Gaussian 09 GINC-KIMIK2022 CBGUSER 000290770 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 240.12809999999985 0 1 AuxInfo=1/0/N:15,16,13,14,17,12,8,9,18,10,11,7,6,4,5,2,3,1/E:(1,2)(3,4)(7,8)(10,11)(16,17)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1,17.1/rA:28OO1O1OO1NNC3C3C3C3CC3C3C3C3CC3HHHHHHHHHH/rB:;;;;;s1;;s8;s2s6s8;s3s6s9;s1s6;s8;s9;s13;s14s15;s7;s4s5s17;s12;s12;s13;s14;s15;s16;s7;s17;s17;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11561.inp" -scrdir="/scratch/" chk=000290770.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 000290770 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 0 0 0 0 0 2 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 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 R29 1 1 2 3 4 4 5 6 6 6 7 7 8 8 8 9 9 12 12 13 13 14 14 15 15 16 17 17 17 7 12 10 11 18 28 18 10 11 12 17 25 9 10 13 11 14 19 20 15 21 16 22 16 23 24 18 26 27 1.4213 1.4643 1.2044 1.2003 1.3792 0.9937 1.2058 1.4412 1.4529 1.4729 1.4915 1.0307 1.4224 1.5026 1.3781 1.5 1.3782 1.1113 1.1152 1.4157 1.0909 1.4156 1.091 1.39 1.0915 1.0915 1.5114 1.1129 1.1276 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 18 10 10 11 1 1 17 9 9 10 8 8 11 2 2 6 3 3 6 1 1 1 6 6 19 8 8 15 9 9 16 13 13 16 14 14 15 7 7 7 18 18 26 4 4 5 1 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 12 28 11 12 12 17 25 25 10 13 13 11 14 14 6 8 8 6 9 9 6 19 20 19 20 20 15 21 21 16 22 22 16 23 23 15 24 24 18 26 27 26 27 27 5 17 17 109.9724 112.8955 111.9761 125.4045 122.3504 109.7398 100.2437 110.2727 109.0294 121.2296 129.7408 108.9263 121.2715 129.8013 125.2921 129.6495 105.0565 123.8639 131.1871 104.9336 104.8088 105.6319 111.7077 109.8961 111.6782 112.6693 117.6623 121.4546 120.8831 117.6412 121.4826 120.8763 121.0993 118.8852 120.0154 121.096 118.8803 120.0238 106.8518 112.6851 112.7564 110.4564 107.7368 106.2849 119.914 108.6519 131.4216 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 7 7 7 28 28 11 11 12 12 10 10 12 12 10 10 10 11 11 11 1 1 1 25 25 25 10 10 13 13 9 9 13 13 9 9 10 10 8 8 14 14 8 8 11 11 8 8 21 21 9 9 22 22 13 13 23 23 7 7 26 26 27 27 1 1 1 1 1 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 7 7 12 12 12 18 18 10 10 10 10 11 11 11 11 12 12 12 12 12 12 17 17 17 17 17 17 9 9 9 9 10 10 10 10 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 17 25 6 19 20 5 17 2 8 2 8 3 9 3 9 1 19 20 1 19 20 18 26 27 18 26 27 11 14 11 14 2 6 2 6 15 21 15 21 3 6 3 6 16 22 16 22 16 23 16 23 15 24 15 24 14 24 14 24 4 5 4 5 4 5 86.2196 -157.7446 -136.8578 107.0701 -15.7603 0.6756 -178.1818 176.645 -2.8999 2.5126 -177.0323 -178.6771 2.606 -4.3377 176.9453 71.1945 -175.721 -49.9225 -102.3621 10.7224 136.5208 -112.3957 126.1103 5.7842 138.0951 16.6011 -103.725 -0.5089 179.7884 179.6093 -0.0934 -177.4763 2.0412 2.3923 -178.0902 0.1106 -179.8553 -179.7442 0.29 -179.7999 -1.2156 -0.1306 178.4536 -0.008 179.9929 -179.642 0.3589 -0.0308 179.9804 179.9352 -0.0535 0.0876 -179.9444 -179.9133 0.0547 -0.0696 179.9628 179.919 -0.0486 -134.5676 46.7531 -11.674 169.6467 104.0179 -74.6613 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 151 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 43186 LenC2= 7273 LenP2D= 24149. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 6.53D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00049 0.00129 0.00591 0.00875 0.00983 0.01132 0.01261 0.01616 0.01721 0.01928 0.01988 0.02049 0.02066 0.02099 0.02129 0.02195 0.02219 0.03557 0.04034 0.04185 0.04513 0.06116 0.06568 0.07604 0.07760 0.09495 0.11271 0.12327 0.13570 0.14341 0.15250 0.15958 0.15993 0.16003 0.16027 0.20840 0.21409 0.22013 0.22646 0.22982 0.23987 0.24606 0.24854 0.25043 0.25285 0.25571 0.26083 0.26624 0.29186 0.30875 0.31217 0.31370 0.31763 0.32118 0.32498 0.32773 0.34590 0.34640 0.34693 0.34702 0.34791 0.35576 0.36998 0.38062 0.38672 0.39820 0.40805 0.42419 0.43371 0.45966 0.47141 0.47535 0.47819 0.48803 0.49931 0.88126 0.99233 1.03154 RFO step: Lambda=-7.81103688D-09. 1 2 0.00150498 0.00000089 0.00000035 0.00000001 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 R29 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 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 2.83245 2.82640 2.36616 2.36807 2.65097 1.88079 2.35270 2.71070 2.70918 2.72735 2.78896 1.95778 2.67622 2.83044 2.65162 2.82865 2.65204 2.08342 2.08234 2.68089 2.06822 2.68100 2.06820 2.68115 2.06971 2.06974 2.87984 2.09336 2.09946 1.87600 1.90874 1.95251 2.17049 2.15727 1.87780 1.79948 1.91875 1.89821 2.11979 2.26518 1.89585 2.11918 2.26815 2.18755 2.25777 1.83780 2.18230 2.26045 1.84034 1.85102 1.90159 1.90780 1.91457 1.93146 1.95430 2.05191 2.10728 2.12399 2.05191 2.10765 2.12363 2.11165 2.08867 2.08287 2.11193 2.08831 2.08295 1.95186 1.88778 1.98313 1.88276 1.88123 1.87316 2.14059 1.90447 2.23812 2.10043 -2.15520 2.94606 0.88636 -1.25431 0.01730 -3.12231 -3.13999 -0.00970 0.08115 -3.07175 3.13786 0.00937 -0.08257 3.07213 1.52388 -2.70824 -0.54334 -1.52906 0.52200 2.68690 -1.38725 2.82516 0.74738 2.94833 0.87755 -1.20023 -0.00058 -3.13916 3.13906 0.00048 3.13577 0.00610 -0.00367 -3.13333 0.00183 -3.14008 3.14102 -0.00088 -3.13285 -0.00518 0.00539 3.13306 -0.00239 3.13997 -3.14026 0.00210 -0.00219 3.13950 3.13971 -0.00178 0.00200 -3.13953 -3.14036 0.00129 0.00029 -3.14136 -3.14141 0.00013 -3.11785 0.02586 -1.04409 2.09962 0.97346 -2.16601 0.00002 -0.00001 0.00001 -0.00002 -0.00003 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00005 0.00000 -0.00002 -0.00008 -0.00001 0.00003 -0.00003 0.00003 0.00000 0.00007 0.00002 0.00000 0.00003 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00006 0.00002 0.00001 0.00007 -0.00006 -0.00005 -0.00003 -0.00008 -0.00001 -0.00002 0.00003 0.00001 0.00002 -0.00004 0.00003 -0.00004 0.00000 -0.00002 0.00003 -0.00001 0.00011 -0.00013 0.00004 0.00007 -0.00007 -0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00004 -0.00004 -0.00003 0.00006 0.00001 0.00004 0.00000 0.00003 -0.00003 0.00016 0.00004 -0.00170 -0.00177 -0.00170 0.00006 0.00009 0.00010 0.00007 -0.00011 -0.00013 -0.00009 -0.00008 0.00012 0.00013 0.00078 0.00073 0.00070 0.00055 0.00049 0.00047 0.00030 0.00027 0.00026 0.00040 0.00037 0.00036 -0.00001 -0.00002 0.00000 -0.00001 -0.00006 -0.00004 -0.00007 -0.00005 0.00001 -0.00001 0.00002 0.00000 0.00007 0.00005 0.00007 0.00006 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00006 0.00009 0.00003 0.00006 0.00011 0.00015 0.00006 -0.00006 0.00001 -0.00001 -0.00003 0.00000 -0.00001 -0.00004 0.00001 0.00003 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00003 0.00001 -0.00001 0.00000 0.00002 -0.00004 -0.00005 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00004 -0.00001 0.00001 0.00006 0.00001 -0.00003 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00004 -0.00008 0.00005 -0.00007 0.00005 -0.00001 0.00000 0.00001 0.00000 -0.00007 -0.00010 -0.00008 -0.00013 -0.00009 0.00003 -0.00006 -0.00001 0.00006 0.00000 0.00007 -0.00002 -0.00007 -0.00003 -0.00008 0.00013 0.00012 0.00014 0.00014 0.00014 0.00015 0.00010 0.00020 0.00023 0.00017 0.00028 0.00031 -0.00001 -0.00003 0.00001 -0.00001 0.00005 -0.00003 0.00002 -0.00006 -0.00002 0.00001 0.00001 0.00003 -0.00001 0.00005 0.00002 0.00007 0.00001 0.00002 -0.00002 0.00000 0.00005 0.00001 0.00002 -0.00002 0.00002 -0.00001 0.00000 -0.00003 -0.00005 -0.00002 -0.00001 0.00002 -0.00043 -0.00052 -0.00055 -0.00063 -0.00056 -0.00065 0.00007 -0.00001 0.00001 -0.00003 -0.00011 0.00000 0.00003 -0.00007 0.00004 0.00003 0.00007 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00010 0.00003 -0.00001 0.00006 -0.00004 -0.00009 -0.00008 -0.00007 -0.00002 -0.00003 0.00004 0.00000 0.00004 -0.00004 0.00002 -0.00004 0.00002 -0.00003 0.00003 0.00000 0.00007 -0.00014 0.00006 0.00013 -0.00006 -0.00004 -0.00001 0.00003 -0.00002 -0.00002 0.00000 0.00002 0.00003 -0.00003 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00012 0.00002 -0.00001 0.00006 0.00004 0.00000 0.00003 -0.00003 0.00009 -0.00007 -0.00179 -0.00190 -0.00179 0.00009 0.00004 0.00008 0.00013 -0.00011 -0.00006 -0.00011 -0.00015 0.00009 0.00005 0.00092 0.00085 0.00084 0.00069 0.00063 0.00062 0.00040 0.00048 0.00050 0.00057 0.00065 0.00067 -0.00002 -0.00005 0.00001 -0.00002 -0.00001 -0.00007 -0.00005 -0.00010 -0.00002 0.00000 0.00002 0.00004 0.00006 0.00010 0.00009 0.00013 0.00002 0.00002 -0.00001 -0.00001 0.00004 0.00002 0.00003 0.00000 0.00001 -0.00002 0.00000 -0.00002 -0.00004 -0.00002 -0.00002 0.00000 -0.00037 -0.00042 -0.00052 -0.00057 -0.00045 -0.00050 2.83251 2.82638 2.36618 2.36805 2.65086 1.88078 2.35273 2.71063 2.70922 2.72738 2.78903 1.95780 2.67623 2.83045 2.65161 2.82863 2.65203 2.08340 2.08235 2.68090 2.06822 2.68100 2.06820 2.68114 2.06971 2.06974 2.87983 2.09337 2.09945 1.87610 1.90877 1.95251 2.17055 2.15723 1.87771 1.79940 1.91868 1.89820 2.11976 2.26522 1.89585 2.11922 2.26811 2.18756 2.25773 1.83782 2.18227 2.26048 1.84034 1.85109 1.90145 1.90786 1.91470 1.93140 1.95425 2.05191 2.10731 2.12397 2.05190 2.10765 2.12364 2.11167 2.08864 2.08287 2.11191 2.08833 2.08294 1.95186 1.88766 1.98315 1.88275 1.88129 1.87319 2.14059 1.90450 2.23809 2.10052 -2.15526 2.94427 0.88446 -1.25610 0.01739 -3.12227 -3.13990 -0.00957 0.08104 -3.07181 3.13775 0.00923 -0.08248 3.07218 1.52480 -2.70740 -0.54250 -1.52836 0.52263 2.68752 -1.38685 2.82564 0.74787 2.94890 0.87820 -1.19956 -0.00060 -3.13921 3.13908 0.00047 3.13576 0.00604 -0.00371 -3.13343 0.00181 -3.14008 3.14104 -0.00084 -3.13280 -0.00508 0.00548 3.13319 -0.00237 3.13999 -3.14027 0.00209 -0.00215 3.13952 3.13974 -0.00177 0.00201 -3.13955 -3.14036 0.00127 0.00025 -3.14138 -3.14143 0.00013 -3.11822 0.02544 -1.04461 2.09905 0.97301 -2.16652 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000005 0.004631 0.001505 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.477155e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 3 4 4 5 6 6 6 7 7 8 8 8 9 9 12 12 13 13 14 14 15 15 16 17 17 17 7 12 10 11 18 28 18 10 11 12 17 25 9 10 13 11 14 19 20 15 21 16 22 16 23 24 18 26 27 1.4989 1.4957 1.2521 1.2531 1.4028 0.9953 1.245 1.4344 1.4336 1.4433 1.4759 1.036 1.4162 1.4978 1.4032 1.4969 1.4034 1.1025 1.1019 1.4187 1.0945 1.4187 1.0944 1.4188 1.0952 1.0953 1.5239 1.1078 1.111 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 18 10 10 11 1 1 17 9 9 10 8 8 11 2 2 6 3 3 6 1 1 1 6 6 19 8 8 15 9 9 16 13 13 16 14 14 15 7 7 7 18 18 26 4 4 5 1 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 12 28 11 12 12 17 25 25 10 13 13 11 14 14 6 8 8 6 9 9 6 19 20 19 20 20 15 21 21 16 22 22 16 23 23 15 24 24 18 26 27 26 27 27 5 17 17 107.487 109.363 111.8707 124.3598 123.6026 107.5899 103.1024 109.9362 108.7597 121.455 129.7852 108.6245 121.4201 129.9551 125.3372 129.3609 105.2982 125.0368 129.5143 105.4439 106.0555 108.9532 109.309 109.6968 110.6646 111.9729 117.5661 120.7384 121.6956 117.5659 120.7593 121.6748 120.9884 119.6719 119.3398 121.0044 119.6514 119.3442 111.8333 108.1616 113.6248 107.8741 107.7868 107.3241 122.6469 109.1181 128.2349 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 7 7 7 28 28 11 11 12 12 10 10 12 12 10 10 10 11 11 11 1 1 1 25 25 25 10 10 13 13 9 9 13 13 9 9 10 10 8 8 14 14 8 8 11 11 8 8 21 21 9 9 22 22 13 13 23 23 7 7 26 26 27 1 1 1 1 1 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 7 7 12 12 12 18 18 10 10 10 10 11 11 11 11 12 12 12 12 12 12 17 17 17 17 17 17 9 9 9 9 10 10 10 10 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 17 25 6 19 20 5 17 2 8 2 8 3 9 3 9 1 19 20 1 19 20 18 26 27 18 26 27 11 14 11 14 2 6 2 6 15 21 15 21 3 6 3 6 16 22 16 22 16 23 16 23 15 24 15 24 14 24 14 24 4 5 4 5 4 120.3458 -123.4836 168.7968 50.7845 -71.8664 0.9914 -178.8953 -179.9079 -0.5558 4.6495 -175.9984 179.7859 0.5371 -4.7311 176.0201 87.3121 -155.171 -31.1313 -87.6086 29.9083 153.948 -79.4836 161.8696 42.8216 168.9267 50.2799 -68.7682 -0.0333 -179.8608 179.8552 0.0277 179.6661 0.3497 -0.2101 -179.5265 0.1046 -179.9132 179.9672 -0.0506 -179.4993 -0.2966 0.3087 179.5113 -0.1369 179.9068 -179.9236 0.1201 -0.1256 179.8803 179.8924 -0.1017 0.1148 -179.882 -179.9294 0.0738 0.0164 -179.9868 -179.9895 0.0074 -178.6396 1.4819 -59.8222 120.2993 55.7751 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 240.12809999999985 AuxInfo=1/0/N:15,16,13,14,17,12,8,9,18,10,11,7,6,4,5,2,3,1/E:(1,2)(3,4)(7,8)(10,11)(16,17)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1,17.1/rA:28OO1O1OO1NNC3C3C3C3CC3C3C3C3CC3HHHHHHHHHH/rB:;;;;;s1;;s8;s2s6s8;s3s6s9;s1s6;s8;s9;s13;s14s15;s7;s4s5s17;s12;s12;s13;s14;s15;s16;s7;s17;s17;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.251498 0.000000 3.690624 4.636622 0.000000 4.563605 4.284372 7.677186 0.000000 3.596549 3.460099 5.986344 2.239464 0.000000 2.327231 2.352289 2.344129 5.538278 4.021247 0.000000 1.421285 3.709022 5.020378 3.471521 2.933087 3.463978 0.000000 4.285062 2.453183 3.553793 6.702154 5.538798 2.336646 5.340167 0.000000 4.394505 3.555240 2.462082 7.580394 6.174842 2.341764 5.662427 1.422436 0.000000 3.083084 1.204422 3.538891 5.260527 4.086881 1.441167 3.958671 1.502619 2.382224 0.000000 3.338077 3.551365 1.200302 6.988121 5.407495 1.452852 4.657244 2.378509 1.499968 2.398922 0.000000 1.464256 2.998617 2.921568 4.823098 3.210620 1.472912 2.363427 3.772865 3.762232 2.589595 2.563274 0.000000 5.506367 3.155231 4.822794 7.396426 6.463234 3.689755 6.460653 1.378091 2.440310 2.608586 3.691647 5.090156 0.000000 5.676020 4.820057 3.176393 8.936212 7.530902 3.696189 6.988653 2.440866 1.378153 3.695533 2.606862 5.074147 2.852326 0.000000 6.585513 4.539537 5.215289 8.802369 7.787677 4.669361 7.665847 2.390533 2.773064 3.844527 4.253335 6.132881 1.415651 2.443068 0.000000 6.655206 5.203631 4.558690 9.472973 8.242020 4.671870 7.888221 2.773559 2.390311 4.256729 3.842071 6.126434 2.443116 1.415643 1.389968 0.000000 2.382588 3.036421 5.796780 2.349491 2.479932 3.780280 1.491537 5.157006 5.840020 3.718827 5.150786 3.080845 6.051922 7.188859 7.379474 7.860731 0.000000 3.341171 3.343511 6.320222 1.379239 1.205848 4.235394 2.411670 5.634441 6.376622 4.145223 5.676076 3.454140 6.493931 7.748786 7.865080 8.400561 1.511427 0.000000 2.063009 4.059700 2.511259 5.694190 3.972874 2.125698 2.971159 4.433160 4.074573 3.483509 2.643328 1.111314 5.801815 5.248014 6.685924 6.459101 3.996021 4.330049 0.000000 2.143784 2.942356 3.824220 4.071733 2.193727 2.151001 2.402900 4.217414 4.439881 2.878141 3.393260 1.115242 5.433447 5.777949 6.584735 6.726234 2.820304 2.699758 1.853140 0.000000 5.826114 3.033818 5.711676 7.031784 6.356731 4.233883 6.586511 2.158312 3.437708 2.916697 4.534821 5.505798 1.090938 3.943257 2.186240 3.431779 5.934773 6.299867 6.351844 5.691076 0.000000 6.106655 5.713079 3.062655 9.686815 8.172026 4.243908 7.477635 3.438372 2.158725 4.538943 2.916561 5.479774 3.943338 1.091019 3.431772 2.186227 7.860714 8.440057 5.435712 6.261614 5.034265 0.000000 7.556961 5.293591 6.303131 9.471157 8.591893 5.698579 8.577163 3.377345 3.864528 4.756325 5.343113 7.148784 2.165231 3.430384 1.091489 2.154345 8.171611 8.632572 7.746542 7.545805 2.502943 4.331222 0.000000 7.665036 6.290959 5.316871 10.563482 9.318120 5.702230 8.929803 3.865046 3.377190 5.346551 4.754295 7.138871 3.430498 2.165187 2.154452 1.091511 8.937004 9.490757 7.394881 7.765514 4.331333 2.502792 2.482114 0.000000 1.898272 4.477770 5.496771 4.039145 3.882668 4.183397 1.030706 5.977691 6.233419 4.691736 5.229072 3.152179 7.071720 7.500553 8.226643 8.409510 2.086235 3.215370 3.586766 3.378757 7.209942 7.937929 9.127793 9.420441 0.000000 3.197918 3.846823 6.748306 2.368257 3.322627 4.783343 2.177965 5.979972 6.722982 4.615861 6.105649 4.122898 6.757916 8.036456 8.084429 8.635562 1.112884 2.167637 4.984584 3.919998 6.541708 8.727948 8.809955 9.698805 2.296742 0.000000 2.429017 2.077978 5.412849 2.968635 2.914469 3.243514 2.190238 4.210126 5.039780 2.846528 4.590795 3.006373 5.002060 6.356302 6.340800 6.906518 1.127555 2.143398 4.054926 2.909566 4.845793 7.115459 7.094591 7.982073 2.777303 1.792663 0.000000 5.320213 4.823562 8.210961 0.993716 2.370785 6.086553 4.261806 7.221191 8.113051 5.802023 7.530830 5.372484 7.878532 9.460125 9.282174 9.976153 3.250897 1.989024 6.198064 4.481338 7.479312 10.214857 9.925342 11.062509 4.896275 3.359938 3.810425 0.000000 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0.42973 0.43248 0.43790 0.44967 0.47153 0.47976 0.48904 0.51489 0.52374 0.53297 0.55214 0.55717 0.57535 0.59509 0.60568 0.61292 0.61501 0.62422 0.64080 0.65770 0.66589 0.68781 0.71112 0.72026 0.73432 0.75204 0.76717 0.77838 0.78747 0.79917 0.81124 0.82385 0.82661 0.87193 0.88198 0.88867 0.90375 0.92283 0.93207 0.95803 0.97200 0.97757 0.99978 1.01762 1.02927 1.04998 1.06212 1.08762 1.10625 1.13212 1.15033 1.16923 1.18800 1.21662 1.24465 1.26514 1.32048 1.44232 1.44930 1.46547 1.56784 1.66676 1.70438 1.71591 1.75102 22.23921 22.36714 22.46660 22.51899 22.54947 22.56115 22.56531 22.61305 22.66766 22.67328 22.77854 31.43991 31.48711 41.44893 41.50492 41.52659 41.53855 41.55393 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 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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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13250 0.85918 0.95924 0.91633 0.93256 1.31472 1.13477 0.19602 0.45719 0.34613 1.13242 0.85922 0.97155 0.83942 1.19997 1.14060 1.07640 0.29440 0.32141 0.35513 1.13245 0.85919 0.97658 0.83149 1.31553 1.06595 1.02694 0.41701 0.22479 0.30440 1.13233 0.85941 0.95264 0.87209 1.13905 1.11579 1.20754 0.37136 0.34607 0.43092 1.13244 0.85924 0.97364 0.82958 1.16556 1.16895 1.08073 0.39537 0.40247 0.20853 1.15929 0.83093 0.82775 0.71774 0.96647 1.00711 1.08759 0.11329 0.17581 0.36507 1.15972 0.83049 0.87770 0.80671 0.80531 0.92077 1.19663 0.11178 0.11727 0.41766 1.17430 0.81376 0.75286 0.48090 0.89910 0.90139 0.82983 -0.04721 -0.09649 0.12281 1.17430 0.81376 0.75242 0.47844 0.93474 0.87759 0.81920 -0.08335 -0.08192 0.12989 1.17449 0.81384 0.79527 0.20679 0.92616 0.81438 0.76934 0.08581 0.12617 0.14454 1.17450 0.81385 0.79528 0.20783 0.87682 0.84943 0.78249 0.15729 0.09254 0.13900 1.17445 0.81411 0.75457 0.66362 0.79366 0.96846 0.79994 0.05770 0.20268 0.06149 1.17436 0.81400 0.75496 0.55245 0.92475 0.90570 0.79546 0.07819 0.17066 0.18938 1.17436 0.81400 0.75525 0.55415 0.92842 0.90260 0.79429 0.05975 0.18464 0.19497 1.17441 0.81413 0.75966 0.51202 0.92164 0.89295 0.79755 0.02403 0.11181 0.20321 1.17441 0.81413 0.75950 0.51242 0.94939 0.87394 0.78909 0.15888 0.02057 0.16027 1.17426 0.81415 0.73394 0.68310 0.98458 0.79625 0.88482 0.23689 0.04861 0.14882 1.17465 0.81398 0.82087 0.16798 0.76214 0.79863 0.88868 0.09780 0.11246 0.09372 0.50671 0.24836 0.49615 0.20764 0.51288 0.21761 0.51275 0.21661 0.51607 0.24225 0.51604 0.24193 0.50666 0.19920 0.50439 0.24002 0.48643 0.20318 0.47299 0.15433 -2.1819 -2.0803 -2.4463 3.8824 -77.9837 -105.0353 -104.9440 2.9087 0.4094 -2.8062 18.0039 -9.0476 -8.9563 2.9087 0.4094 -2.8062 -59.3869 -79.2173 -20.5313 17.7311 -41.1115 -27.8545 -3.5027 -16.2298 -18.9878 -21.9644 -4426.3323 -1083.9435 -497.5996 -74.6268 -19.9976 74.8055 -200.4491 -141.6594 -161.1030 -873.5691 -976.5447 -268.7357 -105.4009 14.3917 79.5648 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 0 240.12809999999985 AuxInfo=1/0/N:15,16,13,14,17,12,8,9,18,10,11,7,6,4,5,2,3,1/E:(1,2)(3,4)(7,8)(10,11)(16,17)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1,17.1/rA:28OO1O1OO1NNC3C3C3C3CC3C3C3C3CC3HHHHHHHHHH/rB:;;;;;s1;;s8;s2s6s8;s3s6s9;s1s6;s8;s9;s13;s14s15;s7;s4s5s17;s12;s12;s13;s14;s15;s16;s7;s17;s17;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.541266 0.000000 3.524885 4.718694 0.000000 4.292811 5.544479 7.720083 0.000000 3.225251 4.184844 6.109073 2.324286 0.000000 2.348191 2.388114 2.385042 6.007919 4.357389 0.000000 1.498866 4.775352 4.467260 3.698227 2.870403 3.654782 0.000000 4.338050 2.487974 3.587958 7.623033 6.194249 2.331257 5.794635 0.000000 4.335400 3.588819 2.489555 8.172737 6.658555 2.332121 5.721917 1.416195 0.000000 3.227787 1.252119 3.574733 6.197484 4.707168 1.434439 4.614964 1.497802 2.369254 0.000000 3.220665 3.575188 1.253130 7.277936 5.670867 1.433634 4.459266 2.366471 1.496855 2.375930 0.000000 1.495664 2.979404 2.958463 4.930579 3.177917 1.443252 2.414721 3.732634 3.729490 2.545083 2.535445 0.000000 5.604367 3.191713 4.878134 8.558135 7.261424 3.709017 7.078002 1.403177 2.459357 2.627184 3.706591 5.071375 0.000000 5.600783 4.877839 3.197294 9.534708 8.054307 3.710466 6.957271 2.459131 1.403398 3.709027 2.628339 5.067111 2.880017 0.000000 6.628576 4.580284 5.264276 9.869797 8.561404 4.688706 8.110011 2.413285 2.799145 3.861428 4.275280 6.118594 1.418668 2.469713 0.000000 6.627023 5.261271 4.585278 10.301273 8.903845 4.689158 8.058320 2.798647 2.413519 4.276287 3.861613 6.116752 2.469470 1.418724 1.418806 0.000000 2.400365 5.065568 5.799317 2.385520 2.494167 4.602199 1.475856 6.521363 6.703639 5.232735 5.605244 3.431444 7.671992 7.985731 8.815872 8.952028 0.000000 3.087514 4.688243 6.402968 1.402832 1.244996 4.780648 2.484654 6.603693 7.024084 5.163872 6.022321 3.597938 7.667045 8.393069 8.940211 9.255827 1.523947 0.000000 2.126891 3.976629 2.638224 5.523021 3.671634 2.090709 2.560307 4.390134 4.078311 3.405617 2.675347 1.102497 5.774735 5.289790 6.683446 6.482564 3.842264 4.129230 0.000000 2.131009 2.694366 3.955683 4.373477 2.368609 2.102306 2.745517 4.107910 4.405556 2.711766 3.405046 1.101929 5.324133 5.788269 6.512243 6.704378 3.396554 3.082735 1.827260 0.000000 5.969849 3.047005 5.763782 8.406271 7.229780 4.243863 7.410661 2.176373 3.451928 2.928593 4.540226 5.473063 1.094455 3.974411 2.200458 3.468872 7.820116 7.648853 6.292344 5.531078 0.000000 5.964346 5.764937 3.055439 10.088131 8.581981 4.246559 7.207098 3.451939 2.176786 4.543559 2.931708 5.466620 3.974406 1.094445 3.468910 2.200281 8.355051 8.890112 5.491494 6.298937 5.068756 0.000000 7.625272 5.344348 6.354067 10.673974 9.440372 5.726588 9.115144 3.410777 3.894242 4.786523 5.369310 7.142041 2.179569 3.453727 1.095241 2.176093 9.746166 9.817719 7.744644 7.471070 2.535964 4.365906 0.000000 7.622915 6.350932 5.350386 11.367576 9.981282 5.727232 9.034267 3.893767 3.410905 5.370369 4.787169 7.139259 3.453588 2.179413 2.176156 1.095260 9.961804 10.318695 7.438652 7.763838 4.366078 2.535345 2.492198 0.000000 2.005980 5.524520 4.448615 4.443955 3.884959 4.137047 1.036013 6.213612 5.950161 5.202757 4.656781 3.067183 7.510745 7.064258 8.421472 8.228885 2.072239 3.375522 3.021278 3.630385 7.941117 7.184320 9.443298 9.140218 0.000000 3.343549 6.166278 6.551619 2.619469 3.169944 5.594623 2.103440 7.581111 7.678865 6.312451 6.507141 4.357570 8.754309 8.926558 9.870101 9.945770 1.107756 2.141453 4.578611 4.344363 8.922830 9.218713 10.812707 10.933842 2.339710 0.000000 2.565177 4.982625 6.028382 2.587268 3.189458 4.748259 2.174078 6.381335 6.647629 5.185871 5.719158 3.836000 7.422429 7.884076 8.547460 8.748697 1.110987 2.142685 4.432281 3.887416 7.522469 8.308397 9.423138 9.742174 2.537554 1.787278 0.000000 4.928567 5.626454 8.234881 0.995271 2.406986 6.368689 4.442025 7.881049 8.543194 6.424050 7.713934 5.337348 8.742946 9.928028 10.103434 10.629135 3.261908 1.970869 5.953546 4.605988 8.494895 10.541071 10.864410 11.712400 5.276092 3.537803 3.504557 0.000000 1.0048105 0.1952601 0.1725466 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= 194 194 194 194 194 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 43186 LenC2= 7105 LenP2D= 23385. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 6.91D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 192 192 192 192 192 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -909.297829704012 -909.384427735854 -0.086598031842 -909.519091805061 -0.134664069207 -908.800061168146 0.719030636916 -909.568629286127 -0.768568117981 -909.630720049370 -0.062090763244 -909.637003379760 -0.006283330390 -909.637382085004 -0.000378705243 -909.637419452592 -0.000037367589 -909.637425001588 -0.000005548996 -909.637353392425 0.000071609163 -909.637353235063 0.000000157363 -909.637353643639 -0.000000408576 -909.637353728494 -0.000000084855 -909.637353742761 -0.000000014267 -909.637353742853 -0.000000000091 -909.637353742953 -0.000000000100 -909.637353742950 0.000000000003 -909.637353743 18 9.064904259307e+02 -4.718269387978e+03 1.607937871192e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 939524096 MDV= 737368041 LenX= 737368041 LenY= 737327600 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.58409048e-01 -8.18467411e-01 -9.62458831e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.034258311 0.009560031 -0.002072210 0.050994247 -0.049967132 -0.024086032 -0.009604720 0.067968073 0.038001727 0.019875997 -0.011914123 -0.017317361 -0.028914387 0.003262073 0.063868537 -0.002351697 0.001696757 0.007574408 0.032786263 -0.003118718 -0.013649805 0.010197909 0.016018918 0.010005815 0.019270450 -0.003868792 -0.000391433 -0.050703227 0.053669338 0.029746746 0.014764126 -0.068953481 -0.035688585 -0.013438901 0.000861797 0.001855749 -0.004961545 -0.012470312 -0.008201626 -0.014751925 0.005387891 0.001281475 0.003009975 -0.015309834 -0.008439355 -0.011812282 0.012214025 0.005642856 -0.002269614 -0.002172143 -0.008388234 0.022149261 -0.007344046 -0.053515205 -0.005864367 -0.009256491 0.002384679 -0.003662422 0.005568501 -0.004660372 0.001733624 -0.001775558 -0.000869030 -0.000379713 0.002212675 0.001198905 -0.002172380 -0.001323688 -0.001006118 -0.002617990 -0.000458608 -0.000582172 0.006946975 0.000341736 0.000553942 -0.000236259 0.000948980 0.007856711 0.009292553 0.007137289 0.006147012 -0.003021636 0.001084841 0.002748977 0.068953481 0.021536373 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -909.663587629011 -909.663642481131 -0.000054852119 -909.663641554896 0.000000926234 -909.663651936309 -0.000010381412 -909.663651808635 0.000000127673 -909.663652107423 -0.000000298787 -909.663652198921 -0.000000091498 -909.663652207654 -0.000000008733 -909.663652208206 -0.000000000552 -909.663652208306 -0.000000000100 -909.663652208326 -0.000000000020 -909.663652208 11 9.056055068937e+02 -4.633846360767e+03 1.566330714840e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 939524096 MDV= 737368041 LenX= 737368041 LenY= 737327600 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V -18.817893 -18.793070 -18.776391 -18.773438 -18.772398 -14.059071 -14.048185 -10.046348 -10.030866 -10.030323 -9.976865 -9.956175 -9.944148 -9.943792 -9.940091 -9.939876 -9.939141 -9.938859 -1.025174 -0.991999 -0.972789 -0.964893 -0.945543 -0.888705 -0.815630 -0.791046 -0.732420 -0.711933 -0.672984 -0.640964 -0.621261 -0.573692 -0.564661 -0.552808 -0.519840 -0.484647 -0.477164 -0.460214 -0.457652 -0.437293 -0.432711 -0.426789 -0.419986 -0.415274 -0.409380 -0.406076 -0.389139 -0.388563 -0.370889 -0.358614 -0.355968 -0.349924 -0.348098 -0.342939 -0.336555 -0.334147 -0.284276 -0.261358 -0.258317 -0.252242 -0.246058 -0.241426 -0.226912 -0.222959 -0.206430 -0.124131 -0.082591 -0.057112 -0.023578 -0.004650 0.018927 0.031378 0.057678 0.086201 0.093765 0.096883 0.105520 0.108054 0.111414 0.120941 0.127142 0.128613 0.139144 0.145174 0.153947 0.167166 0.174835 0.185405 0.187938 0.196349 0.197367 0.214316 0.227106 0.240882 0.249462 0.256915 0.260070 0.265049 0.274472 0.281918 0.291172 0.293304 0.309683 0.315301 0.320611 0.325902 0.338915 0.346443 0.348423 0.348692 0.350221 0.362612 0.371044 0.377099 0.384393 0.397499 0.414050 0.417032 0.430258 0.432726 0.436570 0.443835 0.463590 0.479541 0.486767 0.508809 0.524389 0.527961 0.534611 0.576866 0.594361 0.595995 0.600382 0.612444 0.623363 0.643769 0.647651 0.656565 0.672414 0.678092 0.718426 0.734122 0.751160 0.756165 0.771960 0.777677 0.792767 0.810330 0.817002 0.825284 0.854874 0.877903 0.888791 0.894063 0.901817 0.916852 0.928896 0.943963 0.975173 0.986327 0.997377 1.005887 1.018564 1.036579 1.083639 1.086913 1.112360 1.116434 1.157490 1.188257 1.201965 1.205721 1.261170 1.274518 1.391216 1.435160 1.450240 1.554386 1.654055 1.667459 1.712527 1.739852 22.240051 22.346662 22.462211 22.512212 22.540415 22.555405 22.559450 22.576956 22.659940 22.667732 22.765791 31.430577 31.479305 41.439246 41.487906 41.515825 41.527578 41.547726 29.116252 29.118532 29.116986 29.116988 29.116922 22.044096 22.049840 15.958134 15.955713 15.955888 15.958939 15.956158 15.951392 15.950957 15.954722 15.954894 15.956221 15.956249 2.511061 2.359055 2.669432 2.433854 2.860917 2.184290 1.596964 1.950452 1.691458 1.668558 1.737332 1.777980 1.945785 1.684321 1.577709 1.903882 1.306032 1.397899 1.516046 1.438359 1.471936 1.623955 1.530099 1.521280 2.077129 1.293121 1.754964 1.670370 1.806129 2.043544 2.043813 1.696949 1.632293 1.759940 1.661638 1.615783 1.628926 1.850330 2.407222 1.893173 1.251195 1.693926 2.326795 2.388242 2.457682 2.328789 1.973260 1.926316 1.578124 2.289788 1.746515 2.490572 2.575883 1.658700 1.390073 1.438643 1.902380 1.914827 1.414894 1.274244 1.742058 1.684442 1.744521 1.627812 1.828707 1.754682 1.855682 1.333894 2.053114 1.417013 1.980365 1.759724 1.550238 1.867448 1.550315 1.654141 1.548019 1.568615 1.778383 1.685043 1.594480 1.288085 1.414876 1.365601 1.479347 1.702711 2.168470 2.001385 2.112423 1.568696 2.181605 1.466988 2.140355 1.705500 1.840318 1.574839 2.096302 1.743656 1.615602 2.348783 2.024790 1.997499 2.162881 1.910393 2.140163 3.044907 2.465581 1.718026 2.343725 2.576846 2.588957 2.356223 2.450484 2.432508 3.026100 2.519260 2.415493 2.371901 2.248201 2.391792 2.208918 2.521761 2.721775 2.537033 2.716837 2.595056 2.490025 2.499772 2.650480 2.652920 2.727896 2.738068 2.613790 3.007578 2.937214 2.893075 2.894094 2.734308 2.792616 2.861784 2.864596 3.093212 2.982605 2.853076 2.723593 2.840198 2.907655 2.773484 2.656611 3.004884 2.719243 2.941301 2.899770 2.806993 2.848280 2.797282 4.037786 2.878091 3.655604 4.846390 5.097901 5.143898 5.177589 5.109014 57.410925 57.406871 57.405462 57.394386 57.409734 57.403109 57.397175 57.387293 57.398301 57.393752 57.386342 80.071675 80.075741 105.855111 105.846646 105.842817 105.842897 105.841980 9.056055068936D+02 PT5240.100S 2018-04-12T00:29:36.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O O O N N C C C C C C C C C C C H H H H H H H H H H -0.248634 -0.190522 -0.154316 -0.427194 -0.216517 -0.251066 -0.244049 0.168746 0.184924 0.143210 0.110963 -0.290674 -0.359936 -0.362432 -0.211396 -0.212601 -0.505432 0.269092 0.244931 0.296207 0.269511 0.270643 0.241680 0.242034 0.294147 0.255596 0.310399 0.372687 0.00000 -14.05907 -14.04819 -10.04635 -10.03087 -10.03032 -9.97687 -9.95617 -9.94415 -9.94379 -9.94009 -9.93988 -9.93914 -9.93886 -1.02517 -0.99200 -0.97279 -0.96489 -0.94554 -0.88871 -0.81563 -0.79105 -0.73242 -0.71193 -0.67298 -0.64096 -0.62126 -0.57369 -0.56466 -0.55281 -0.51984 -0.48465 -0.47716 -0.46021 -0.45765 -0.43729 -0.43271 -0.42679 -0.41999 -0.41527 -0.40938 -0.40608 -0.38914 -0.38856 -0.37089 -0.35861 -0.35597 -0.34992 -0.34810 -0.34294 -0.33656 -0.33415 -0.28428 -0.26136 -0.25832 -0.25224 -0.24606 -0.24143 -0.22691 -0.22296 -0.20643 -0.12413 -0.08259 -0.05711 -0.02358 -0.00465 0.01893 0.03138 0.05768 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AuxInfo=1/0/N:15,16,13,14,17,12,8,9,18,10,11,7,6,4,5,2,3,1/E:(1,2)(3,4)(7,8)(10,11)(16,17)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1,17.1/rA:28OO1O1OO1NNC3C3C3C3CC3C3C3C3CC3HHHHHHHHHH/rB:;;;;;s1;;s8;s2s6s8;s3s6s9;s1s6;s8;s9;s13;s14s15;s7;s4s5s17;s12;s12;s13;s14;s15;s16;s7;s17;s17;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000290770 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H10N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.12809999999985 0 1 AuxInfo=1/0/N:15,16,13,14,17,12,8,9,18,10,11,7,6,4,5,2,3,1/E:(1,2)(3,4)(7,8)(10,11)(16,17)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1,17.1/rA:28OO1O1OO1NNC3C3C3C3CC3C3C3C3CC3HHHHHHHHHH/rB:;;;;;s1;;s8;s2s6s8;s3s6s9;s1s6;s8;s9;s13;s14s15;s7;s4s5s17;s12;s12;s13;s14;s15;s16;s7;s17;s17;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12713.inp" -scrdir="/scratch/" chk=000290770-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 000290770 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 0 0 0 0 0 2 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 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| 0.000120 0.000037 0.104922 0.032735 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.404896e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1252.2465008051 200 472 200 65 65 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.12809999999985 AuxInfo=1/0/N:15,16,13,14,17,12,8,9,18,10,11,7,6,4,5,2,3,1/E:(1,2)(3,4)(7,8)(10,11)(16,17)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1,17.1/rA:28OO1O1OO1NNC3C3C3C3CC3C3C3C3CC3HHHHHHHHHH/rB:;;;;;s1;;s8;s2s6s8;s3s6s9;s1s6;s8;s9;s13;s14s15;s7;s4s5s17;s12;s12;s13;s14;s15;s16;s7;s17;s17;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.541265 0.000000 3.524884 4.718693 0.000000 4.292811 5.544480 7.720082 0.000000 3.225251 4.184845 6.109073 2.324286 0.000000 2.348191 2.388114 2.385042 6.007919 4.357389 0.000000 1.498865 4.775352 4.467260 3.698226 2.870403 3.654782 0.000000 4.338050 2.487973 3.587958 7.623032 6.194248 2.331258 5.794635 0.000000 4.335400 3.588819 2.489555 8.172736 6.658555 2.332121 5.721917 1.416196 0.000000 3.227788 1.252119 3.574733 6.197484 4.707168 1.434439 4.614964 1.497802 2.369254 0.000000 3.220665 3.575188 1.253130 7.277936 5.670867 1.433635 4.459266 2.366471 1.496855 2.375930 0.000000 1.495663 2.979404 2.958463 4.930578 3.177917 1.443252 2.414721 3.732634 3.729490 2.545084 2.535446 0.000000 5.604366 3.191712 4.878134 8.558135 7.261424 3.709017 7.078001 1.403176 2.459357 2.627184 3.706591 5.071375 0.000000 5.600783 4.877839 3.197294 9.534708 8.054307 3.710466 6.957271 2.459131 1.403398 3.709027 2.628339 5.067111 2.880018 0.000000 6.628576 4.580283 5.264276 9.869796 8.561404 4.688706 8.110011 2.413285 2.799145 3.861428 4.275280 6.118595 1.418669 2.469714 0.000000 6.627023 5.261271 4.585279 10.301273 8.903845 4.689159 8.058320 2.798647 2.413520 4.276287 3.861613 6.116752 2.469470 1.418724 1.418806 0.000000 2.400365 5.065568 5.799316 2.385520 2.494168 4.602199 1.475857 6.521362 6.703639 5.232735 5.605244 3.431443 7.671991 7.985731 8.815871 8.952028 0.000000 3.087514 4.688243 6.402967 1.402832 1.244996 4.780648 2.484653 6.603693 7.024083 5.163873 6.022322 3.597937 7.667044 8.393069 8.940210 9.255827 1.523947 0.000000 2.126891 3.976629 2.638223 5.523021 3.671634 2.090709 2.560306 4.390135 4.078311 3.405617 2.675348 1.102497 5.774735 5.289790 6.683446 6.482565 3.842264 4.129230 0.000000 2.131009 2.694366 3.955683 4.373476 2.368608 2.102306 2.745516 4.107910 4.405556 2.711766 3.405047 1.101929 5.324133 5.788270 6.512243 6.704379 3.396554 3.082735 1.827260 0.000000 5.969850 3.047005 5.763782 8.406271 7.229780 4.243864 7.410661 2.176373 3.451929 2.928594 4.540227 5.473064 1.094454 3.974411 2.200457 3.468871 7.820117 7.648854 6.292345 5.531079 0.000000 5.964345 5.764937 3.055439 10.088130 8.581981 4.246559 7.207098 3.451939 2.176786 4.543559 2.931707 5.466620 3.974407 1.094444 3.468911 2.200282 8.355051 8.890112 5.491494 6.298938 5.068756 0.000000 7.625272 5.344348 6.354067 10.673974 9.440372 5.726588 9.115144 3.410777 3.894243 4.786523 5.369311 7.142041 2.179570 3.453728 1.095242 2.176093 9.746166 9.817720 7.744645 7.471071 2.535964 4.365907 0.000000 7.622915 6.350931 5.350387 11.367576 9.981281 5.727232 9.034267 3.893767 3.410905 5.370369 4.787169 7.139259 3.453589 2.179413 2.176157 1.095260 9.961804 10.318695 7.438652 7.763839 4.366078 2.535346 2.492198 0.000000 2.005980 5.524520 4.448615 4.443955 3.884960 4.137047 1.036013 6.213612 5.950161 5.202757 4.656781 3.067183 7.510745 7.064258 8.421472 8.228885 2.072240 3.375523 3.021278 3.630386 7.941117 7.184320 9.443298 9.140217 0.000000 3.343549 6.166278 6.551619 2.619469 3.169944 5.594623 2.103440 7.581110 7.678865 6.312451 6.507141 4.357570 8.754309 8.926558 9.870101 9.945771 1.107756 2.141453 4.578611 4.344363 8.922830 9.218713 10.812708 10.933842 2.339710 0.000000 2.565176 4.982625 6.028381 2.587267 3.189457 4.748259 2.174077 6.381334 6.647628 5.185871 5.719157 3.835999 7.422428 7.884075 8.547460 8.748697 1.110987 2.142685 4.432280 3.887416 7.522469 8.308397 9.423138 9.742173 2.537554 1.787278 0.000000 4.928567 5.626454 8.234880 0.995271 2.406986 6.368689 4.442025 7.881048 8.543194 6.424050 7.713934 5.337347 8.742945 9.928028 10.103433 10.629135 3.261908 1.970869 5.953546 4.605988 8.494895 10.541071 10.864410 11.712399 5.276093 3.537803 3.504557 0.000000 C11H10N2O5 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 0 240.12809999999985 AuxInfo=1/0/N:15,16,13,14,17,12,8,9,18,10,11,7,6,4,5,2,3,1/E:(1,2)(3,4)(7,8)(10,11)(16,17)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1,17.1/rA:28OO1O1OO1NNC3C3C3C3CC3C3C3C3CC3HHHHHHHHHH/rB:;;;;;s1;;s8;s2s6s8;s3s6s9;s1s6;s8;s9;s13;s14s15;s7;s4s5s17;s12;s12;s13;s14;s15;s16;s7;s17;s17;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0048105 0.1952602 0.1725466 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= 8256 NPrTT= 43186 LenC2= 7105 LenP2D= 23385. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 6.91D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 191 192 192 192 192 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -909.308607935869 -909.380921533431 -0.072313597562 -909.529801819268 -0.148880285837 -908.682587117906 0.847214701362 -909.587479648546 -0.904892530640 -909.656977171484 -0.069497522938 -909.662992563097 -0.006015391613 -909.663557281254 -0.000564718157 -909.663652931195 -0.000095649942 -909.663663632495 -0.000010701300 -909.663653932087 0.000009700409 -909.663652761882 0.000001170205 -909.663654319832 -0.000001557950 -909.663654299189 0.000000020643 -909.663654332555 -0.000000033366 -909.663654333969 -0.000000001414 -909.663654334150 -0.000000000181 -909.663654334169 -0.000000000019 -909.663654334164 0.000000000005 -909.663654334 19 9.056056464751e+02 -4.633846753181e+03 1.566330951567e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216584. IVT= 141334 IEndB= 141334 NGot= 939524096 MDV= 737367713 LenX= 737367713 LenY= 737327272 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206083751. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.01D-14 1.15D-09 XBig12= 4.34D+02 1.56D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.01D-14 1.15D-09 XBig12= 2.32D+02 3.40D+00. 84 vectors produced by pass 2 Test12= 1.01D-14 1.15D-09 XBig12= 9.47D-01 9.34D-02. 84 vectors produced by pass 3 Test12= 1.01D-14 1.15D-09 XBig12= 9.65D-04 4.57D-03. 72 vectors produced by pass 4 Test12= 1.01D-14 1.15D-09 XBig12= 2.19D-07 4.79D-05. 15 vectors produced by pass 5 Test12= 1.01D-14 1.15D-09 XBig12= 1.39D-11 2.99D-07. 3 vectors produced by pass 6 Test12= 1.01D-14 1.15D-09 XBig12= 2.14D-15 5.29D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 426 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 209.271 0.749 158.392 6.442 0.684 84.618 347.188 -18.241 379.663 14.978 5.972 152.575 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1557.300S 2018-04-12T00:36:13.000+02:00 -18.81789 -18.79307 -18.77640 -18.77344 -18.77239 -14.05906 -14.04818 -10.04635 -10.03086 -10.03031 -9.97687 -9.95617 -9.94415 -9.94379 -9.94009 -9.93987 -9.93914 -9.93885 -1.02517 -0.99200 -0.97279 -0.96489 -0.94554 -0.88870 -0.81563 -0.79105 -0.73242 -0.71193 -0.67298 -0.64096 -0.62126 -0.57369 -0.56466 -0.55281 -0.51984 -0.48465 -0.47716 -0.46021 -0.45765 -0.43729 -0.43271 -0.42679 -0.41998 -0.41527 -0.40938 -0.40607 -0.38914 -0.38856 -0.37089 -0.35861 -0.35597 -0.34992 -0.34810 -0.34293 -0.33655 -0.33415 -0.28427 -0.26136 -0.25832 -0.25224 -0.24606 -0.24143 -0.22691 -0.22296 -0.20643 -0.12413 -0.08259 -0.05711 -0.02358 -0.00465 0.01893 0.03138 0.05768 0.08622 0.09376 0.09689 0.10552 0.10805 0.11142 0.12094 0.12715 0.12862 0.13915 0.14517 0.15394 0.16717 0.17484 0.18541 0.18795 0.19635 0.19737 0.21432 0.22715 0.24088 0.24949 0.25693 0.26007 0.26509 0.27452 0.28193 0.29119 0.29331 0.30973 0.31532 0.32062 0.32589 0.33890 0.34644 0.34842 0.34868 0.35024 0.36261 0.37106 0.37714 0.38439 0.39750 0.41409 0.41703 0.43028 0.43279 0.43656 0.44383 0.46359 0.47954 0.48676 0.50882 0.52438 0.52795 0.53461 0.57686 0.59437 0.59599 0.60039 0.61245 0.62337 0.64376 0.64765 0.65656 0.67241 0.67808 0.71843 0.73411 0.75116 0.75616 0.77197 0.77768 0.79278 0.81035 0.81701 0.82531 0.85490 0.87791 0.88880 0.89408 0.90182 0.91685 0.92892 0.94398 0.97517 0.98638 0.99739 1.00589 1.01857 1.03664 1.08365 1.08692 1.11239 1.11646 1.15746 1.18824 1.20199 1.20572 1.26117 1.27453 1.39120 1.43517 1.45024 1.55439 1.65407 1.66746 1.71253 1.73985 22.24005 22.34667 22.46222 22.51221 22.54042 22.55541 22.55945 22.57696 22.65994 22.66773 22.76579 31.43058 31.47932 41.43925 41.48790 41.51582 41.52758 41.54773 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 O O O O O N N C C C C C C C C C C C H H H H H H H H H H -0.264308 -0.187488 -0.195577 -0.417375 -0.227555 -0.233599 -0.233418 0.180749 0.184823 0.109364 0.110490 -0.230178 -0.350192 -0.350594 -0.209716 -0.209768 -0.439097 0.240051 0.238715 0.272154 0.270229 0.269856 0.239341 0.239182 0.300979 0.248429 0.261042 0.383462 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 17 18 O O O O O N N C C C C C C C C C C C -0.264308 -0.187488 -0.195577 -0.033913 -0.227555 -0.233599 0.067561 0.180749 0.184823 0.109364 0.110490 0.280691 -0.079963 -0.080738 0.029626 0.029413 0.070374 0.240051 0.00000 -5.51558838e-01 -2.19784301e-01 -7.91417686e-01 2.09271365e+02 7.48674783e-01 1.58391713e+02 6.44212748e+00 6.84272629e-01 8.46180487e+01 -3.3522 -0.0012 -0.0008 -0.0005 2.6254 5.0082 7.8962 27.1992 45.8143 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.6910 27.0109 45.8072 55.6352 89.4784 122.6604 136.4593 141.8116 178.7191 218.9681 232.2464 264.3334 300.4328 322.7794 346.4433 392.4136 424.4016 454.4009 468.2261 503.4491 523.7753 539.1349 588.0916 604.9226 635.6323 659.5698 679.1428 701.1325 713.9288 755.4144 789.2562 796.0030 810.9790 831.6896 896.6127 908.0334 951.1466 968.9291 976.4012 986.0025 1007.4702 1011.2677 1020.2663 1051.0784 1073.6935 1085.1964 1137.1851 1169.2013 1172.7639 1212.1728 1235.3039 1262.1582 1269.5596 1285.0621 1336.7582 1349.5677 1371.5974 1412.6884 1416.0832 1424.0983 1454.3003 1454.4957 1462.9333 1614.0756 1619.2357 1641.1406 1687.5479 1690.1235 2958.2206 3037.9671 3038.8271 3114.5275 3139.7972 3153.4704 3165.3029 3174.9954 3367.3903 3522.8851 7.0831 6.9301 6.1060 7.7569 8.6486 4.3654 6.2799 6.7369 6.5439 7.1454 4.4180 2.9176 5.2451 5.6161 5.7559 3.7539 3.8642 4.8468 2.8091 2.4630 7.2158 6.5984 4.2459 7.8037 1.4675 4.8057 6.1988 5.5629 3.1753 3.2438 5.2286 1.7314 4.1568 4.4494 4.4738 1.4017 3.2499 5.7022 1.4124 2.7335 1.3479 2.8651 2.1043 2.6583 2.6046 2.1931 1.7815 1.1525 2.0072 3.3245 1.1319 1.6965 1.4091 1.5093 4.0393 1.4864 1.3959 1.0926 6.2143 1.3641 2.4134 2.4847 1.1514 7.7226 7.6770 12.3051 11.9289 8.6815 1.0633 1.0905 1.0589 1.1122 1.0864 1.0906 1.0956 1.1004 1.0761 1.0642 0.0002 0.0030 0.0075 0.0141 0.0408 0.0387 0.0689 0.0798 0.1231 0.2019 0.1404 0.1201 0.2789 0.3447 0.4070 0.3406 0.4101 0.5896 0.3629 0.3678 1.1663 1.1300 0.8652 1.6825 0.3493 1.2318 1.6845 1.6112 0.9535 1.0906 1.9190 0.6464 1.6107 1.8133 2.1190 0.6809 1.7322 3.1541 0.7934 1.5657 0.8061 1.7263 1.2906 1.7303 1.7691 1.5217 1.3573 0.9283 1.6265 2.8781 1.0177 1.5923 1.3381 1.4685 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