Gaussian 09 GINC-KIMIK2076 CBGUSER 000181274 EM64L-G09RevD.01 19-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 154.10179999999997 0 1 AuxInfo=1/0/N:12,10,11,7,4,8,6,5,9,3,2,1/CRV:4.3,6.3,7.3,8.3,9.3,11.1/rA:25OO1NCC3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;s4;s3s5;s4;s3s7;s1s2s5;s3;s1;s11;s4;s4;s6;s7;s8;s10;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1080.inp" -scrdir="/scratch/" chk=000181274.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000181274 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 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 3 3 4 4 4 4 5 5 6 7 7 8 10 10 10 11 11 11 12 12 12 9 11 9 6 8 10 5 7 13 14 6 9 15 8 16 17 18 19 20 12 21 22 23 24 25 1.3806 1.4686 1.2186 1.3898 1.4284 1.4782 1.5043 1.5008 1.1137 1.1133 1.3655 1.4588 1.1006 1.3445 1.0871 1.0907 1.1045 1.1046 1.1037 1.5143 1.1035 1.1036 1.0958 1.0986 1.0985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 6 6 8 5 5 5 7 7 13 4 4 6 3 3 5 4 4 8 3 3 7 1 1 2 3 3 3 18 18 19 1 1 1 12 12 21 11 11 11 23 23 24 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 8 10 10 7 13 14 13 14 14 6 9 9 5 15 15 8 16 16 7 17 17 2 5 5 18 19 20 19 20 20 12 21 22 21 22 22 23 24 25 24 25 25 116.1463 119.6776 120.1405 118.6385 112.0959 109.4392 109.5843 109.9515 110.2411 105.3036 122.4291 118.8115 118.7588 121.4524 117.2847 121.2344 123.0669 115.6707 121.2617 120.9824 115.4163 123.5848 120.2813 111.3777 128.3408 110.2171 111.6982 111.0226 108.4454 107.2032 108.1022 103.8807 107.7474 107.7376 113.6347 113.6272 109.729 111.2392 111.2724 111.2921 108.1042 108.1125 106.6276 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 9 9 9 8 8 10 10 6 6 10 10 6 6 6 8 8 8 7 7 13 13 14 14 5 5 13 13 14 14 4 4 9 9 4 4 6 6 4 4 16 16 1 1 1 21 21 21 22 22 22 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 11 11 11 11 11 11 11 11 11 9 9 11 11 11 6 6 6 6 8 8 8 8 10 10 10 10 10 10 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 9 9 9 9 8 8 8 8 12 12 12 12 12 12 12 12 12 2 5 12 21 22 5 15 5 15 7 17 7 17 18 19 20 18 19 20 6 9 6 9 6 9 8 16 8 16 8 16 3 15 3 15 1 2 1 2 3 17 3 17 23 24 25 23 24 25 23 24 25 0.0664 179.9246 179.9943 -59.1625 59.1645 -6.1096 175.8101 -171.7526 10.1672 5.6656 -175.7559 171.5234 -9.8981 -145.2407 94.1338 -26.6085 48.9687 -71.6567 167.601 1.815 -178.4574 -120.4485 59.2791 124.5503 -55.7221 -2.2407 178.0702 119.7306 -59.9584 -124.6032 55.7077 2.2857 -179.7098 -177.4421 0.5625 0.3424 -179.8137 -179.9199 -0.076 -1.3585 -179.8172 178.3137 -0.1451 -179.8466 -59.2437 59.5266 63.3532 -176.0439 -57.2736 -63.0619 57.541 176.3113 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 130 150 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 25 25 25 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= 4851 NPrTT= 24601 LenC2= 4501 LenP2D= 15448. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.36D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00017 0.00185 0.00577 0.00776 0.00829 0.01322 0.01326 0.01484 0.01817 0.01903 0.01952 0.02207 0.02260 0.04653 0.05361 0.05615 0.05790 0.05816 0.05980 0.06790 0.07158 0.07307 0.09786 0.11024 0.11172 0.13514 0.14247 0.15870 0.15989 0.16000 0.16001 0.16009 0.16033 0.16121 0.16222 0.21908 0.22263 0.22890 0.23541 0.24831 0.24994 0.25079 0.25692 0.28388 0.31386 0.31752 0.31954 0.32176 0.32231 0.33144 0.33194 0.33275 0.33296 0.33337 0.33685 0.33848 0.34049 0.34217 0.34728 0.34753 0.35201 0.36311 0.38367 0.40165 0.45301 0.49782 0.50361 0.55724 0.85131 RFO step: Lambda=-9.88785636D-09. 1 2 3 0.00299950 0.00000939 0.00000000 0.00000813 0.00000102 0.00000102 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 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 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 2.67221 2.81249 2.39195 2.61569 2.68400 2.77773 2.89120 2.87792 2.09749 2.09752 2.60826 2.76952 2.06883 2.57135 2.07004 2.06737 2.09083 2.09181 2.08152 2.88445 2.08913 2.08945 2.08926 2.08581 2.08567 2.01420 2.06569 2.13194 2.08542 1.92713 1.92577 1.92631 1.92965 1.93013 1.82255 2.13120 2.11381 2.03818 2.15394 2.04560 2.08364 2.15290 2.06638 2.06391 2.13551 2.01008 2.13759 2.12663 1.93272 2.22384 1.93660 1.94080 1.91133 1.89506 1.88887 1.88982 1.86418 1.89689 1.89556 1.96288 1.96189 1.88068 1.91863 1.93579 1.93447 1.89148 1.89170 1.89058 0.00109 3.14136 -3.10218 -0.98038 1.06114 -0.00140 3.14122 -3.12481 0.01782 0.00085 3.14070 3.12475 -0.01858 -2.13916 2.03278 -0.05509 1.02082 -1.09043 3.10489 -0.00285 3.13955 -2.14127 1.00112 2.13655 -1.00424 0.00237 -3.13807 2.13852 -1.00192 -2.13479 1.00795 0.00260 -3.14005 -3.13976 0.00077 0.00637 -3.13665 -3.13446 0.00571 -0.00154 -3.14126 3.13890 -0.00082 -3.13935 -1.04786 1.05291 1.06433 -3.12737 -1.02659 -1.06205 1.02943 3.13021 0.00002 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 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 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 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 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 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 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 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 0.00005 -0.00001 -0.00003 0.00002 0.00006 -0.00002 0.00001 0.00002 0.00002 -0.00002 -0.00001 0.00006 0.00000 -0.00002 0.00000 0.00000 0.00010 -0.00007 -0.00001 0.00005 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00007 0.00002 0.00023 -0.00019 0.00004 0.00002 -0.00003 0.00005 -0.00007 -0.00001 0.00000 0.00002 -0.00002 -0.00003 -0.00007 0.00009 -0.00004 -0.00004 0.00008 0.00000 -0.00005 0.00005 0.00005 -0.00005 0.00000 0.00033 -0.00032 0.00001 -0.00001 0.00006 -0.00005 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00002 -0.00001 0.00003 0.00001 -0.00001 -0.00023 -0.00003 -0.00157 -0.00160 -0.00160 -0.00006 -0.00045 -0.00315 -0.00354 0.00028 0.00074 0.00330 0.00376 0.00859 0.00860 0.00886 0.00546 0.00547 0.00573 0.00130 0.00123 0.00120 0.00113 0.00122 0.00115 -0.00110 -0.00129 -0.00101 -0.00121 -0.00104 -0.00124 -0.00082 -0.00042 -0.00075 -0.00035 -0.00044 -0.00024 -0.00051 -0.00031 0.00038 -0.00011 0.00058 0.00008 -0.00023 -0.00021 -0.00024 -0.00020 -0.00018 -0.00021 -0.00021 -0.00019 -0.00022 0.00002 -0.00001 0.00001 -0.00004 0.00001 0.00001 -0.00004 0.00002 0.00000 -0.00001 0.00001 -0.00005 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00002 -0.00001 -0.00002 -0.00006 0.00000 -0.00012 0.00012 -0.00002 0.00002 -0.00001 -0.00005 0.00002 0.00004 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00003 0.00000 0.00003 0.00000 -0.00003 0.00003 0.00002 0.00000 -0.00002 0.00002 0.00001 0.00004 0.00001 -0.00007 0.00000 -0.00003 -0.00002 0.00002 0.00000 0.00000 0.00003 0.00005 -0.00003 0.00073 0.00075 0.00078 -0.00002 -0.00018 -0.00028 -0.00045 0.00002 0.00014 0.00028 0.00039 0.00056 0.00056 0.00059 0.00029 0.00029 0.00032 0.00030 0.00021 0.00036 0.00027 0.00031 0.00021 -0.00031 -0.00031 -0.00033 -0.00033 -0.00030 -0.00030 -0.00017 0.00000 -0.00007 0.00009 -0.00016 -0.00024 -0.00025 -0.00033 0.00016 0.00004 0.00017 0.00004 0.00007 0.00003 0.00007 0.00004 0.00000 0.00005 0.00008 0.00004 0.00009 0.00007 -0.00002 -0.00002 -0.00001 0.00007 -0.00001 -0.00003 0.00004 0.00002 -0.00004 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00008 -0.00008 0.00001 0.00003 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00011 -0.00008 0.00002 0.00004 -0.00004 0.00000 -0.00005 0.00003 0.00003 0.00000 -0.00003 -0.00003 -0.00007 0.00010 -0.00003 -0.00005 0.00008 0.00000 -0.00005 0.00005 0.00002 -0.00005 0.00003 0.00033 -0.00036 0.00003 0.00001 0.00006 -0.00007 0.00002 -0.00001 0.00004 -0.00001 -0.00005 0.00001 -0.00003 -0.00004 0.00002 0.00002 0.00001 0.00002 -0.00018 -0.00006 -0.00084 -0.00084 -0.00082 -0.00007 -0.00062 -0.00343 -0.00398 0.00030 0.00088 0.00357 0.00415 0.00915 0.00916 0.00945 0.00575 0.00576 0.00605 0.00160 0.00143 0.00156 0.00139 0.00153 0.00136 -0.00140 -0.00161 -0.00134 -0.00154 -0.00133 -0.00154 -0.00098 -0.00042 -0.00082 -0.00026 -0.00060 -0.00047 -0.00076 -0.00063 0.00054 -0.00008 0.00074 0.00012 -0.00016 -0.00018 -0.00017 -0.00016 -0.00018 -0.00016 -0.00013 -0.00015 -0.00014 2.67228 2.81247 2.39194 2.61568 2.68407 2.77772 2.89118 2.87796 2.09752 2.09749 2.60826 2.76953 2.06882 2.57134 2.07004 2.06737 2.09091 2.09173 2.08153 2.88448 2.08913 2.08946 2.08926 2.08579 2.08567 2.01421 2.06571 2.13205 2.08534 1.92715 1.92582 1.92627 1.92965 1.93008 1.82258 2.13123 2.11381 2.03815 2.15391 2.04554 2.08374 2.15287 2.06634 2.06398 2.13551 2.01003 2.13764 2.12665 1.93266 2.22387 1.93693 1.94044 1.91136 1.89508 1.88893 1.88975 1.86420 1.89689 1.89560 1.96287 1.96185 1.88069 1.91860 1.93575 1.93448 1.89150 1.89171 1.89061 0.00091 3.14130 -3.10302 -0.98123 1.06032 -0.00148 3.14060 -3.12824 0.01383 0.00115 3.14158 3.12833 -0.01443 -2.13001 2.04193 -0.04564 1.02657 -1.08467 3.11094 -0.00125 3.14098 -2.13971 1.00252 2.13808 -1.00288 0.00097 -3.13968 2.13718 -1.00346 -2.13613 1.00642 0.00162 -3.14047 -3.14058 0.00052 0.00577 -3.13712 -3.13523 0.00508 -0.00099 -3.14133 3.13965 -0.00069 -3.13951 -1.04804 1.05275 1.06417 -3.12754 -1.02675 -1.06218 1.02929 3.13008 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000005 0.014362 0.003000 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -8.658068e-08 Optimization completed on the basis of negligible forces. -- 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 1 1 2 3 3 3 4 4 4 4 5 5 6 7 7 8 10 10 10 11 11 11 12 12 12 9 11 9 6 8 10 5 7 13 14 6 9 15 8 16 17 18 19 20 12 21 22 23 24 25 1.4141 1.4883 1.2658 1.3842 1.4203 1.4699 1.53 1.5229 1.1099 1.11 1.3802 1.4656 1.0948 1.3607 1.0954 1.094 1.1064 1.1069 1.1015 1.5264 1.1055 1.1057 1.1056 1.1038 1.1037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 6 6 8 5 5 5 7 7 13 4 4 6 3 3 5 4 4 8 3 3 7 1 1 2 3 3 3 18 18 19 1 1 1 12 12 21 11 11 11 23 23 24 1 3 3 3 4 4 4 4 4 4 5 5 5 6 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 9 9 9 8 8 10 10 6 6 10 10 6 6 6 8 8 8 7 7 13 13 14 14 5 5 13 13 14 14 4 4 9 9 4 4 6 6 4 4 16 16 1 1 1 21 21 21 22 22 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 11 11 11 11 11 11 11 11 9 9 11 11 11 6 6 6 6 8 8 8 8 10 10 10 10 10 10 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 9 9 9 9 8 8 8 8 12 12 12 12 12 12 12 12 2 5 12 21 22 5 15 5 15 7 17 7 17 18 19 20 18 19 20 6 9 6 9 6 9 8 16 8 16 8 16 3 15 3 15 1 2 1 2 3 17 3 17 23 24 25 23 24 25 23 24 0.0627 179.9866 -177.742 -56.1718 60.7986 -0.0805 179.9789 -179.0384 1.021 0.0488 179.9488 179.0353 -1.0647 -122.5647 116.4696 -3.1563 58.4888 -62.4769 177.8972 -0.1633 179.8827 -122.6859 57.3601 122.4153 -57.5387 0.1358 -179.7982 122.5284 -57.4056 -122.3146 57.7514 0.149 -179.9116 -179.8951 0.0443 0.3648 -179.7166 -179.5915 0.3271 -0.0881 -179.9808 179.846 -0.0467 -179.8715 -60.0381 60.3275 60.9818 -179.1848 -58.8192 -60.851 58.9823 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 154.10179999999997 AuxInfo=1/0/N:12,10,11,7,4,8,6,5,9,3,2,1/CRV:4.3,6.3,7.3,8.3,9.3,11.1/rA:25OO1NCC3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;s4;s3s5;s4;s3s7;s1s2s5;s3;s1;s11;s4;s4;s6;s7;s8;s10;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.255528 0.000000 4.748473 4.270333 0.000000 2.687268 3.716525 2.899019 0.000000 2.345728 2.412179 2.403433 1.504340 0.000000 3.608739 2.881855 1.389763 2.516107 1.365508 0.000000 4.179702 4.901965 2.413531 1.500839 2.492813 2.811537 0.000000 4.961136 5.106407 1.428366 2.502441 2.813434 2.436674 1.344508 0.000000 1.380563 1.218556 3.724100 2.550788 1.458838 2.430982 3.847756 4.272010 0.000000 6.069053 5.202522 1.478171 4.367296 3.745605 2.485851 3.738025 2.499820 4.912505 0.000000 1.468618 2.655544 6.087190 4.151571 3.703554 4.842746 5.646970 6.408939 2.418617 7.326109 0.000000 2.348836 4.122304 7.068019 4.667685 4.675679 5.957574 6.138257 7.124089 3.646322 8.412867 1.514311 0.000000 2.635753 3.998290 3.649446 1.113679 2.149059 3.233544 2.152552 3.220346 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4.097520 2.799784 5.617812 1.106420 8.045978 9.182789 5.536535 5.797738 3.469276 4.814663 2.645793 0.000000 6.731721 5.841549 2.136053 4.922067 4.412947 3.211218 4.113132 2.831185 5.573420 1.106939 7.995779 9.124982 5.801910 5.506670 3.421667 4.842767 2.711098 1.797196 0.000000 6.149949 4.787574 2.110793 4.923767 3.958360 2.578573 4.545938 3.407027 4.821565 1.101494 7.248109 8.544400 5.657221 5.661851 2.286458 5.491787 3.694701 1.788782 1.789815 0.000000 2.119292 2.638501 6.335726 4.741387 4.046443 5.024782 6.201128 6.810501 2.690189 7.464007 1.105522 2.200372 4.812913 4.484940 4.984437 6.955461 7.896882 8.249896 8.004175 7.248439 0.000000 2.118436 2.701596 6.363867 4.734101 4.065942 5.060155 6.196847 6.821427 2.723088 7.507178 1.105690 2.199799 4.457475 4.804168 5.036369 6.939902 7.906781 8.100149 8.247937 7.292616 1.786128 0.000000 3.393760 4.863656 8.194017 5.928903 5.761691 6.982460 7.443431 8.361844 4.591486 9.479733 2.168549 1.105588 5.580049 5.558641 7.149281 7.936564 9.428975 10.137617 10.076738 9.406229 2.550019 2.548439 0.000000 2.674276 4.676292 7.266819 4.733727 4.884642 6.202905 6.190944 7.226074 4.024370 8.640762 2.179651 1.103762 4.152918 4.478025 6.586757 6.569277 8.250226 9.171884 9.287846 8.727168 3.114807 2.550697 1.791625 0.000000 2.675515 4.639749 7.243321 4.742764 4.869423 6.174892 6.197112 7.217360 4.002498 8.604234 2.178640 1.103691 4.534778 4.134993 6.547511 6.587889 8.242437 9.305751 9.072775 8.690924 2.549263 3.113737 1.791713 1.789510 0.000000 2.1609599 0.4579542 0.3815622 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= 144 144 144 144 144 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 4851 NPrTT= 24601 LenC2= 4491 LenP2D= 15338. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.37D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 144 144 144 144 144 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -554.954649211893 -555.038210045520 -0.083560833627 -555.104692963751 -0.066482918232 -554.689045168208 0.415647795543 -555.177303476121 -0.488258307912 -555.211770803794 -0.034467327673 -555.213907626482 -0.002136822688 -555.214141401754 -0.000233775272 -555.214151832213 -0.000010430459 -555.214154809984 -0.000002977772 -555.214096572684 0.000058237301 -555.214096801910 -0.000000229227 -555.214096782870 0.000000019040 -555.214096876432 -0.000000093561 -555.214096891685 -0.000000015253 -555.214096891913 -0.000000000228 -555.214096891931 -0.000000000019 -555.214096891944 -0.000000000013 -555.214096891938 0.000000000006 -555.214096892 19 5.529879970762e+02 -2.680827558868e+03 8.801441799055e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255034. IVT= 84300 IEndB= 84300 NGot= 402653184 MDV= 344986339 LenX= 344986339 LenY= 344964582 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.05531039e+00 5.18069770e-01 8.99197623e-02 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 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001266627 0.022864191 0.000388843 0.007547749 -0.071474159 -0.001576197 -0.010817559 -0.008485777 0.004495520 0.010281010 0.009170270 -0.001241489 0.006971308 -0.002336868 0.001283582 -0.008654432 -0.002067558 -0.003529597 0.005861857 0.009763687 0.001599621 -0.006270686 -0.013345727 -0.003268525 -0.018045057 0.040299941 0.001547843 0.000173522 0.001800024 -0.002505117 -0.001547174 0.001949054 -0.000036537 0.006356523 0.003855690 0.000087904 0.000806506 0.001332162 0.003027595 0.000235995 0.001165498 -0.003261537 0.000072569 0.004366914 0.000033215 -0.005829700 0.004903051 0.000670971 -0.001800377 0.000051407 -0.000100864 0.000086798 0.000971065 -0.000047993 -0.000992893 -0.000004854 0.002454807 0.002653901 0.001561287 -0.000076885 0.003815857 -0.002220046 -0.000911153 0.003794372 -0.002219729 0.000910761 0.006130821 -0.002070213 0.000012225 -0.001022858 0.000156661 -0.004153680 -0.001074679 0.000014030 0.004196688 0.071474159 0.010872149 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -555.222158927099 -555.222226920716 -0.000067993617 -555.222196539773 0.000030380943 -555.222196582174 -0.000000042401 -555.222196702797 -0.000000120623 -555.222196811753 -0.000000108956 -555.222196820784 -0.000000009031 -555.222196820988 -0.000000000204 -555.222196821033 -0.000000000045 -555.222196821046 -0.000000000013 -555.222196821054 -0.000000000008 -555.222196821 11 5.525218565571e+02 -2.664742663495e+03 8.724000824771e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255034. IVT= 84300 IEndB= 84300 NGot= 402653184 MDV= 344986339 LenX= 344986339 LenY= 344964582 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= 10731 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 O O O O O O O O O O O O O O O O O O O O O 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 -18.780253 -18.727243 -14.048838 -9.999081 -9.945160 -9.943580 -9.939759 -9.937977 -9.903077 -9.902476 -9.900780 -9.884981 -0.975161 -0.897897 -0.893860 -0.739776 -0.705367 -0.686042 -0.658370 -0.603536 -0.578725 -0.555109 -0.502688 -0.479400 -0.446428 -0.430885 -0.420689 -0.416258 -0.410010 -0.392844 -0.378485 -0.377923 -0.365894 -0.344553 -0.342771 -0.337665 -0.322168 -0.311967 -0.309459 -0.303237 -0.280251 -0.237163 -0.230496 -0.202898 -0.159016 -0.063892 0.000570 0.055766 0.059049 0.080111 0.084330 0.101588 0.106649 0.117748 0.122293 0.131772 0.137064 0.156825 0.160424 0.165843 0.170918 0.173766 0.186776 0.193616 0.199915 0.203812 0.212540 0.221996 0.231885 0.249230 0.255610 0.266685 0.278192 0.280695 0.289889 0.293887 0.298795 0.311411 0.313329 0.328849 0.339094 0.343380 0.353142 0.375460 0.384117 0.386556 0.392961 0.395911 0.431412 0.437981 0.460071 0.471972 0.485465 0.503970 0.524269 0.526085 0.557949 0.576439 0.626077 0.647393 0.648709 0.670611 0.741964 0.774010 0.815147 0.844731 0.849906 0.853680 0.862536 0.878318 0.890593 0.917192 0.954544 0.973555 0.986324 1.005091 1.046941 1.053243 1.063669 1.073537 1.077360 1.091707 1.104858 1.126301 1.140311 1.172418 1.233074 1.248660 1.279424 1.313408 1.423138 1.495318 1.685080 1.781638 22.335823 22.435327 22.508846 22.528610 22.583547 22.631755 22.635558 22.700316 22.739519 31.487176 41.540552 41.584374 29.115892 29.117584 22.046434 15.956705 15.957621 15.954839 15.959752 15.956725 15.956589 15.954480 15.957595 15.956679 2.465198 2.645965 2.024622 1.531770 1.656454 1.540487 1.538715 1.606672 1.531738 1.567683 1.597506 1.286845 1.458487 1.472295 1.052797 1.063738 1.531326 1.228901 1.092059 1.917699 1.371614 1.338355 1.384659 1.340883 1.457758 1.239068 1.498194 1.243547 2.130605 1.329159 2.212985 2.429292 1.582956 1.723305 1.717571 1.868585 1.615925 1.909807 1.182022 1.145784 1.404221 1.134291 1.158835 1.366475 1.365588 0.966378 1.178435 1.110325 1.513223 1.053806 1.459391 1.628574 1.242283 1.340541 2.061698 1.613515 1.202869 1.432992 1.524290 0.991060 1.565055 1.438613 1.892049 1.688581 1.290898 1.723532 1.650463 1.201841 1.453090 2.549568 1.831980 1.898120 1.986084 1.264270 2.420565 1.600057 1.414965 2.417126 1.745665 2.695369 2.251598 2.109517 1.469508 3.199433 1.965864 2.826103 2.307556 2.191943 2.206972 2.591283 2.697832 2.594424 2.416298 2.976474 2.660966 2.669358 2.781528 3.005452 2.894238 2.997420 2.809387 2.986327 2.933695 2.845024 2.530946 2.614691 2.839432 2.484935 2.597110 2.642494 2.571016 2.812801 2.795558 2.631353 2.841169 2.950550 2.743886 3.222950 3.041252 3.611957 5.090617 5.411486 57.404780 57.398592 57.405322 57.393105 57.398588 57.384894 57.403453 57.391539 57.391964 80.072676 105.848902 105.840347 5.525218565571D+02 PT1627S 2017-09-19T17:42:43.000+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 O O N C C C C C C C C C H H H H H H H H H H H H H -0.280097 -0.262376 -0.107611 -0.456167 0.203733 -0.323769 -0.214857 -0.176476 0.134922 -0.612932 -0.219307 -0.686927 0.229563 0.230871 0.271498 0.220265 0.232848 0.232922 0.237731 0.232980 0.223313 0.223485 0.208946 0.228873 0.228567 0.00000 -9.94358 -9.93976 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0.37058 0.75318 -0.04848 -0.28808 -0.22644 0.00126 -0.03054 0.37850 -0.09004 0.02674 0.07710 -0.02708 -0.26341 0.36119 0.19058 0.10477 -0.04722 0.06376 -0.23614 0.01019 0.09563 0.00061 0.05086 0.23449 0.12883 -0.04083 -0.68347 -0.47809 -0.42521 0.10756 -0.18378 0.02190 -0.04114 -0.07738 0.01313 -0.03913 -0.12245 0.18317 -0.04422 -0.35120 -0.04744 -0.32606 -0.23297 -0.12590 0.97545 -0.09702 -0.40581 -0.56561 -1.00416 0.25615 0.13153 0.05417 0.24467 0.07300 -1.61881 -1.33456 -0.72861 -0.35063 -0.17482 0.07790 0.09753 0.21753 -0.01589 0.17798 0.03974 0.01640 0.02967 -0.01916 0.08485 -0.02319 0.00366 -0.09184 0.01570 -0.03350 -0.12259 -0.03990 0.00611 -0.00499 -0.00248 -0.00461 -0.00408 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 H 1S 2S 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|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 1.13241 0.85927 0.94950 0.90915 0.97317 1.17430 1.26292 0.16732 0.38663 0.47931 1.13251 0.85920 0.97096 0.86037 1.28700 1.04139 1.05213 0.45020 0.23783 0.40156 1.15909 0.83123 0.82053 0.67585 0.96489 0.96590 1.17532 0.03187 0.06015 0.40926 1.17424 0.81423 0.72407 0.66006 0.88113 0.86457 0.93785 0.08414 0.10013 0.22209 1.17425 0.81408 0.74155 0.40926 0.88448 0.88689 0.85341 -0.03719 -0.18837 0.25049 1.17440 0.81404 0.76094 0.51156 0.84936 0.96995 0.76621 0.09295 0.16518 0.21678 1.17438 0.81423 0.74638 0.50993 0.88917 0.93051 0.77721 -0.05087 0.15450 0.25548 1.17439 0.81426 0.76016 0.43279 0.96537 0.80810 0.82060 0.11533 0.02243 0.26507 1.17460 0.81388 0.79933 0.26120 0.86818 0.83694 0.74902 0.09337 0.07783 0.18819 1.17425 0.81440 0.73629 0.70367 0.84372 0.88867 0.95882 0.11932 0.16087 0.21111 1.17443 0.81422 0.74951 0.59205 0.69513 0.90652 0.97503 0.01896 0.08965 0.19902 1.17422 0.81436 0.72618 0.68059 0.89732 0.88791 0.93230 0.17347 0.15813 0.23351 0.51045 0.25664 0.51044 0.25651 0.50975 0.21391 0.51366 0.27494 0.51579 0.25149 0.51072 0.25193 0.51057 0.25126 0.51101 0.25755 0.51296 0.26333 0.51343 0.26466 0.50794 0.28470 0.50915 0.26428 0.50913 0.26424 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 O O N C C C C C C C C C H H H H H H H H H H H H H -0.293967 -0.293167 -0.094094 -0.462508 0.211150 -0.321384 -0.200923 -0.178505 0.137459 -0.611111 -0.214506 -0.677996 0.232904 0.233055 0.276348 0.211399 0.232725 0.237350 0.238162 0.231441 0.223710 0.221909 0.207362 0.226565 0.226624 0.00000 -1.15052553e+00 5.15270341e-01 3.86822426e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9243 1.3097 0.0983 3.2057 -49.9031 -73.5599 -73.5486 5.9910 -0.1642 -0.1757 15.7675 -7.8894 -7.8781 5.9910 -0.1642 -0.1757 -23.1138 10.7155 0.1465 -24.9414 -14.3234 0.3022 4.9549 -4.2986 0.7502 -0.4197 -2604.9400 -675.8845 -101.0778 -15.4039 6.5726 -2.1882 -6.1551 10.3183 -5.5762 -601.7057 -525.7234 -133.5834 -2.1726 3.8856 -2.1580 0 -555.2221968 3.029E-9 1.076E-5 11.7227228,-5.8655562,-5.8571666,4.4541514,-0.1220992,-0.1306387 C01 [X(C9H13N1O2)] -1.1505255 0.5152703 0.0386822 @ 0.000014774 0.000014899 -0.000019090 -0.000003985 0.000005858 -0.000002626 -0.000003413 -0.000012474 0.000021598 0.000021541 -0.000010201 0.000004191 -0.000012407 0.000021319 0.000007512 0.000021319 -0.000008273 -0.000024610 -0.000025817 0.000003851 0.000003954 0.000006874 0.000027280 -0.000011080 -0.000007523 -0.000033771 0.000010782 0.000000417 -0.000004899 -0.000013991 -0.000006401 0.000002165 0.000020733 0.000000955 0.000009442 0.000002628 -0.000006741 0.000000432 0.000001465 -0.000001990 -0.000002141 0.000000969 -0.000010069 -0.000000727 0.000001588 0.000006730 -0.000000262 0.000014719 -0.000002105 -0.000007398 0.000009751 0.000002336 0.000002048 -0.000003758 0.000001813 -0.000002470 -0.000006404 -0.000000492 -0.000008013 -0.000008973 -0.000002771 -0.000002751 -0.000008453 0.000004209 0.000007780 -0.000009523 0.000001216 -0.000002081 0.000001037 0.000000151 0.000001896 0.000004698 0.000001379 -0.000001512 0.000002882 154.10179999999997 AuxInfo=1/0/N:12,10,11,7,4,8,6,5,9,3,2,1/CRV:4.3,6.3,7.3,8.3,9.3,11.1/rA:25OO1NCC3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;s4;s3s5;s4;s3s7;s1s2s5;s3;s1;s11;s4;s4;s6;s7;s8;s10;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000181274 EM64L-G09RevD.01 19-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C9H13NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 154.10179999999997 0 1 AuxInfo=1/0/N:12,10,11,7,4,8,6,5,9,3,2,1/CRV:4.3,6.3,7.3,8.3,9.3,11.1/rA:25OO1NCC3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;s4;s3s5;s4;s3s7;s1s2s5;s3;s1;s11;s4;s4;s6;s7;s8;s10;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29939.inp" -scrdir="/scratch/" chk=000181274-Freq.chk nprocshared=4 mem=3GB #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 000181274 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 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000100 0.000023 0.048675 0.016719 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.651951e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 684.5985425283 146 340 146 45 45 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 25 25 25 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 0 154.10179999999997 AuxInfo=1/0/N:12,10,11,7,4,8,6,5,9,3,2,1/CRV:4.3,6.3,7.3,8.3,9.3,11.1/rA:25OO1NCC3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;s4;s3s5;s4;s3s7;s1s2s5;s3;s1;s11;s4;s4;s6;s7;s8;s10;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.343212 0.000000 4.803563 4.249062 0.000000 2.756848 3.809468 2.958979 0.000000 2.369615 2.450380 2.434122 1.529960 0.000000 3.636569 2.865525 1.384164 2.547681 1.380233 0.000000 4.263525 4.957508 2.436676 1.522931 2.507135 2.806757 0.000000 5.022866 5.105282 1.420314 2.539564 2.820440 2.408443 1.360701 0.000000 1.414074 1.265767 3.731708 2.608810 1.465570 2.423988 3.890656 4.282840 0.000000 6.120013 5.157598 1.469910 4.428452 3.782497 2.498398 3.761380 2.496618 4.915717 0.000000 1.488303 2.733750 6.140370 4.242289 3.739502 4.872049 5.751743 6.480225 2.453661 7.367809 0.000000 2.420503 4.229263 7.210234 4.842500 4.778528 6.054775 6.351335 7.302778 3.732252 8.539673 1.526385 0.000000 2.698272 4.111697 3.743856 1.109946 2.180189 3.283800 2.176834 3.274479 2.897232 5.187709 4.085914 4.498312 0.000000 2.695588 4.115271 3.742769 1.109962 2.180594 3.282683 2.177199 3.273669 2.898913 5.178909 4.084693 4.471509 1.754361 0.000000 3.989210 2.517882 2.121316 3.538102 2.141587 1.094776 3.900752 3.390264 2.601966 2.680670 4.983754 6.330934 4.195074 4.193784 0.000000 4.975064 5.956451 3.413527 2.259630 3.520194 3.901299 1.095418 2.112484 4.823671 4.609049 6.441998 6.831213 2.617710 2.620097 4.994648 0.000000 6.107756 6.152193 2.129743 3.546350 3.911234 3.367937 2.155671 1.094006 5.370782 2.625164 7.570475 8.360513 4.205114 4.204758 4.243971 2.466997 0.000000 6.774065 5.894810 2.132673 4.933203 4.443096 3.242861 4.097520 2.799784 5.617812 1.106419 8.045978 9.182789 5.536535 5.797738 3.469276 4.814663 2.645793 0.000000 6.731721 5.841549 2.136053 4.922067 4.412946 3.211218 4.113132 2.831185 5.573421 1.106939 7.995779 9.124981 5.801911 5.506670 3.421667 4.842767 2.711098 1.797197 0.000000 6.149948 4.787574 2.110793 4.923767 3.958360 2.578572 4.545938 3.407027 4.821565 1.101494 7.248108 8.544399 5.657221 5.661851 2.286458 5.491787 3.694700 1.788782 1.789815 0.000000 2.119293 2.638501 6.335727 4.741387 4.046444 5.024783 6.201129 6.810501 2.690189 7.464008 1.105522 2.200372 4.812913 4.484941 4.984437 6.955461 7.896882 8.249896 8.004175 7.248439 0.000000 2.118437 2.701596 6.363867 4.734101 4.065943 5.060156 6.196847 6.821427 2.723087 7.507178 1.105690 2.199799 4.457475 4.804168 5.036369 6.939903 7.906780 8.100149 8.247938 7.292615 1.786128 0.000000 3.393760 4.863655 8.194017 5.928902 5.761691 6.982460 7.443431 8.361843 4.591485 9.479733 2.168550 1.105587 5.580048 5.558641 7.149280 7.936564 9.428974 10.137617 10.076737 9.406228 2.550019 2.548438 0.000000 2.674276 4.676292 7.266819 4.733727 4.884643 6.202905 6.190943 7.226074 4.024369 8.640762 2.179651 1.103762 4.152917 4.478025 6.586757 6.569277 8.250226 9.171884 9.287846 8.727168 3.114807 2.550698 1.791625 0.000000 2.675516 4.639749 7.243322 4.742764 4.869424 6.174893 6.197113 7.217360 4.002498 8.604234 2.178641 1.103691 4.534778 4.134994 6.547511 6.587890 8.242437 9.305751 9.072776 8.690924 2.549264 3.113738 1.791713 1.789510 0.000000 C9H13NO2 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 0 154.10179999999997 AuxInfo=1/0/N:12,10,11,7,4,8,6,5,9,3,2,1/CRV:4.3,6.3,7.3,8.3,9.3,11.1/rA:25OO1NCC3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;s4;s3s5;s4;s3s7;s1s2s5;s3;s1;s11;s4;s4;s6;s7;s8;s10;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 2.1609601 0.4579542 0.3815622 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= 4851 NPrTT= 24601 LenC2= 4491 LenP2D= 15338. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.37D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 143 144 144 144 144 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -554.969341593443 -555.044539875584 -0.075198282140 -555.088334920284 -0.043795044701 -554.737271719904 0.351063200380 -555.197228682249 -0.459956962345 -555.217295194161 -0.020066511912 -555.221767500783 -0.004472306623 -555.222209625231 -0.000442124448 -555.222222628606 -0.000013003375 -555.222226205375 -0.000003576769 -555.222192799276 0.000033406099 -555.222192999619 -0.000000200343 -555.222192971123 0.000000028497 -555.222193051629 -0.000000080507 -555.222193068226 -0.000000016597 -555.222193068621 -0.000000000395 -555.222193068646 -0.000000000025 -555.222193068649 -0.000000000003 -555.222193068653 -0.000000000004 -555.222193069 19 5.525218872231e+02 -2.664742813601e+03 8.724001907805e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255278. IVT= 84544 IEndB= 84544 NGot= 402653184 MDV= 344986095 LenX= 344986095 LenY= 344964338 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= 10731 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652784 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59178156. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 5.83D-15 1.28D-09 XBig12= 4.08D+02 1.41D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 5.83D-15 1.28D-09 XBig12= 1.79D+02 3.39D+00. 75 vectors produced by pass 2 Test12= 5.83D-15 1.28D-09 XBig12= 5.36D-01 1.21D-01. 75 vectors produced by pass 3 Test12= 5.83D-15 1.28D-09 XBig12= 1.58D-04 1.32D-03. 42 vectors produced by pass 4 Test12= 5.83D-15 1.28D-09 XBig12= 1.60D-08 1.64D-05. 5 vectors produced by pass 5 Test12= 5.83D-15 1.28D-09 XBig12= 1.77D-12 1.45D-07. 1 vectors produced by pass 6 Test12= 5.83D-15 1.28D-09 XBig12= 4.73D-16 2.09D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 348 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 176.244 0.823 112.718 -0.488 -0.129 63.588 304.520 6.209 220.676 -1.230 -0.306 98.939 (Enter /mnt/data/applications/G09/g09/l716.exe) PT793.400S 2017-09-19T17:46:14.000+02:00 -18.78025 -18.72724 -14.04884 -9.99908 -9.94516 -9.94358 -9.93976 -9.93797 -9.90308 -9.90247 -9.90078 -9.88498 -0.97516 -0.89789 -0.89386 -0.73978 -0.70536 -0.68604 -0.65837 -0.60354 -0.57872 -0.55511 -0.50269 -0.47940 -0.44643 -0.43088 -0.42069 -0.41626 -0.41001 -0.39284 -0.37848 -0.37792 -0.36589 -0.34455 -0.34277 -0.33766 -0.32217 -0.31197 -0.30946 -0.30324 -0.28025 -0.23716 -0.23049 -0.20290 -0.15901 -0.06389 0.00057 0.05577 0.05905 0.08011 0.08433 0.10159 0.10665 0.11775 0.12230 0.13177 0.13707 0.15683 0.16042 0.16585 0.17093 0.17377 0.18678 0.19362 0.19992 0.20383 0.21254 0.22200 0.23189 0.24924 0.25561 0.26669 0.27819 0.28069 0.28989 0.29390 0.29886 0.31141 0.31333 0.32884 0.33911 0.34338 0.35314 0.37546 0.38414 0.38656 0.39298 0.39591 0.43142 0.43798 0.46008 0.47197 0.48547 0.50397 0.52427 0.52609 0.55794 0.57644 0.62607 0.64739 0.64872 0.67060 0.74197 0.77401 0.81514 0.84473 0.84991 0.85368 0.86254 0.87832 0.89061 0.91719 0.95456 0.97356 0.98632 1.00509 1.04694 1.05325 1.06368 1.07354 1.07737 1.09170 1.10487 1.12631 1.14032 1.17243 1.23308 1.24867 1.27942 1.31343 1.42315 1.49532 1.68508 1.78163 22.33583 22.43533 22.50885 22.52861 22.58355 22.63176 22.63556 22.70032 22.73952 31.48718 41.54055 41.58438 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 O O N C C C C C C C C C H H H H H H H H H H H H H -0.293970 -0.293176 -0.094199 -0.462458 0.211086 -0.321298 -0.201056 -0.178375 0.137499 -0.611082 -0.214524 -0.677967 0.232905 0.233055 0.276350 0.211409 0.232716 0.237345 0.238158 0.231436 0.223709 0.221910 0.207354 0.226557 0.226616 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O N C C C C C C C C C -0.293970 -0.293176 -0.094199 0.003502 0.211086 -0.044948 0.010353 0.054341 0.137499 0.095856 0.231095 -0.017438 0.00000 -1.13684141e+00 5.45845469e-01 1.96241311e-02 1.76244337e+02 8.22901498e-01 1.12717591e+02 -4.88478938e-01 -1.29136838e-01 6.35877252e+01 -17.6003 -7.6787 -6.0666 -0.0009 -0.0007 -0.0005 22.8425 30.6741 67.2744 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.9111 30.4946 67.2443 73.6150 94.0840 132.2251 166.5854 216.9891 241.5975 273.4797 294.8115 358.2438 373.4246 427.1053 459.6819 522.9968 529.5379 656.7434 691.8348 729.6194 738.3713 796.5255 803.3697 884.3334 928.3571 930.4463 931.6957 985.4948 990.4680 1014.9823 1037.8850 1095.7371 1110.2378 1116.2175 1136.5696 1171.4128 1192.1858 1192.2933 1245.0983 1258.2004 1313.2454 1351.6711 1373.7106 1383.7889 1395.9029 1409.6095 1449.0481 1462.3763 1467.6314 1474.3179 1481.5950 1488.1465 1494.1272 1585.0911 1625.3710 1694.7830 2946.8389 2968.0691 2970.0225 2991.6313 3002.7795 3042.3982 3058.6759 3088.3336 3101.9697 3107.8701 3141.0783 3155.8823 3172.7131 2.3402 1.3031 2.4060 3.3403 3.6770 2.6031 2.3822 4.0346 1.4221 2.7297 4.6324 3.6118 4.0516 3.5241 4.7085 2.3318 5.2407 7.2157 4.4749 1.5485 7.4344 1.1002 3.7650 3.4107 3.7734 1.3321 1.2790 1.7696 2.6973 2.5603 3.3573 1.6147 2.2147 1.2902 1.4707 3.8542 1.1471 1.0818 1.1356 2.8822 1.3630 1.4156 2.2832 1.9943 1.2830 2.3622 1.2751 1.0412 1.0427 1.0566 1.0912 1.0709 1.1085 10.0033 7.1512 6.1002 1.0594 1.0362 1.1004 1.0356 1.0579 1.1021 1.1063 1.0986 1.1022 1.0979 1.0855 1.0928 1.1003 0.0005 0.0007 0.0064 0.0107 0.0192 0.0268 0.0390 0.1119 0.0489 0.1203 0.2372 0.2731 0.3329 0.3788 0.5862 0.3758 0.8658 1.8337 1.2619 0.4857 2.3881 0.4113 1.4317 1.5715 1.9161 0.6795 0.6541 1.0126 1.5590 1.5540 2.1308 1.1422 1.6084 0.9471 1.1193 3.1161 0.9606 0.9061 1.0372 2.6883 1.3850 1.5238 2.5385 2.2500 1.4730 2.7654 1.5775 1.3119 1.3233 1.3532 1.4113 1.3973 1.4580 14.8082 11.1309 10.3235 5.4202 5.3784 5.7192 5.4611 5.6199 6.0104 6.0978 6.1734 6.2484 6.2479 6.3101 6.4124 6.5254 1.0659 0.6606 0.6887 4.2736 2.0553 2.4546 0.8736 4.6344 0.1023 3.1489 3.9848 8.6092 0.1578 0.0152 5.7104 34.5039 1.3521 0.1885 37.7318 17.9699 3.4449 3.2735 14.1075 15.3853 3.0220 1.7081 12.4843 5.1071 46.3426 88.7286 325.0859 10.6177 6.6246 1.7349 5.2022 511.4950 11.3910 1.1080 0.0354 118.9706 1.6096 14.1127 12.5247 41.4910 17.4937 40.4166 14.0110 11.4610 13.3654 7.5051 1.0290 11.4405 37.4299 487.5245 123.9762 111.5806 50.8769 109.4984 27.3539 26.3403 27.4732 34.8377 11.7059 36.8936 49.6633 12.6884 2.5684 1.8319 31.2328 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.07 0.00 0.00 0.05 0.00 0.00 -0.02 0.00 0.00 0.09 0.00 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.01 0.00 0.00 0.06 0.00 0.00 -0.17 0.00 0.00 0.07 0.00 0.01 -0.24 0.03 0.02 0.12 -0.03 -0.03 0.12 0.00 0.00 -0.03 0.00 0.00 0.09 0.00 0.00 -0.01 0.16 -0.10 -0.32 -0.19 0.11 -0.30 0.01 0.00 0.02 0.07 0.17 0.21 -0.08 -0.19 0.19 0.00 0.01 -0.24 -0.06 -0.18 -0.38 0.07 0.20 -0.36 0.00 0.00 0.04 0.00 0.00 -0.01 0.00 0.00 -0.08 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 -0.05 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 0.07 0.00 0.00 0.07 0.00 0.00 -0.06 0.01 0.01 0.03 0.00 -0.01 0.03 0.00 0.00 -0.06 0.00 0.00 0.04 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