759 -0.000000000023 -648.825156226748 0.000000000011 -648.825156227 17 6.462364343053e+02 -3.129622988113e+03 1.028362396707e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430782. IVT= 99284 IEndB= 99284 NGot= 939524096 MDV= 852258607 LenX= 852258607 LenY= 852231922 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.05006037e-01 4.94433257e-02 -1.74757898e+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 29 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007921913 -0.022190557 0.064999646 0.000297734 0.004583758 -0.032247745 -0.003621116 -0.046882619 0.052742272 0.002486378 0.000551388 -0.006330316 0.004871562 -0.009134508 0.013845122 -0.000795229 0.007658439 -0.007493512 -0.002218028 -0.000299869 0.006653542 -0.014417563 0.009643090 0.003112232 -0.005209365 0.002739600 -0.001114499 0.019225109 0.021756579 -0.060820124 0.000520155 0.038510026 -0.031522101 -0.000124724 0.009066505 0.006073632 0.001499724 -0.006465506 0.000762584 -0.001429448 -0.002872776 0.001172061 -0.000399080 -0.001290840 0.002156868 0.002077175 0.000234919 -0.004873781 0.000471559 0.000496325 -0.001428719 0.010090552 -0.007661649 0.004475491 0.001633498 -0.000930135 -0.000600175 -0.000742130 -0.001168488 0.001069462 0.008842237 -0.000516729 0.004362157 -0.010298193 -0.000413763 0.002851267 -0.003570397 0.003973601 -0.007806370 -0.001060706 -0.002848905 0.000324349 -0.002842284 0.003887163 -0.010857079 -0.004356928 -0.001679620 0.001134606 0.001608840 0.002447718 -0.007167857 0.005368989 -0.001335877 0.002402320 0.000013590 0.000142730 0.004124667 0.064999646 0.015046951 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -648.836950325730 -648.836966927137 -0.000016601407 -648.836966983301 -0.000000056164 -648.836966997424 -0.000000014122 -648.836967030168 -0.000000032744 -648.836967034245 -0.000000004077 -648.836967034315 -0.000000000070 -648.836967034331 -0.000000000015 -648.836967034332 -0.000000000002 -648.836967034 9 6.457478702413e+02 -3.111874577554e+03 1.019850907349e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430782. IVT= 99284 IEndB= 99284 NGot= 939524096 MDV= 852258607 LenX= 852258607 LenY= 852231922 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= 13203 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.813089 -18.770475 -18.724730 -14.024772 -13.977875 -10.034079 -9.995498 -9.951438 -9.932824 -9.908847 -9.901373 -9.895955 -9.892283 -1.017772 -0.938528 -0.937803 -0.839069 -0.815495 -0.726317 -0.692050 -0.669022 -0.618348 -0.576688 -0.551907 -0.529764 -0.519055 -0.465563 -0.454036 -0.444009 -0.423484 -0.422168 -0.412210 -0.399084 -0.393157 -0.382136 -0.366102 -0.360600 -0.351120 -0.339484 -0.336065 -0.330941 -0.314407 -0.308259 -0.299883 -0.295544 -0.288591 -0.278054 -0.235547 -0.212789 -0.196850 -0.187724 -0.054099 -0.016599 0.032699 0.049324 0.061730 0.094890 0.100996 0.104617 0.108935 0.115374 0.126175 0.133785 0.139757 0.152901 0.158359 0.162027 0.166717 0.169886 0.172526 0.189442 0.193392 0.197299 0.200870 0.205660 0.208357 0.223374 0.227247 0.241963 0.256374 0.262998 0.274086 0.280376 0.293644 0.298849 0.305273 0.323585 0.336334 0.358558 0.362146 0.375165 0.389338 0.403897 0.408592 0.415003 0.422076 0.434457 0.442422 0.465106 0.469426 0.475052 0.494690 0.513299 0.521418 0.528098 0.572992 0.588070 0.613937 0.628594 0.639416 0.651350 0.662400 0.727437 0.747039 0.782346 0.800348 0.802446 0.813659 0.839803 0.842806 0.862275 0.866405 0.894097 0.921244 0.934486 0.944771 0.962774 0.981290 1.004829 1.017586 1.032028 1.041227 1.066959 1.071653 1.086191 1.091500 1.116607 1.138029 1.168135 1.216646 1.236711 1.284709 1.325324 1.408140 1.425681 1.452482 1.600479 1.689923 1.699510 22.381009 22.456357 22.517958 22.557794 22.603818 22.620599 22.658534 22.675276 31.478527 31.481074 41.450967 41.529568 41.566312 29.116283 29.117098 29.117793 22.046020 22.049141 15.957008 15.958178 15.958908 15.959448 15.956254 15.957361 15.957819 15.957411 2.510434 2.854343 2.446885 2.105926 1.766236 1.438437 1.505420 1.560495 1.608426 1.566863 1.591643 1.598214 1.476565 1.218886 1.349310 1.256648 1.781141 1.367756 1.742299 1.292655 1.235587 1.531170 1.417319 1.374572 1.674618 1.647269 1.746358 1.515844 1.437325 1.188255 1.373327 1.455655 1.389207 2.269906 2.405319 1.988850 2.324345 1.751707 2.292322 2.116449 1.551705 1.228575 1.282081 1.112812 1.161897 1.196847 1.195367 1.366889 1.500840 1.537734 1.222958 2.044570 0.809513 1.347842 1.384280 1.392088 1.246014 1.376227 1.478944 1.379128 1.331425 1.445269 1.390617 1.876892 1.324535 1.510630 1.192187 1.597713 1.816426 1.402282 1.640208 1.268633 1.503208 1.479367 1.864396 1.942552 2.075886 1.911129 2.412225 2.280623 2.443642 1.889911 1.874253 2.024096 1.748835 1.794566 2.484751 2.388348 2.797728 2.212858 3.201913 2.093316 2.099206 2.435649 2.217244 2.108447 2.364282 2.486327 2.233621 2.391163 2.520599 2.634634 2.449934 2.706808 2.765437 2.873223 2.781237 2.769488 2.888818 2.994518 2.863551 2.796521 2.848465 2.938495 2.985997 2.850624 2.848757 2.882564 2.726816 2.773840 2.610715 2.677054 2.639316 2.675075 2.663957 2.741320 2.864545 2.823001 2.798755 2.828684 3.518859 3.437051 2.798139 4.818122 5.166550 5.168421 57.407414 57.404544 57.408479 57.409726 57.400569 57.379423 57.387815 57.373501 80.073969 80.073637 105.854433 105.842178 105.845326 6.457478702413D+02 PT1845.300S Thu Nov 9 00:09:04 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 27 28 29 O O O N N C C C C C C C C H H H H H H H H H H H H H H H H -0.234681 -0.416240 -0.199360 -0.542660 -0.386673 -0.381753 -0.378036 -0.210275 -0.557740 0.253132 0.107077 -0.340586 -0.670202 0.228108 0.213338 0.228623 0.229420 0.256611 0.217822 0.240377 0.274159 0.273852 0.287110 0.212897 0.255423 0.237094 0.204658 0.223168 0.375337 0.00000 -10.03408 -9.99550 -9.95144 -9.93282 -9.90885 -9.90137 -9.89596 -9.89228 -1.01777 -0.93853 -0.93780 -0.83907 -0.81549 -0.72632 -0.69205 -0.66902 -0.61835 -0.57669 -0.55191 -0.52976 -0.51906 -0.46556 -0.45404 -0.44401 -0.42348 -0.42217 -0.41221 -0.39908 -0.39316 -0.38214 -0.36610 -0.36060 -0.35112 -0.33948 -0.33606 -0.33094 -0.31441 -0.30826 -0.29988 -0.29554 -0.28859 -0.27805 -0.23555 -0.21279 -0.19685 -0.18772 -0.05410 -0.01660 0.03270 0.04932 0.06173 0.09489 0.10100 0.10462 0.10894 0.11537 0.12617 0.13379 0.13976 0.15290 0.15836 0.16203 0.16672 0.16989 0.17253 0.18944 0.19339 0.19730 0.20087 0.20566 0.20836 0.22337 0.22725 0.24196 0.25637 0.26300 0.27409 0.28038 0.29364 0.29885 0.30527 0.32359 0.33633 0.35856 0.36215 0.37516 0.38934 0.40390 0.40859 0.41500 0.42208 0.43446 0.44242 0.46511 0.46943 0.47505 0.49469 0.51330 0.52142 0.52810 0.57299 0.58807 0.61394 0.62859 0.63942 0.65135 0.66240 0.72744 0.74704 0.78235 0.80035 0.80245 0.81366 0.83980 0.84281 0.86228 0.86640 0.89410 0.92124 0.93449 0.94477 0.96277 0.98129 1.00483 1.01759 1.03203 1.04123 1.06696 1.07165 1.08619 1.09150 1.11661 1.13803 1.16814 1.21665 1.23671 1.28471 1.32532 1.40814 1.42568 1.45248 1.60048 1.68992 1.69951 22.38101 22.45636 22.51796 22.55779 22.60382 22.62060 22.65853 22.67528 31.47853 31.48107 41.45097 41.52957 41.56631 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.81309 -18.77047 -18.72473 -14.02477 -13.97787 -10.03408 -9.99550 -9.95144 -9.93282 -9.90885 -9.90137 -9.89596 -9.89228 -1.01777 -0.93853 -0.93780 -0.83907 -0.81549 -0.72632 -0.69205 -0.66902 -0.61835 -0.57669 -0.55191 -0.52976 -0.51906 -0.46556 -0.45404 -0.44401 -0.42348 -0.42217 -0.41221 -0.39908 -0.39316 -0.38214 -0.36610 -0.36060 -0.35112 -0.33948 -0.33606 -0.33094 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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 29 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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|29 H 1S|2S 1.13251 0.85921 0.97234 0.85532 1.28025 1.06779 1.03139 0.45886 0.39714 0.21992 1.13238 0.85937 0.95399 0.88816 1.26014 1.12075 1.06102 0.51329 0.34054 0.29047 1.13255 0.85914 0.97856 0.84471 1.01794 1.13388 1.22185 0.37821 0.26864 0.39278 1.15929 0.83117 0.83203 0.77018 0.96508 1.21526 0.90410 0.16960 0.54428 0.16886 1.15920 0.83115 0.82694 0.70525 0.97981 1.15033 0.97218 0.13893 0.45830 0.15408 1.17431 0.81419 0.72557 0.62869 0.83622 0.90277 0.91662 0.02232 0.17486 0.15713 1.17427 0.81427 0.72245 0.62564 0.84034 0.90015 0.92545 0.03813 0.16852 0.17737 1.17436 0.81408 0.73079 0.60651 0.92565 0.85609 0.81274 0.16371 0.09623 0.03159 1.17427 0.81416 0.72384 0.66312 0.86491 0.91423 0.89680 0.09275 0.21052 0.17958 1.17459 0.81408 0.79014 0.24826 0.86818 0.74251 0.85442 0.06984 0.15642 0.03225 1.17477 0.81382 0.81448 0.27419 0.69398 0.92888 0.77480 0.19100 0.10610 0.09505 1.17430 0.81434 0.73232 0.61660 0.80080 0.87982 0.95500 0.08484 0.08476 0.19387 1.17426 0.81439 0.72743 0.67341 0.92610 0.86466 0.91339 0.23062 0.12516 0.20389 0.51112 0.26397 0.51208 0.27758 0.51010 0.24725 0.51382 0.26648 0.51239 0.23047 0.51381 0.28325 0.50735 0.25893 0.49872 0.21450 0.50224 0.22085 0.49784 0.20949 0.51456 0.27276 0.50677 0.23412 0.50902 0.25370 0.51073 0.28834 0.50889 0.27239 0.47331 0.15114 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 29 O O O N N C C C C C C C C H H H H H H H H H H H H H H H H -0.274729 -0.420110 -0.228266 -0.559846 -0.376182 -0.352672 -0.386578 -0.211757 -0.534181 0.249307 0.132940 -0.336662 -0.653303 0.224910 0.210343 0.242652 0.219700 0.257139 0.202943 0.233722 0.286780 0.276903 0.292673 0.212680 0.259108 0.237283 0.200933 0.218724 0.375546 0.00000 3.51845406e-01 1.21541336e-02 -1.83234165e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8943 0.0309 -4.6573 4.7425 -65.4472 -81.8364 -81.1700 -1.4782 -6.7174 0.6341 10.7040 -5.6852 -5.0188 -1.4782 -6.7174 0.6341 4.9492 -23.4212 -34.4971 1.8081 -14.8957 -28.7438 -21.0142 -23.9511 -27.6426 -17.8287 -3992.0279 -614.2022 -460.7102 8.8486 -58.5450 54.3354 -46.4253 -58.7599 -57.4248 -875.0944 -800.0314 -179.2611 8.5265 65.0337 53.4100 0 -648.836967 4.332E-9 2.596E-5 7.9581397,-4.2268073,-3.7313324,-1.0989774,-4.9942006,0.4714377 C01 [X(C8H16N2O3)] 0.3518454 0.0121541 -1.8323416 @ 0.000006458 0.000000894 -0.000063753 0.000007856 0.000005553 -0.000026700 0.000009609 0.000013664 0.000018754 0.000008810 -0.000030072 0.000001518 0.000007177 0.000036008 -0.000029251 -0.000036251 0.000001837 -0.000005334 0.000001938 0.000023279 0.000003806 0.000052398 0.000106921 0.000000830 -0.000011124 -0.000017779 -0.000017497 -0.000022245 -0.000014686 0.000126868 -0.000030169 -0.000100147 -0.000005012 0.000015016 -0.000020731 0.000012631 0.000004848 0.000026859 0.000013448 -0.000000301 -0.000006352 0.000001353 -0.000002693 0.000000376 0.000002670 -0.000011859 -0.000000556 -0.000001468 -0.000001951 -0.000008696 -0.000005724 -0.000000885 -0.000034418 0.000005585 0.000005720 0.000000866 0.000004312 0.000002297 0.000007202 -0.000000846 0.000005171 -0.000012786 0.000013274 -0.000013199 0.000013186 -0.000001448 0.000004398 -0.000002627 -0.000011937 -0.000006077 0.000005796 0.000000320 0.000002265 0.000006344 -0.000017040 -0.000008096 -0.000004683 0.000002571 0.000001592 0.000002947 -0.000015911 0.000009747 -0.000004676 0.000003023 -0.000000451 0.000006475 -0.000009042 172.0972 AuxInfo=1/0/N:13,12,7,6,9,8,10,11,4,5,1,2,3/CRV:7.3,8.3,11.1,13.1/rA:29O1OO1NNCCCCC3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s6;s4s6;s7;s1s5s9;s2s3s8;s5;s12;s6;s6;s7;s7;s8;s9;s9;s4;s4;s5;s12;s12;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000194789 EM64L-G09RevD.01 9-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C8H16N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 172.0972 0 1 AuxInfo=1/0/N:13,12,7,6,9,8,10,11,4,5,1,2,3/CRV:7.3,8.3,11.1,13.1/rA:29O1OO1NNCCCCC3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s6;s4s6;s7;s1s5s9;s2s3s8;s5;s12;s6;s6;s7;s7;s8;s9;s9;s4;s4;s5;s12;s12;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32513.inp" -scrdir="/scratch/" chk=000194789-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 000194789 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 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 1 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 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| 0.000215 0.000056 0.108078 0.032023 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.757957e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 797.4388264443 162 376 162 51 51 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 29 29 29 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 0 172.0972 AuxInfo=1/0/N:13,12,7,6,9,8,10,11,4,5,1,2,3/CRV:7.3,8.3,11.1,13.1/rA:29O1OO1NNCCCCC3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s6;s4s6;s7;s1s5s9;s2s3s8;s5;s12;s6;s6;s7;s7;s8;s9;s9;s4;s4;s5;s12;s12;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.598403 0.000000 5.941872 2.322546 0.000000 5.327949 3.728634 2.909779 0.000000 2.329466 6.789521 6.775078 6.698488 0.000000 4.392815 3.017017 3.493195 2.497605 4.966273 0.000000 2.949466 3.789740 3.631808 3.070779 3.697137 1.543949 0.000000 5.398755 2.438172 2.502954 1.463506 6.268045 1.558313 2.603805 0.000000 2.458840 4.884928 5.076398 4.494234 2.471575 2.554526 1.545688 3.966502 0.000000 1.269747 6.049744 5.827139 5.421510 1.387819 3.917327 2.552458 5.152344 1.534934 0.000000 5.836686 1.406363 1.249864 2.515574 6.486521 2.537714 3.118202 1.544923 4.504731 5.535518 0.000000 2.870905 8.077499 7.834459 7.853816 1.473640 6.338996 4.967223 7.559292 3.870534 2.512488 7.705403 0.000000 3.872914 8.272063 7.951786 8.499070 2.512325 7.049564 5.650485 8.128023 4.782324 3.539584 7.982243 1.543353 0.000000 4.579660 3.951762 4.428443 2.703919 5.274288 1.106344 2.178520 2.152336 2.809854 4.174915 3.469933 6.640619 7.547851 0.000000 4.977227 2.660082 3.833347 3.431471 5.050916 1.106792 2.188190 2.177074 2.778622 4.248816 2.738531 6.488963 7.111629 1.789957 0.000000 2.575172 4.517028 3.849083 2.786568 4.015218 2.196997 1.105376 2.885484 2.152314 2.681640 3.559938 5.097686 5.865198 2.516265 3.110212 0.000000 3.240726 3.399968 3.029832 3.417472 3.782226 2.193765 1.108171 2.845094 2.179568 2.843435 2.766297 4.949932 5.329968 3.101876 2.571090 1.778436 0.000000 6.356496 2.560880 3.218346 2.097487 7.097965 2.158240 3.521260 1.106464 4.711782 6.028795 2.138205 8.449825 9.059580 2.431388 2.444951 3.866513 3.837270 0.000000 3.347475 4.681579 5.295735 5.107898 2.557712 2.844397 2.195300 4.288194 1.108335 2.194543 4.625101 4.027125 4.764987 3.233064 2.617021 3.081882 2.516515 4.909224 0.000000 2.869120 5.452308 5.758489 4.629147 3.047730 2.728800 2.172693 4.209914 1.109152 2.145147 5.062070 4.378319 5.515082 2.526163 3.017415 2.529145 3.087648 4.798665 1.781273 0.000000 4.648381 4.124599 2.837793 1.025253 6.218940 2.785880 2.801833 2.096436 4.247159 4.915136 2.788569 7.252847 7.851132 3.107119 3.793908 2.254454 3.035141 2.985321 4.981297 4.506074 0.000000 6.271265 4.039620 3.065072 1.024676 7.693826 3.410758 4.063905 2.099744 5.510933 6.418977 2.847051 8.824350 9.415911 3.593984 4.236287 3.766322 4.297591 2.387710 6.090403 5.644433 1.688803 0.000000 3.227453 6.587017 6.905015 6.970974 1.021514 4.964289 3.903208 6.335564 2.583433 2.080603 6.496910 2.157000 2.892512 5.305644 4.824188 4.460426 3.956966 7.067967 2.224721 3.150004 6.612909 7.966957 0.000000 3.682414 8.885786 8.806193 8.677484 2.115864 7.027575 5.756753 8.348357 4.484362 3.256853 8.586339 1.107547 2.189695 7.218268 7.112134 5.919178 5.853639 9.174936 4.547971 4.797482 8.132313 9.671196 2.504666 0.000000 2.374710 8.344462 7.834341 7.644758 2.069602 6.429651 4.984609 7.558467 4.054560 2.538239 7.791473 1.103380 2.187487 6.664743 6.760343 4.871331 5.036247 8.499431 4.485139 4.480571 6.956425 8.589323 2.991301 1.788468 0.000000 3.653016 7.676020 7.147435 7.911271 2.786185 6.673158 5.232227 7.588224 4.651297 3.463404 7.311445 2.189346 1.103726 7.279888 6.798435 5.402153 4.749989 8.570560 4.712338 5.519792 7.210655 8.774465 3.253413 3.106237 2.522959 0.000000 4.611215 8.212064 8.159858 8.886736 2.807959 7.218710 5.943932 8.340917 5.006431 4.008009 8.111026 2.205683 1.106310 7.764045 7.109552 6.343632 5.573171 9.205057 4.738050 5.763955 8.327488 9.808684 2.785036 2.566458 3.115847 1.791778 0.000000 4.586316 9.330111 8.892611 9.423356 3.459296 8.082979 6.648054 9.137496 5.788131 4.448819 8.993177 2.186793 1.105450 8.548347 8.190223 6.763902 6.338307 10.092666 5.831587 6.457890 8.720867 10.326167 3.891251 2.517829 2.540220 1.790346 1.786916 0.000000 7.073193 0.996151 2.398415 4.468549 7.165073 3.896451 4.437488 3.307649 5.502239 6.530275 1.974239 8.371001 8.384179 4.887793 3.524182 5.154409 3.833664 3.496227 5.233833 6.189378 4.744184 4.695507 6.945279 9.218287 8.675054 7.720733 8.273443 9.418283 0.000000 C8H16N2O3 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 0 172.0972 AuxInfo=1/0/N:13,12,7,6,9,8,10,11,4,5,1,2,3/CRV:7.3,8.3,11.1,13.1/rA:29O1OO1NNCCCCC3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s6;s4s6;s7;s1s5s9;s2s3s8;s5;s12;s6;s6;s7;s7;s8;s9;s9;s4;s4;s5;s12;s12;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3960500 0.2719807 0.2575085 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 30702 LenC2= 5448 LenP2D= 18060. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 2.68D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 159 159 159 159 159 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -648.447225304845 -648.556195052321 -0.108969747477 -648.627146389804 -0.070951337483 -648.031681226318 0.595465163486 -648.795242634360 -0.763561408043 -648.833307241354 -0.038064606994 -648.836613881405 -0.003306640051 -648.836825621691 -0.000211740286 -648.836860763732 -0.000035142040 -648.836867269984 -0.000006506253 -648.836926924222 -0.000059654238 -648.836927055985 -0.000000131762 -648.836927021727 0.000000034258 -648.836927078800 -0.000000057074 -648.836927085918 -0.000000007118 -648.836927086036 -0.000000000118 -648.836927086067 -0.000000000031 -648.836927086063 0.000000000004 -648.836927086 18 6.457479804361e+02 -3.111874843528e+03 1.019851109562e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431054. IVT= 99556 IEndB= 99556 NGot= 939524096 MDV= 852258335 LenX= 852258335 LenY= 852231650 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= 13203 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89340053. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 6.29D-15 1.11D-09 XBig12= 1.34D+02 5.15D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 6.29D-15 1.11D-09 XBig12= 9.28D+01 3.06D+00. 87 vectors produced by pass 2 Test12= 6.29D-15 1.11D-09 XBig12= 1.40D-01 3.95D-02. 87 vectors produced by pass 3 Test12= 6.29D-15 1.11D-09 XBig12= 6.00D-05 6.77D-04. 45 vectors produced by pass 4 Test12= 6.29D-15 1.11D-09 XBig12= 4.36D-09 5.22D-06. 4 vectors produced by pass 5 Test12= 6.29D-15 1.11D-09 XBig12= 2.47D-13 4.23D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 397 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 128.017 -7.060 101.289 0.601 -5.258 101.943 164.876 -12.539 165.020 4.145 -22.049 206.040 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1111.200S Thu Nov 9 00:13:53 2017 -18.81309 -18.77047 -18.72473 -14.02477 -13.97787 -10.03407 -9.99550 -9.95143 -9.93282 -9.90884 -9.90137 -9.89595 -9.89228 -1.01777 -0.93852 -0.93780 -0.83907 -0.81549 -0.72632 -0.69205 -0.66902 -0.61835 -0.57669 -0.55191 -0.52976 -0.51905 -0.46556 -0.45403 -0.44401 -0.42348 -0.42217 -0.41221 -0.39908 -0.39316 -0.38213 -0.36610 -0.36060 -0.35112 -0.33948 -0.33606 -0.33094 -0.31441 -0.30826 -0.29988 -0.29554 -0.28859 -0.27805 -0.23554 -0.21279 -0.19685 -0.18772 -0.05410 -0.01661 0.03270 0.04933 0.06174 0.09490 0.10100 0.10464 0.10894 0.11538 0.12618 0.13380 0.13976 0.15291 0.15837 0.16203 0.16672 0.16989 0.17253 0.18945 0.19340 0.19730 0.20088 0.20567 0.20838 0.22339 0.22729 0.24199 0.25644 0.26300 0.27409 0.28039 0.29365 0.29885 0.30528 0.32360 0.33635 0.35858 0.36217 0.37518 0.38934 0.40390 0.40862 0.41505 0.42210 0.43447 0.44241 0.46502 0.46942 0.47508 0.49469 0.51331 0.52142 0.52813 0.57300 0.58805 0.61394 0.62860 0.63942 0.65136 0.66240 0.72744 0.74704 0.78233 0.80037 0.80245 0.81368 0.83980 0.84280 0.86227 0.86641 0.89410 0.92125 0.93448 0.94478 0.96278 0.98130 1.00483 1.01759 1.03204 1.04123 1.06696 1.07164 1.08619 1.09151 1.11661 1.13804 1.16814 1.21666 1.23672 1.28471 1.32536 1.40815 1.42568 1.45249 1.60051 1.68993 1.69951 22.38101 22.45636 22.51796 22.55780 22.60382 22.62061 22.65854 22.67528 31.47853 31.48108 41.45097 41.52957 41.56631 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 29 O O O N N C C C C C C C C H H H H H H H H H H H H H H H H -0.274727 -0.420119 -0.228319 -0.559908 -0.376264 -0.352807 -0.386646 -0.211521 -0.533886 0.249252 0.132955 -0.336579 -0.653266 0.224922 0.210386 0.242648 0.219695 0.257106 0.202890 0.233652 0.286776 0.276902 0.292666 0.212666 0.259079 0.237269 0.200926 0.218716 0.375537 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O N N C C C C C C C C -0.274727 -0.044582 -0.228319 0.003770 -0.083598 0.082501 0.075696 0.045586 -0.097344 0.249252 0.132955 0.135165 0.003644 0.00000 -3.38612444e-01 1.01740746e+00 -1.52701195e+00 1.28016567e+02 -7.06014803e+00 1.01289350e+02 6.00554386e-01 -5.25837064e+00 1.01943271e+02 -13.2425 -4.1051 -0.0010 -0.0006 -0.0003 8.1987 11.7604 23.4954 32.6254 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 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|A|A|A 11.5345 23.3748 32.4924 40.7643 64.5164 75.4720 111.8126 138.1311 173.8546 190.8736 217.6744 239.5712 279.3200 301.1629 327.2653 365.0004 415.6858 442.5050 493.7259 558.5739 569.9144 599.3646 626.9842 669.0319 687.6521 719.6820 742.0656 771.0202 786.7156 856.0070 881.2392 915.8587 941.1609 1017.8943 1022.7384 1048.8266 1067.3002 1078.7215 1104.4009 1132.3328 1146.9617 1155.4915 1195.8955 1215.8738 1235.0437 1265.4387 1273.4219 1281.3675 1303.6037 1306.7607 1341.6241 1356.0449 1358.4051 1366.1879 1388.6611 1443.9779 1452.3178 1463.9065 1472.2022 1479.3599 1480.6135 1492.2130 1619.1255 1653.5929 1658.8773 2969.7753 2981.0351 2983.1919 2991.5687 2995.4862 3021.4409 3022.8290 3046.5695 3064.2160 3070.7213 3083.1995 3096.8313 3462.5193 3499.4168 3548.7962 3580.4982 3.6010 4.7196 5.4470 4.4985 3.8119 4.1455 2.0076 3.2314 2.6304 1.1734 1.6572 2.3913 3.1690 2.6709 2.8985 3.4995 3.2805 2.6723 2.7354 1.4331 2.0945 2.4469 1.5917 1.7178 3.5051 3.4444 1.3344 2.1367 1.4826 1.7477 2.1594 2.7266 2.9766 2.9499 2.5765 2.6540 2.0176 2.4067 1.9096 1.4950 1.7754 1.5313 2.1512 1.6501 1.5024 1.5106 1.4013 1.1492 1.3671 1.1880 1.3987 1.3490 1.3838 1.5601 1.2180 1.1014 1.0793 1.1313 1.0608 1.0930 1.0753 1.6834 6.2787 1.5634 2.5614 1.0589 1.0363 1.0631 1.0658 1.0607 1.0842 1.0964 1.1012 1.0977 1.1037 1.0974 1.1015 1.0456 1.0641 1.0773 1.0966 0.0003 0.0015 0.0034 0.0044 0.0093 0.0139 0.0148 0.0363 0.0468 0.0252 0.0463 0.0809 0.1457 0.1427 0.1829 0.2747 0.3340 0.3083 0.3929 0.2634 0.4008 0.5179 0.3686 0.4530 0.9765 1.0511 0.4329 0.7484 0.5407 0.7545 0.9880 1.3475 1.5535 1.8008 1.5879 1.7201 1.3541 1.6500 1.3723 1.1294 1.3761 1.2046 1.8126 1.4373 1.3502 1.4252 1.3388 1.1118 1.3688 1.1953 1.4834 1.4615 1.5045 1.7157 1.3839 1.3531 1.3412 1.4284 1.3547 1.4093 1.3889 2.2085 9.6980 2.5187 4.1530 5.5023 5.4256 5.5744 5.6198 5.6077 5.8313 5.9026 6.0220 6.0727 6.1315 6.1466 6.2242 7.3861 7.6776 7.9939 8.2832 2.2037 0.2661 1.8479 5.9221 0.0348 3.5936 0.3707 4.3957 11.9105 61.4327 3.2586 8.0640 0.7196 2.2066 32.9057 11.2259 18.9945 9.8444 16.1040 87.6393 71.4501 19.6210 81.4156 236.2325 0.3985 10.3820 24.4267 9.1917 6.7014 4.1200 1.1739 5.7698 8.1895 116.8402 123.0675 11.9830 8.4828 2.1381 9.9537 2.1412 13.9467 20.8818 17.7437 48.2421 19.8385 29.3458 16.4874 46.8441 14.9390 0.6461 5.6000 4.3954 1.0213 2.9646 16.9917 7.4455 7.8604 61.3839 22.6216 11.6056 12.2130 166.6841 146.1936 13.3755 250.7855 15.9028 28.8197 12.7196 52.1407 34.9141 27.0452 13.2950 1.1575 11.3186 48.9575 36.7631 34.7209 1.4605 10.7937 12.5301 2.9207 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.07 0.13 0.11 -0.02 0.03 0.06 0.12 -0.10 0.05 0.03 -0.07 -0.11 -0.04 -0.05 0.04 -0.01 0.05 -0.03 0.01 0.04 0.00 0.01 -0.01 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