Gaussian 09 GINC-KIMIK2152 CBGUSER 000112849 EM64L-G09RevD.01 8-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 168.10849999999994 0 1 AuxInfo=1/0/N:12,10,11,8,9,7,6,5,13,3,4,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.2,12.1/rA:21OO1N2NC3C3CC3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s5;s1s5;s6;s6;s8;s9;s10s11;s1s2s4;s7;s7;s8;s9;s10;s11;s12;s4;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24692.inp" -scrdir="/scratch/" chk=000112849.chk nprocshared=12 mem=21GB #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 000112849 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 7 13 13 4 5 13 21 6 7 8 9 14 15 10 16 11 17 12 18 12 19 20 1.4194 1.3601 1.2305 1.3443 1.2927 1.3761 1.0153 1.4967 1.5082 1.3949 1.3949 1.0949 1.0946 1.3948 1.0852 1.3949 1.0865 1.3949 1.0862 1.3947 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 4 3 3 13 3 3 6 5 5 8 1 1 1 5 5 14 6 6 10 6 6 11 8 8 12 9 9 12 10 10 11 1 1 2 1 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 5 13 21 21 6 7 7 8 9 9 5 14 15 14 15 15 10 16 16 11 17 17 12 18 18 12 19 19 11 20 20 2 4 4 120.7674 118.1028 126.54 114.006 119.4469 119.504 121.6192 118.8761 120.0566 119.948 119.9953 115.5229 107.2926 106.7356 109.1431 109.1638 108.7931 120.0057 122.495 117.499 119.9948 121.7216 118.2835 119.9989 120.0357 119.9654 120.0083 120.0188 119.9729 119.9969 119.9931 120.01 120.5247 117.3333 122.1419 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 7 7 5 5 4 4 3 3 21 21 3 3 7 7 3 3 3 6 6 6 5 5 9 9 5 5 8 8 6 6 16 16 6 6 17 17 8 8 18 18 9 9 19 19 1 1 1 1 1 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 7 7 7 13 13 4 4 5 5 13 13 13 13 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 5 14 15 2 4 13 21 6 7 1 2 1 2 8 9 8 9 1 14 15 1 14 15 10 16 10 16 11 17 11 17 12 18 12 18 12 19 12 19 11 20 11 20 10 20 10 20 3.8437 -118.1105 125.4061 178.1117 -2.046 1.5943 -179.3885 -179.7429 0.5684 -0.8823 178.9572 -179.8514 -0.0119 -179.6921 0.2309 0.0052 179.9282 -3.1639 117.7946 -123.4122 177.1455 -61.896 56.8972 179.9184 0.1135 -0.0047 -179.8096 -179.9137 0.0681 0.0094 179.9912 -0.0001 -179.9498 179.8144 -0.1353 -0.0094 179.9845 -179.9918 0.0021 0.0001 -179.982 179.9499 -0.0322 0.0047 179.9868 -179.9893 -0.0071 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 114 126 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 21 21 21 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= 4465 NPrTT= 23302 LenC2= 4134 LenP2D= 14604. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 8.51D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00205 0.00644 0.01707 0.01787 0.01963 0.02116 0.02153 0.02156 0.02157 0.02157 0.02157 0.02158 0.02163 0.02202 0.02466 0.05800 0.06358 0.06879 0.10972 0.12067 0.14871 0.15361 0.15996 0.16002 0.16021 0.16108 0.18325 0.21563 0.21987 0.22031 0.22458 0.23894 0.24862 0.25582 0.27772 0.29967 0.33716 0.33993 0.34487 0.35113 0.35263 0.35271 0.35307 0.35410 0.36343 0.42276 0.42299 0.44863 0.45241 0.46266 0.46607 0.47043 0.48261 0.50670 0.58017 0.64974 0.90336 RFO step: Lambda=-1.27891079D-07. 1 2 3 0.00226686 0.00000241 0.00000000 0.00000444 0.00000412 0.00000412 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.81984 2.65287 2.35413 2.65219 2.50602 2.65404 1.92735 2.79336 2.87249 2.68933 2.69448 2.09678 2.07597 2.66818 2.07035 2.65801 2.06726 2.66924 2.06991 2.67836 2.07017 2.06998 2.03367 2.01898 2.21294 1.99103 2.03625 2.07090 2.08296 2.12795 2.11758 2.09552 2.07001 1.94539 1.88945 1.81454 1.92738 1.97522 1.90714 2.10509 2.10810 2.06996 2.10468 2.06837 2.11013 2.09931 2.08843 2.09545 2.10099 2.08909 2.09309 2.08629 2.09801 2.09889 2.13373 1.98606 2.16207 0.76472 -1.35840 2.89821 2.82285 -0.37212 0.40570 -3.05959 -3.12788 0.06882 -0.24242 2.84480 -3.05303 0.03420 -3.01075 0.11743 0.07424 -3.08076 -0.61244 1.48854 -2.65040 2.58613 -1.59608 0.54817 3.12897 -0.00352 0.00059 -3.13190 -3.12902 0.01477 -0.00047 -3.13987 0.00095 -3.14064 3.13363 -0.00795 -0.00118 -3.13804 3.13816 0.00130 -0.00259 3.13732 3.13899 -0.00429 0.00272 -3.13719 3.13956 -0.00035 -0.00007 0.00002 0.00004 0.00017 -0.00006 -0.00005 -0.00001 -0.00001 0.00005 0.00000 -0.00001 -0.00002 0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00004 0.00000 -0.00003 0.00004 -0.00002 0.00003 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00002 0.00002 0.00002 -0.00004 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00002 -0.00003 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00002 0.00003 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00036 -0.00019 0.00003 0.00022 -0.00019 -0.00011 0.00000 0.00013 0.00004 -0.00017 -0.00012 -0.00001 -0.00003 -0.00002 0.00001 0.00002 0.00000 -0.00005 -0.00001 -0.00006 -0.00003 -0.00001 -0.00010 -0.00022 0.00005 -0.00022 0.00028 -0.00003 0.00020 -0.00014 -0.00006 -0.00005 0.00012 -0.00023 0.00002 0.00003 0.00022 -0.00009 0.00005 -0.00009 0.00014 -0.00005 -0.00002 0.00011 -0.00009 0.00003 -0.00004 0.00001 -0.00007 0.00005 0.00002 0.00002 -0.00001 -0.00002 0.00000 -0.00005 0.00004 0.00100 0.00085 0.00078 -0.00121 -0.00142 -0.00015 0.00021 0.00053 -0.00029 0.00099 0.00078 0.00071 0.00049 0.00129 0.00135 0.00214 0.00220 -0.00011 -0.00010 0.00007 -0.00096 -0.00095 -0.00078 -0.00001 0.00012 -0.00007 0.00006 -0.00003 -0.00009 0.00003 -0.00003 0.00010 0.00011 -0.00003 -0.00002 -0.00002 0.00007 0.00004 0.00013 -0.00009 -0.00006 -0.00010 -0.00008 0.00005 0.00003 -0.00004 -0.00006 -0.00006 0.00008 0.00003 0.00022 -0.00001 -0.00012 -0.00005 -0.00005 0.00008 0.00010 0.00002 -0.00004 0.00011 0.00004 0.00001 0.00002 0.00001 0.00003 0.00002 0.00006 0.00002 0.00001 0.00028 0.00009 0.00015 -0.00002 0.00019 -0.00001 0.00019 -0.00019 -0.00009 0.00009 -0.00001 0.00027 0.00000 0.00012 0.00005 -0.00041 -0.00001 0.00004 -0.00007 0.00004 -0.00002 -0.00006 0.00008 -0.00005 0.00004 0.00001 0.00003 -0.00003 0.00000 0.00002 -0.00003 0.00001 -0.00007 0.00011 -0.00003 -0.00120 -0.00143 -0.00148 0.00007 0.00029 -0.00105 0.00012 -0.00022 -0.00005 0.00088 0.00111 -0.00028 -0.00006 0.00182 0.00174 0.00165 0.00157 0.00109 0.00130 0.00103 0.00127 0.00148 0.00120 -0.00008 0.00011 0.00000 0.00019 0.00011 0.00010 0.00003 0.00002 -0.00006 0.00003 -0.00024 -0.00015 -0.00001 -0.00001 0.00001 0.00000 0.00009 -0.00002 -0.00001 -0.00011 -0.00005 0.00005 -0.00005 0.00006 -0.00042 -0.00011 0.00006 0.00044 -0.00020 -0.00023 -0.00005 0.00009 0.00012 -0.00007 -0.00010 -0.00005 0.00007 0.00002 0.00002 0.00004 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00017 -0.00014 0.00018 -0.00024 0.00046 -0.00003 0.00038 -0.00032 -0.00015 0.00004 0.00011 0.00002 0.00002 0.00015 0.00028 -0.00050 0.00004 -0.00005 0.00006 -0.00001 -0.00004 0.00005 -0.00001 -0.00002 0.00000 0.00002 -0.00004 0.00002 0.00002 0.00005 -0.00004 -0.00001 -0.00006 0.00005 0.00001 -0.00020 -0.00057 -0.00069 -0.00114 -0.00113 -0.00120 0.00034 0.00031 -0.00033 0.00188 0.00189 0.00042 0.00043 0.00310 0.00309 0.00379 0.00378 0.00098 0.00121 0.00110 0.00030 0.00053 0.00042 -0.00009 0.00023 -0.00007 0.00025 0.00008 0.00001 0.00007 -0.00001 0.00004 0.00014 -0.00027 -0.00017 -0.00003 0.00006 0.00005 0.00013 0.00000 -0.00009 -0.00010 -0.00019 0.00000 0.00008 -0.00009 0.00000 2.81942 2.65276 2.35419 2.65263 2.50582 2.65380 1.92730 2.79344 2.87261 2.68926 2.69439 2.09673 2.07605 2.66820 2.07037 2.65805 2.06727 2.66923 2.06992 2.67836 2.07016 2.06998 2.03384 2.01884 2.21311 1.99078 2.03672 2.07087 2.08334 2.12764 2.11743 2.09556 2.07012 1.94541 1.88947 1.81469 1.92766 1.97473 1.90717 2.10504 2.10817 2.06995 2.10464 2.06842 2.11012 2.09928 2.08843 2.09547 2.10095 2.08911 2.09312 2.08634 2.09797 2.09888 2.13367 1.98611 2.16208 0.76452 -1.35897 2.89752 2.82171 -0.37324 0.40450 -3.05926 -3.12756 0.06849 -0.24055 2.84669 -3.05261 0.03463 -3.00765 0.12052 0.07804 -3.07698 -0.61145 1.48974 -2.64929 2.58644 -1.59556 0.54860 3.12888 -0.00329 0.00052 -3.13165 -3.12894 0.01478 -0.00041 -3.13988 0.00099 -3.14049 3.13336 -0.00812 -0.00121 -3.13798 3.13820 0.00143 -0.00259 3.13723 3.13889 -0.00447 0.00271 -3.13711 3.13947 -0.00035 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000173 0.000024 0.009606 0.002267 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.731679e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 7 13 13 4 5 13 21 6 7 8 9 14 15 10 16 11 17 12 18 12 19 20 1.4922 1.4038 1.2458 1.4035 1.3261 1.4045 1.0199 1.4782 1.5201 1.4231 1.4259 1.1096 1.0986 1.4119 1.0956 1.4066 1.0939 1.4125 1.0954 1.4173 1.0955 1.0954 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 4 3 3 13 3 3 6 5 5 8 1 1 1 5 5 14 6 6 10 6 6 11 8 8 12 9 9 12 10 10 11 1 1 2 1 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 5 13 21 21 6 7 7 8 9 9 5 14 15 14 15 15 10 16 16 11 17 17 12 18 18 12 19 19 11 20 20 2 4 4 116.5209 115.6789 126.7919 114.0775 116.6687 118.6541 119.3447 121.9228 121.3286 120.0642 118.6028 111.4626 108.2575 103.9655 110.4309 113.172 109.271 120.6126 120.7855 118.5999 120.5894 118.5089 120.9016 120.2814 119.658 120.0605 120.3779 119.6961 119.9254 119.5356 120.207 120.2573 122.2535 113.7927 123.8777 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 7 7 5 5 4 4 3 3 21 21 3 3 7 7 3 3 3 6 6 6 5 5 9 9 5 5 8 8 6 6 16 16 6 6 17 17 8 8 18 18 9 9 19 1 1 1 1 1 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 7 7 7 13 13 4 4 5 5 13 13 13 13 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 5 14 15 2 4 13 21 6 7 1 2 1 2 8 9 8 9 1 14 15 1 14 15 10 16 10 16 11 17 11 17 12 18 12 18 12 19 12 19 11 20 11 20 10 20 10 43.8155 -77.8307 166.0553 161.7372 -21.3208 23.2449 -175.3018 -179.2141 3.9432 -13.8898 162.9952 -174.9257 1.9593 -172.5034 6.7283 4.2539 -176.5145 -35.09 85.2868 -151.8565 148.1744 -91.4487 31.408 179.2765 -0.2018 0.0339 -179.4444 -179.2795 0.8464 -0.0271 -179.9012 0.0542 -179.9452 179.5438 -0.4556 -0.0678 -179.7965 179.8033 0.0746 -0.1486 179.755 179.8508 -0.2456 0.1556 -179.7479 179.8836 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 168.10849999999994 AuxInfo=1/0/N:12,10,11,8,9,7,6,5,13,3,4,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.2,12.1/rA:21OO1N2NC3C3CC3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s5;s1s5;s6;s6;s8;s9;s10s11;s1s2s4;s7;s7;s8;s9;s10;s11;s12;s4;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.250346 0.000000 2.804041 3.538070 0.000000 2.337212 2.282460 1.344322 0.000000 2.476706 4.001704 1.292724 2.261762 0.000000 3.846040 5.498265 2.411869 3.644788 1.496729 0.000000 1.419434 3.542004 2.447432 2.718463 1.508153 2.587450 0.000000 4.339872 6.319567 3.668835 4.767204 2.505443 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 N 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 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AuxInfo=1/0/N:12,10,11,8,9,7,6,5,13,3,4,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.2,12.1/rA:21OO1N2NC3C3CC3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s5;s1s5;s6;s6;s8;s9;s10s11;s1s2s4;s7;s7;s8;s9;s10;s11;s12;s4;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.321478 0.000000 2.830897 3.632678 0.000000 2.352463 2.339858 1.403478 0.000000 2.489393 4.100945 1.326127 2.311141 0.000000 3.817407 5.560108 2.413213 3.680984 1.478181 0.000000 1.492194 3.611672 2.458642 2.681373 1.520058 2.621418 0.000000 4.390609 6.449409 3.712503 4.838681 2.529405 1.423132 3.024250 0.000000 4.937807 6.350471 2.832767 4.233934 2.515922 1.425859 3.917050 2.449748 0.000000 5.784990 7.823072 4.873046 6.110408 3.822508 2.462793 4.435923 1.411939 2.824982 0.000000 6.204975 7.736728 4.237528 5.639415 3.808847 2.460214 5.081074 2.823198 1.406556 2.444952 0.000000 6.569150 8.392798 5.089666 6.451439 4.326971 2.848899 5.298383 2.449500 2.450204 1.412504 1.417327 0.000000 1.403839 1.245754 2.510636 1.404455 2.858577 4.323014 2.463365 5.221841 5.164959 6.591694 6.541724 7.162797 0.000000 2.120190 3.908110 2.959644 3.044199 2.172380 3.154670 1.109569 3.407564 4.436153 4.771452 5.547170 5.693017 2.866097 0.000000 2.055408 4.368315 3.344640 3.687937 2.198083 2.811710 1.098558 2.745144 4.195978 4.085626 5.167523 5.130644 3.316313 1.800709 0.000000 4.041159 6.256502 4.080193 4.970543 2.771162 2.195821 2.666717 1.095580 3.452462 2.162136 3.918517 3.431461 5.080687 2.931437 2.121185 0.000000 4.999239 6.028484 2.478969 3.818219 2.707313 2.172276 4.222325 3.435205 1.093949 3.918846 2.180727 3.446954 4.930536 4.758016 4.703363 4.352284 0.000000 6.422235 8.575641 5.840921 7.009080 4.700693 3.451511 5.061729 2.173458 3.920328 1.095351 3.439826 2.178297 7.362731 5.312390 4.539032 2.478419 5.014171 0.000000 7.087543 8.438371 4.884152 6.271546 4.683630 3.450079 6.047132 3.918679 2.169141 3.438272 1.095485 2.181298 7.286156 6.518709 6.198558 5.013991 2.511106 4.346560 0.000000 7.645847 9.484259 6.160052 7.532251 5.422350 3.944281 6.367560 3.442390 3.442291 2.179897 2.184781 1.095387 8.256152 6.736067 6.141897 4.332573 4.353597 2.512302 2.515784 0.000000 3.272755 2.559799 2.043998 1.019911 3.200950 4.452858 3.696899 5.703962 4.761614 6.908988 6.150456 7.104980 2.073292 3.979194 4.707339 5.922126 4.140079 7.855891 6.644794 8.160115 0.000000 2.6774209 0.4003045 0.3533692 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= 142 142 142 142 142 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 4465 NPrTT= 23302 LenC2= 4121 LenP2D= 14513. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 9.37D-04 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= 142 142 142 142 142 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -606.662650951563 -606.516253965044 0.146396986519 -606.832764950872 -0.316510985828 -606.866492679186 -0.033727728314 -606.897301218631 -0.030808539445 -606.902229257632 -0.004928039001 -606.902765647049 -0.000536389417 -606.902833448309 -0.000067801260 -606.902843431112 -0.000009982803 -606.902814593921 0.000028837191 -606.902814210672 0.000000383249 -606.902814866460 -0.000000655789 -606.902814869533 -0.000000003072 -606.902814901011 -0.000000031478 -606.902814902267 -0.000000001256 -606.902814902310 -0.000000000043 -606.902814902340 -0.000000000030 -606.902814902327 0.000000000013 -606.902814902 18 6.049921615676e+02 -2.887044314192e+03 9.398341454955e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255902. IVT= 85168 IEndB= 85168 NGot= 2818572288 MDV= 2760904575 LenX= 2760904575 LenY= 2760882818 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. -1.89359901e+00 -6.74245732e-02 -5.14981015e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.018396629 0.011570344 0.001889743 0.029999400 -0.002609497 0.000512897 -0.029668930 -0.027712471 0.000334455 0.016527464 -0.012984310 -0.000893730 -0.025683803 0.016304537 0.000498330 0.039174196 -0.000807886 -0.000375954 -0.032371693 0.008074570 -0.000458392 -0.004274019 0.014875236 -0.000268635 -0.007864296 -0.018535281 0.000147418 -0.005476198 0.008280174 -0.000036198 -0.001082797 -0.009077138 0.000058052 -0.014834289 0.002682765 0.000099295 0.015466623 -0.007112204 -0.000588354 -0.002937480 0.006477769 -0.005446450 -0.003058641 0.006618973 0.004299574 0.005720579 0.004482054 -0.000018774 0.007508620 -0.001419517 -0.000024468 -0.002897571 0.005515746 -0.000009865 -0.002888328 -0.005643645 0.000061140 -0.006650780 0.000276434 0.000047011 0.006895314 0.000743345 0.000172905 0.039174196 0.011837145 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -606.915917260746 -606.915943870071 -0.000026609325 -606.915942956900 0.000000913171 -606.915944173009 -0.000001216110 -606.915944185199 -0.000000012190 -606.915944208520 -0.000000023321 -606.915944209074 -0.000000000554 -606.915944209123 -0.000000000049 -606.915944209145 -0.000000000021 -606.915944209137 0.000000000008 -606.915944209 10 6.041011466635e+02 -2.864292937529e+03 9.290956452380e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255902. IVT= 85168 IEndB= 85168 NGot= 2818572288 MDV= 2760904575 LenX= 2760904575 LenY= 2760882818 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. (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 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 -18.820465 -18.763866 -14.080190 -14.062947 -10.063567 -9.988147 -9.974438 -9.941491 -9.928348 -9.924462 -9.924085 -9.922323 -9.920048 -1.032440 -0.953782 -0.942606 -0.815599 -0.784580 -0.708287 -0.693893 -0.682564 -0.625249 -0.573497 -0.566277 -0.525622 -0.516684 -0.478582 -0.470156 -0.449215 -0.430231 -0.413536 -0.402448 -0.392617 -0.389515 -0.377685 -0.368817 -0.339653 -0.332641 -0.321239 -0.318496 -0.283924 -0.266826 -0.258149 -0.244081 -0.234452 -0.212338 -0.102542 -0.054462 -0.032526 -0.010570 0.022390 0.055404 0.072210 0.084469 0.095924 0.098113 0.116699 0.125245 0.128312 0.145270 0.151655 0.162818 0.176926 0.195230 0.205917 0.213117 0.228412 0.233783 0.248203 0.257229 0.266810 0.271789 0.283631 0.299322 0.306856 0.311800 0.322880 0.331244 0.341323 0.345820 0.355801 0.370221 0.373989 0.383792 0.387140 0.401300 0.409697 0.411942 0.425766 0.433252 0.453049 0.470269 0.479432 0.496368 0.521958 0.530061 0.567165 0.570941 0.584436 0.606473 0.612279 0.642364 0.657204 0.659176 0.681019 0.714794 0.754420 0.789749 0.807983 0.815625 0.830662 0.841025 0.860581 0.882630 0.898771 0.936850 0.941509 0.978232 1.022716 1.036012 1.058611 1.086964 1.118942 1.157602 1.185386 1.221888 1.270868 1.277438 1.337754 1.444182 1.471541 1.604513 1.669907 22.269745 22.347408 22.487048 22.537512 22.547852 22.593913 22.666450 22.681951 22.759900 31.385079 31.502350 41.472955 41.519206 29.116038 29.117440 22.045998 22.046935 15.959093 15.957314 15.953808 15.954386 15.954622 15.955609 15.956181 15.955704 15.954504 2.326931 2.641477 2.286527 1.825732 1.699202 1.702891 1.624043 1.721588 1.886062 1.573935 1.486392 1.640362 1.618517 1.241965 1.297376 1.422011 1.463123 1.470020 1.376617 1.547646 1.308313 2.153865 1.465003 1.499517 1.581415 1.842588 1.413604 2.093163 1.681726 2.087123 1.153601 2.272070 1.718536 1.761073 1.379735 2.014829 2.126839 2.113392 2.124075 1.443477 1.662815 1.616721 1.688418 1.505189 1.890756 1.251648 1.355649 1.562545 1.611155 1.555592 1.062679 1.235073 1.599487 1.352624 1.391788 1.494391 1.486580 1.407282 1.739701 2.056652 1.513429 1.302479 1.425070 1.934587 2.078854 1.533948 1.547602 1.669431 1.556812 2.342543 1.795144 1.932248 1.773926 2.236577 1.897995 2.234407 1.820274 1.906954 1.617996 2.513881 3.231987 2.195288 2.578477 2.275269 2.086761 2.303011 2.161991 3.069049 2.143942 2.068102 2.381573 2.301002 2.809420 2.595665 2.587589 2.699394 2.636959 2.664008 2.664432 2.656090 2.892469 2.893082 2.913925 2.918148 2.957275 2.921729 3.058573 2.688001 2.606956 2.619623 3.003792 2.680682 2.694363 3.340224 2.836065 2.923750 3.920870 2.989189 5.028044 5.256245 57.410587 57.398568 57.414617 57.404663 57.397284 57.397700 57.397048 57.391363 57.379986 80.088243 80.052575 105.849331 105.844867 6.041011466635D+02 PT2146.400S Wed Aug 9 00:02:06 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O N N C C C C C C C C C H H H H H H H H -0.183185 -0.219260 0.011647 -0.445350 0.016040 0.356049 -0.396903 -0.372917 -0.364184 -0.257019 -0.234503 -0.233352 0.231384 0.250690 0.250082 0.240504 0.276416 0.235978 0.237405 0.238577 0.361903 0.00000 -9.98815 -9.97444 -9.94149 -9.92835 -9.92446 -9.92409 -9.92232 -9.92005 -1.03244 -0.95378 -0.94261 -0.81560 -0.78458 -0.70829 -0.69389 -0.68256 -0.62525 -0.57350 -0.56628 -0.52562 -0.51668 -0.47858 -0.47016 -0.44922 -0.43023 -0.41354 -0.40245 -0.39262 -0.38952 -0.37768 -0.36882 -0.33965 -0.33264 -0.32124 -0.31850 -0.28392 -0.26683 -0.25815 -0.24408 -0.23445 -0.21234 -0.10254 -0.05446 -0.03253 -0.01057 0.02239 0.05540 0.07221 0.08447 0.09592 0.09811 0.11670 0.12525 0.12831 0.14527 0.15166 0.16282 0.17693 0.19523 0.20592 0.21312 0.22841 0.23378 0.24820 0.25723 0.26681 0.27179 0.28363 0.29932 0.30686 0.31180 0.32288 0.33124 0.34132 0.34582 0.35580 0.37022 0.37399 0.38379 0.38714 0.40130 0.40970 0.41194 0.42577 0.43325 0.45305 0.47027 0.47943 0.49637 0.52196 0.53006 0.56717 0.57094 0.58444 0.60647 0.61228 0.64236 0.65720 0.65918 0.68102 0.71479 0.75442 0.78975 0.80798 0.81562 0.83066 0.84102 0.86058 0.88263 0.89877 0.93685 0.94151 0.97823 1.02272 1.03601 1.05861 1.08696 1.11894 1.15760 1.18539 1.22189 1.27087 1.27744 1.33775 1.44418 1.47154 1.60451 1.66991 22.26975 22.34741 22.48705 22.53751 22.54785 22.59391 22.66645 22.68195 22.75990 31.38508 31.50235 41.47296 41.51921 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|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 -18.82047 -18.76387 -14.08019 -14.06295 -10.06357 -9.98815 -9.97444 -9.94149 -9.92835 -9.92446 -9.92409 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13243 0.85926 0.95809 0.87998 1.04335 1.14089 1.22525 0.23221 0.33070 0.41521 1.13255 0.85914 0.98096 0.84031 1.03116 1.26684 1.07513 0.21540 0.43651 0.38288 1.15997 0.83002 0.90365 0.79678 0.82751 1.13169 0.88317 -0.00881 0.23191 0.27649 1.15920 0.83117 0.83283 0.72112 0.90089 1.01724 1.17171 0.10641 0.25952 0.43644 1.17436 0.81399 0.76631 0.38569 0.92152 0.85801 0.79377 -0.03816 0.04420 0.20630 1.17436 0.81389 0.75393 0.45942 0.88824 0.92931 0.78679 -0.10904 -0.25952 0.22186 1.17436 0.81412 0.74291 0.66403 0.73663 0.93673 0.93437 0.07568 0.13004 0.19114 1.17438 0.81402 0.75072 0.56558 0.92494 0.92632 0.76129 0.06924 0.12785 0.25360 1.17439 0.81403 0.75441 0.55664 0.92948 0.93727 0.74194 0.06181 0.15758 0.22133 1.17441 0.81413 0.75552 0.52471 0.91778 0.93534 0.75266 0.02668 0.09641 0.24115 1.17442 0.81413 0.75547 0.52880 0.92198 0.93423 0.74851 0.00638 0.09495 0.24439 1.17443 0.81416 0.75803 0.52837 0.94233 0.91062 0.74396 0.14854 -0.02918 0.23942 1.17449 0.81443 0.79920 0.13924 0.86671 0.81119 0.79859 0.04169 0.14221 0.15448 0.50831 0.24084 0.51264 0.23854 0.51788 0.26472 0.51206 0.21344 0.51549 0.25312 0.51535 0.25200 0.51518 0.24995 0.48820 0.15809 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O N N C C C C C C C C C H H H H H H H H -0.217371 -0.220880 -0.032388 -0.436532 0.074004 0.340750 -0.400009 -0.367930 -0.348871 -0.238796 -0.223248 -0.230685 0.257761 0.250854 0.248823 0.217393 0.274506 0.231386 0.232645 0.234870 0.353717 0.00000 -1.92230733e+00 6.88078241e-02 -6.11609932e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.8860 0.1749 -1.5546 5.1303 -88.5831 -65.8633 -78.5719 -5.2743 -6.8211 -1.3543 -10.9104 11.8095 -0.8991 -5.2743 -6.8211 -1.3543 -155.4380 -4.8277 -11.5495 -1.1179 -21.6531 -24.8964 14.5081 -0.2333 -6.6707 -1.0220 -3531.9306 -487.9155 -111.9151 -39.7110 -138.2176 -21.7614 -10.9403 -29.0294 -16.3575 -551.3209 -591.0168 -114.6986 -8.0465 -25.0100 1.8407 0 -606.9159442 5.245E-9 5.169E-5 -8.1115945,8.7800428,-0.6684483,-3.9213317,-5.0713533,-1.0069212 C01 [X(C9H8N2O2)] -1.9223073 0.0688078 -0.6116099 @ -0.000081542 0.000010149 -0.000024842 0.000049053 0.000006189 -0.000026865 -0.000230944 0.000018725 -0.000028750 0.000253203 0.000034524 0.000071647 0.000016186 -0.000057754 -0.000011214 -0.000007209 -0.000028916 0.000006062 0.000120278 0.000041948 -0.000011674 0.000013910 0.000000919 -0.000004649 0.000013205 0.000003745 0.000022792 -0.000010888 -0.000001231 0.000001105 -0.000013911 -0.000008074 -0.000001859 0.000006164 -0.000003168 -0.000006192 -0.000076529 -0.000020284 -0.000009238 0.000013216 0.000003889 0.000018845 -0.000041872 0.000000590 0.000012962 0.000004863 0.000006064 -0.000009973 0.000008193 -0.000002686 0.000003525 -0.000002006 0.000002358 -0.000006391 0.000003794 -0.000004442 0.000006065 -0.000002650 -0.000000095 0.000002724 -0.000034516 -0.000002448 -0.000004081 168.10849999999994 AuxInfo=1/0/N:12,10,11,8,9,7,6,5,13,3,4,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.2,12.1/rA:21OO1N2NC3C3CC3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s5;s1s5;s6;s6;s8;s9;s10s11;s1s2s4;s7;s7;s8;s9;s10;s11;s12;s4;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2098 CBGUSER 000112849 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C9H8N2O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 168.10849999999994 0 1 AuxInfo=1/0/N:12,10,11,8,9,7,6,5,13,3,4,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.2,12.1/rA:21OO1N2NC3C3CC3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s5;s1s5;s6;s6;s8;s9;s10s11;s1s2s4;s7;s7;s8;s9;s10;s11;s12;s4;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10380.inp" -scrdir="/scratch/" chk=000112849-Freq.chk nprocshared=8 mem=21GB #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 000112849 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000250 0.000060 0.039613 0.014112 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.202424e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 724.1802390113 146 344 146 46 46 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 21 21 21 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 0 168.10849999999994 AuxInfo=1/0/N:12,10,11,8,9,7,6,5,13,3,4,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.2,12.1/rA:21OO1N2NC3C3CC3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s5;s1s5;s6;s6;s8;s9;s10s11;s1s2s4;s7;s7;s8;s9;s10;s11;s12;s4;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.321478 0.000000 2.830896 3.632678 0.000000 2.352462 2.339858 1.403478 0.000000 2.489392 4.100945 1.326127 2.311141 0.000000 3.817406 5.560108 2.413213 3.680984 1.478181 0.000000 1.492193 3.611672 2.458641 2.681372 1.520058 2.621418 0.000000 4.390608 6.449408 3.712502 4.838680 2.529405 1.423132 3.024250 0.000000 4.937807 6.350472 2.832767 4.233934 2.515922 1.425859 3.917050 2.449747 0.000000 5.784989 7.823072 4.873046 6.110407 3.822508 2.462793 4.435923 1.411939 2.824983 0.000000 6.204974 7.736729 4.237528 5.639416 3.808847 2.460214 5.081074 2.823198 1.406556 2.444952 0.000000 6.569150 8.392798 5.089666 6.451439 4.326972 2.848899 5.298384 2.449501 2.450203 1.412504 1.417326 0.000000 1.403839 1.245754 2.510636 1.404455 2.858577 4.323013 2.463365 5.221840 5.164959 6.591694 6.541724 7.162798 0.000000 2.120190 3.908110 2.959643 3.044198 2.172380 3.154670 1.109569 3.407564 4.436153 4.771452 5.547170 5.693017 2.866097 0.000000 2.055408 4.368316 3.344639 3.687937 2.198083 2.811710 1.098558 2.745143 4.195978 4.085625 5.167523 5.130644 3.316313 1.800709 0.000000 4.041159 6.256502 4.080193 4.970543 2.771162 2.195821 2.666717 1.095580 3.452462 2.162136 3.918516 3.431462 5.080687 2.931437 2.121184 0.000000 4.999239 6.028485 2.478970 3.818219 2.707313 2.172276 4.222325 3.435204 1.093948 3.918845 2.180726 3.446953 4.930537 4.758016 4.703363 4.352283 0.000000 6.422235 8.575641 5.840921 7.009079 4.700693 3.451510 5.061729 2.173458 3.920328 1.095351 3.439826 2.178297 7.362731 5.312390 4.539031 2.478419 5.014170 0.000000 7.087543 8.438371 4.884153 6.271546 4.683630 3.450079 6.047132 3.918678 2.169141 3.438272 1.095485 2.181298 7.286156 6.518709 6.198558 5.013991 2.511106 4.346559 0.000000 7.645847 9.484260 6.160052 7.532250 5.422350 3.944281 6.367560 3.442390 3.442291 2.179897 2.184781 1.095386 8.256152 6.736067 6.141897 4.332572 4.353596 2.512302 2.515784 0.000000 3.272755 2.559799 2.043998 1.019912 3.200950 4.452857 3.696898 5.703961 4.761614 6.908988 6.150456 7.104980 2.073292 3.979194 4.707339 5.922126 4.140079 7.855890 6.644795 8.160115 0.000000 C9H8N2O2 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 0 168.10849999999994 AuxInfo=1/0/N:12,10,11,8,9,7,6,5,13,3,4,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.2,12.1/rA:21OO1N2NC3C3CC3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s5;s1s5;s6;s6;s8;s9;s10s11;s1s2s4;s7;s7;s8;s9;s10;s11;s12;s4;/rC:;;;;;;;;;;;;;;;;;;;;; 2.6774218 0.4003044 0.3533692 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= 4465 NPrTT= 23302 LenC2= 4121 LenP2D= 14513. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 9.37D-04 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= 142 142 142 142 142 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -606.686384029232 -606.463901940578 0.222482088655 -606.841538248808 -0.377636308230 -606.884047612999 -0.042509364191 -606.909852966246 -0.025805353247 -606.915315038905 -0.005462072659 -606.915889713252 -0.000574674347 -606.915967725766 -0.000078012514 -606.915982408509 -0.000014682742 -606.915950618526 0.000031789983 -606.915949876073 0.000000742453 -606.915950955934 -0.000001079861 -606.915950930484 0.000000025450 -606.915950977298 -0.000000046814 -606.915950979401 -0.000000002103 -606.915950979468 -0.000000000068 -606.915950979471 -0.000000000002 -606.915950979476 -0.000000000005 -606.915950979 18 6.041011673038e+02 -2.864293064188e+03 9.290957068930e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255558. IVT= 84824 IEndB= 84824 NGot= 2818572288 MDV= 2760904919 LenX= 2760904919 LenY= 2760883162 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 2818571928 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59177118. 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 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 6.97D-15 1.52D-09 XBig12= 6.58D+02 2.17D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 6.97D-15 1.52D-09 XBig12= 1.52D+02 2.36D+00. 63 vectors produced by pass 2 Test12= 6.97D-15 1.52D-09 XBig12= 9.29D-01 1.16D-01. 63 vectors produced by pass 3 Test12= 6.97D-15 1.52D-09 XBig12= 8.85D-04 4.17D-03. 52 vectors produced by pass 4 Test12= 6.97D-15 1.52D-09 XBig12= 3.99D-07 8.10D-05. 10 vectors produced by pass 5 Test12= 6.97D-15 1.52D-09 XBig12= 2.24D-11 5.18D-07. 2 vectors produced by pass 6 Test12= 6.97D-15 1.52D-09 XBig12= 1.99D-15 4.72D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 316 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 213.009 10.820 111.108 -1.874 1.857 51.939 427.854 50.514 243.597 -3.546 1.264 81.005 (Enter /mnt/data/applications/G09/g09/l716.exe) PT566.500S Wed Aug 9 00:05:46 2017 -18.82046 -18.76387 -14.08019 -14.06295 -10.06357 -9.98815 -9.97444 -9.94149 -9.92835 -9.92446 -9.92408 -9.92232 -9.92005 -1.03244 -0.95378 -0.94261 -0.81560 -0.78458 -0.70829 -0.69389 -0.68256 -0.62525 -0.57350 -0.56628 -0.52562 -0.51668 -0.47858 -0.47015 -0.44922 -0.43023 -0.41354 -0.40245 -0.39262 -0.38952 -0.37768 -0.36882 -0.33965 -0.33264 -0.32124 -0.31850 -0.28392 -0.26682 -0.25815 -0.24408 -0.23445 -0.21234 -0.10254 -0.05446 -0.03252 -0.01057 0.02239 0.05540 0.07221 0.08447 0.09592 0.09812 0.11670 0.12524 0.12831 0.14527 0.15165 0.16281 0.17692 0.19522 0.20592 0.21311 0.22841 0.23379 0.24821 0.25723 0.26681 0.27178 0.28364 0.29934 0.30685 0.31179 0.32289 0.33124 0.34133 0.34581 0.35582 0.37023 0.37399 0.38377 0.38717 0.40131 0.40971 0.41196 0.42577 0.43327 0.45306 0.47027 0.47944 0.49637 0.52197 0.53007 0.56717 0.57095 0.58444 0.60649 0.61229 0.64236 0.65722 0.65918 0.68104 0.71480 0.75442 0.78974 0.80798 0.81562 0.83066 0.84102 0.86059 0.88263 0.89877 0.93684 0.94151 0.97822 1.02271 1.03604 1.05862 1.08696 1.11893 1.15759 1.18538 1.22188 1.27087 1.27744 1.33775 1.44419 1.47156 1.60452 1.66991 22.26975 22.34741 22.48705 22.53751 22.54785 22.59391 22.66645 22.68195 22.75990 31.38508 31.50235 41.47296 41.51921 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 O O N N C C C C C C C C C H H H H H H H H -0.217365 -0.220880 -0.032368 -0.436526 0.073955 0.340848 -0.400077 -0.367979 -0.348912 -0.238791 -0.223264 -0.230655 0.257774 0.250880 0.248832 0.217416 0.274500 0.231394 0.232649 0.234854 0.353713 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N N C C C C C C C C C -0.217365 -0.220880 -0.032368 -0.082812 0.073955 0.340848 0.099635 -0.150563 -0.074412 -0.007396 0.009386 0.004199 0.257774 0.00000 1.93589259e+00 1.58565147e-02 5.71263148e-01 2.13008935e+02 1.08203140e+01 1.11107744e+02 -1.87413516e+00 1.85701721e+00 5.19394732e+01 -8.0298 -0.0008 -0.0008 0.0006 3.6289 10.9391 40.5098 56.5434 132.2589 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 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