Gaussian 09 GINC-KIMIK2026 CBGUSER 000243267 EM64L-G09RevD.01 21-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 182.11189999999993 0 1 AuxInfo=1/0/N:14,12,13,9,10,11,5,6,7,8,4,3,1,2/E:(2,3)(4,5)(7,8)(9,10)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1,14.1/rA:21O1O1O1NC3C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;s5;s1s4s5;s2s4s6;s5;s6;s3s4;s9;s10s12;s11;s9;s10;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3999.inp" -scrdir="/scratch/" chk=000243267.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000243267 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 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 2 3 4 4 4 5 5 5 6 6 9 9 10 10 11 12 12 13 14 14 14 7 8 11 7 8 11 6 7 9 8 10 12 15 13 16 14 13 17 18 19 20 21 1.2023 1.1945 1.2022 1.455 1.4698 1.4621 1.4188 1.4971 1.38 1.5018 1.3795 1.4141 1.091 1.4144 1.0913 1.4896 1.3912 1.0916 1.0917 1.1012 1.1013 1.1067 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 6 6 7 5 5 8 1 1 4 2 2 4 5 5 12 6 6 13 3 3 4 9 9 13 10 10 12 11 11 11 19 19 20 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 8 11 11 7 9 9 8 10 10 4 5 5 4 6 6 12 15 15 13 16 16 4 14 14 13 17 17 12 18 18 19 20 21 20 21 21 110.8488 125.2041 123.8946 109.0789 121.3094 129.6108 109.4503 121.248 129.3008 124.5865 129.69 105.7205 125.3163 129.761 104.8857 117.6264 121.4251 120.9484 117.6501 121.4161 120.9338 118.8694 125.8484 115.2821 121.0689 118.9579 119.9732 121.0971 118.9298 119.9731 112.3954 110.7375 112.4026 107.8193 105.435 107.7503 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 11 11 7 7 11 11 7 7 8 8 7 7 9 9 6 6 9 9 6 6 7 7 5 5 10 10 5 5 8 8 5 5 15 15 6 6 16 16 3 3 3 4 4 4 9 9 17 17 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 7 7 7 7 8 8 8 8 11 11 11 11 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 13 13 13 13 1 5 1 5 2 6 2 6 3 14 3 14 8 10 8 10 1 4 1 4 12 15 12 15 2 4 2 4 13 16 13 16 13 17 13 17 12 18 12 18 19 20 21 19 20 21 10 18 10 18 -179.6686 0.9149 2.888 -176.5286 176.6883 -1.2757 -5.8283 176.2077 159.975 -20.1273 -17.1465 162.7512 -0.6384 179.6625 179.6644 -0.0347 -179.5307 -0.1549 0.1335 179.5093 0.0281 179.9931 -179.6004 0.3646 -176.677 1.1618 2.9906 -179.1706 -0.0069 -179.978 -179.6402 0.3887 0.0193 179.9842 -179.9459 0.019 0.0542 -179.9389 -179.9746 0.0323 120.8936 0.2346 -120.341 -58.9959 -179.655 59.7694 -0.0616 179.9314 179.9739 -0.0331 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 118 126 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= 4851 NPrTT= 25515 LenC2= 4513 LenP2D= 15870. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 6.51D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00065 0.00766 0.00858 0.00988 0.01160 0.01622 0.01734 0.01995 0.02047 0.02064 0.02124 0.02187 0.02210 0.03172 0.03518 0.04514 0.07155 0.07384 0.14613 0.15864 0.15994 0.16000 0.16002 0.16115 0.16265 0.21999 0.22307 0.22802 0.24088 0.24560 0.24934 0.24997 0.25051 0.26458 0.30984 0.31202 0.32315 0.32853 0.33305 0.33490 0.33597 0.34620 0.34641 0.34680 0.34733 0.34905 0.35495 0.39157 0.40945 0.43151 0.45940 0.47574 0.49170 0.51663 0.79784 1.03676 1.05808 RFO step: Lambda=-5.06667232D-07. 1 2 3 0.00120364 0.00000173 0.00000000 0.00000149 0.00000113 0.00000113 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 A36 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 2.36740 2.35167 2.36099 2.74294 2.77483 2.74848 2.66771 2.81790 2.65454 2.82334 2.65373 2.67868 2.06799 2.67902 2.06798 2.86442 2.68350 2.06944 2.06946 2.08556 2.07902 2.08526 1.92361 2.20118 2.15775 1.90511 2.12196 2.25611 1.90777 2.12079 2.25458 2.20436 2.22856 1.85005 2.20936 2.23497 1.83813 2.04933 2.10815 2.12570 2.04971 2.10735 2.12611 2.09321 2.15648 2.03338 2.11194 2.08886 2.08239 2.11262 2.08836 2.08221 1.94728 1.88021 1.93783 1.92611 1.85359 1.91937 3.13129 0.01035 0.02733 -3.09361 3.08940 -0.01368 -0.08870 3.09140 2.77657 -0.38077 -0.32260 2.80324 -0.00587 -3.13850 3.13721 0.00458 -3.12320 -0.00264 0.01675 3.13731 -0.00179 3.14156 -3.14156 0.00179 -3.09042 0.01191 0.04132 -3.13954 -0.00511 3.13965 -3.13579 0.00897 -0.00018 -3.14125 3.13964 -0.00142 0.00313 -3.13785 3.14152 0.00054 2.24539 0.12878 -1.97380 -0.87982 -2.99643 1.18417 -0.00054 3.14044 3.14053 -0.00168 0.00014 0.00018 -0.00014 -0.00003 -0.00002 0.00009 -0.00003 -0.00004 -0.00003 -0.00003 -0.00003 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00003 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00006 0.00009 -0.00003 -0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00002 0.00001 -0.00006 0.00005 0.00002 -0.00006 0.00004 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00006 0.00001 0.00005 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00002 0.00007 -0.00003 0.00007 -0.00001 0.00007 0.00000 0.00002 0.00002 0.00001 0.00002 -0.00006 -0.00004 -0.00004 -0.00002 -0.00005 0.00005 -0.00007 0.00003 0.00002 0.00000 0.00004 0.00002 -0.00004 0.00005 -0.00006 0.00002 0.00002 0.00000 0.00004 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00023 0.00030 0.00019 0.00008 0.00004 0.00038 -0.00011 0.00000 0.00009 -0.00002 0.00007 0.00001 -0.00002 0.00001 -0.00002 0.00015 0.00008 0.00000 0.00000 0.00011 -0.00006 -0.00013 -0.00011 0.00051 -0.00042 0.00006 0.00004 -0.00010 -0.00005 0.00003 0.00002 0.00024 -0.00020 0.00000 -0.00002 0.00001 0.00009 -0.00005 0.00009 -0.00004 -0.00003 0.00006 -0.00003 -0.00038 0.00022 0.00017 0.00001 -0.00008 0.00008 0.00001 -0.00008 0.00007 -0.00076 0.00013 0.00029 -0.00018 0.00003 0.00047 0.00177 -0.00049 0.00207 -0.00019 0.00212 -0.00006 0.00185 -0.00033 -0.00089 -0.00045 -0.00056 -0.00012 -0.00095 -0.00062 -0.00066 -0.00034 -0.00142 0.00089 -0.00174 0.00057 0.00024 -0.00004 0.00059 0.00031 -0.00160 0.00062 -0.00195 0.00027 0.00021 -0.00004 0.00060 0.00035 -0.00003 -0.00019 0.00024 0.00009 0.00000 -0.00008 0.00025 0.00017 -0.00373 -0.00314 -0.00399 -0.00418 -0.00359 -0.00444 -0.00008 -0.00001 0.00007 0.00014 0.00000 0.00000 -0.00027 -0.00013 -0.00002 0.00016 0.00000 -0.00015 -0.00011 -0.00007 -0.00009 -0.00002 -0.00001 -0.00002 0.00000 -0.00016 -0.00013 -0.00001 0.00000 -0.00015 0.00006 0.00008 -0.00017 0.00000 0.00021 -0.00009 0.00005 0.00005 -0.00003 -0.00004 0.00007 -0.00009 -0.00010 0.00020 0.00022 -0.00031 0.00010 -0.00003 0.00003 0.00000 0.00000 0.00003 -0.00002 0.00017 -0.00016 -0.00001 0.00000 -0.00002 0.00003 0.00003 -0.00005 0.00002 0.00049 -0.00012 -0.00020 0.00007 0.00006 -0.00031 0.00039 -0.00003 -0.00054 -0.00096 0.00019 -0.00010 0.00109 0.00080 0.00290 0.00265 0.00186 0.00161 -0.00022 -0.00014 -0.00014 -0.00005 -0.00028 0.00016 -0.00037 0.00007 0.00001 -0.00005 0.00011 0.00005 -0.00011 0.00020 -0.00021 0.00010 0.00008 -0.00006 0.00018 0.00005 0.00001 0.00005 0.00007 0.00011 -0.00006 -0.00013 0.00008 0.00001 0.00088 0.00057 0.00115 0.00113 0.00083 0.00140 0.00002 0.00009 -0.00003 0.00005 0.00024 0.00030 -0.00008 -0.00006 0.00001 0.00054 -0.00011 -0.00014 -0.00002 -0.00009 -0.00002 -0.00001 -0.00003 -0.00001 -0.00003 -0.00002 -0.00005 -0.00001 -0.00001 -0.00004 0.00000 -0.00006 -0.00028 0.00051 -0.00021 -0.00003 0.00009 -0.00006 -0.00008 -0.00001 0.00009 0.00015 -0.00031 0.00020 0.00020 -0.00030 0.00019 -0.00007 0.00012 -0.00004 -0.00004 0.00009 -0.00005 -0.00021 0.00006 0.00016 0.00001 -0.00011 0.00010 0.00004 -0.00012 0.00009 -0.00027 0.00002 0.00010 -0.00011 0.00010 0.00017 0.00217 -0.00052 0.00154 -0.00115 0.00231 -0.00015 0.00294 0.00048 0.00201 0.00220 0.00131 0.00149 -0.00117 -0.00076 -0.00080 -0.00039 -0.00170 0.00105 -0.00210 0.00064 0.00025 -0.00008 0.00070 0.00037 -0.00171 0.00082 -0.00216 0.00037 0.00028 -0.00010 0.00078 0.00039 -0.00002 -0.00013 0.00031 0.00020 -0.00006 -0.00021 0.00033 0.00018 -0.00285 -0.00257 -0.00284 -0.00304 -0.00276 -0.00303 -0.00007 0.00008 0.00004 0.00019 2.36764 2.35197 2.36091 2.74288 2.77484 2.74902 2.66759 2.81775 2.65452 2.82325 2.65371 2.67866 2.06796 2.67900 2.06795 2.86440 2.68345 2.06943 2.06946 2.08552 2.07903 2.08521 1.92333 2.20169 2.15754 1.90508 2.12205 2.25606 1.90769 2.12078 2.25467 2.20451 2.22826 1.85026 2.20956 2.23467 1.83831 2.04926 2.10827 2.12565 2.04968 2.10744 2.12606 2.09300 2.15654 2.03353 2.11195 2.08875 2.08249 2.11265 2.08824 2.08230 1.94701 1.88023 1.93792 1.92600 1.85368 1.91954 3.13345 0.00982 0.02887 -3.09476 3.09172 -0.01384 -0.08576 3.09187 2.77859 -0.37857 -0.32129 2.80474 -0.00704 -3.13926 3.13641 0.00419 -3.12490 -0.00159 0.01464 3.13795 -0.00154 3.14147 -3.14086 0.00215 -3.09213 0.01273 0.03916 -3.13917 -0.00482 3.13955 -3.13501 0.00936 -0.00020 -3.14138 3.13996 -0.00122 0.00307 -3.13806 -3.14133 0.00072 2.24254 0.12622 -1.97664 -0.88287 -2.99919 1.18114 -0.00061 3.14052 3.14057 -0.00149 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000182 0.000040 0.007695 0.001204 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.861370e-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 2 3 4 4 4 5 5 5 6 6 9 9 10 10 11 12 12 13 14 14 14 7 8 11 7 8 11 6 7 9 8 10 12 15 13 16 14 13 17 18 19 20 21 1.2528 1.2444 1.2494 1.4515 1.4684 1.4544 1.4117 1.4912 1.4047 1.494 1.4043 1.4175 1.0943 1.4177 1.0943 1.5158 1.42 1.0951 1.0951 1.1036 1.1002 1.1035 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 8 6 6 7 5 5 8 1 1 4 2 2 4 5 5 12 6 6 13 3 3 4 9 9 13 10 10 12 11 11 11 19 19 20 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 8 11 11 7 9 9 8 10 10 4 5 5 4 6 6 12 15 15 13 16 16 4 14 14 13 17 17 12 18 18 19 20 21 20 21 21 110.2147 126.1181 123.6302 109.1549 121.5792 129.2658 109.3074 121.5125 129.1777 126.3006 127.6873 106.0002 126.587 128.0543 105.317 117.4182 120.7883 121.7935 117.44 120.7425 121.8172 119.932 123.5575 116.5039 121.0054 119.6826 119.312 121.0441 119.6542 119.3017 111.5707 107.7281 111.0292 110.3577 106.2027 109.9718 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 8 11 11 7 7 11 11 7 7 8 8 7 7 9 9 6 6 9 9 6 6 7 7 5 5 10 10 5 5 8 8 5 5 15 15 6 6 16 16 3 3 3 4 4 4 9 9 17 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 7 7 7 7 8 8 8 8 11 11 11 11 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 13 13 13 1 5 1 5 2 6 2 6 3 14 3 14 8 10 8 10 1 4 1 4 12 15 12 15 2 4 2 4 13 16 13 16 13 17 13 17 12 18 12 18 19 20 21 19 20 21 10 18 10 179.4096 0.5928 1.566 -177.2508 177.0097 -0.784 -5.0823 177.1239 159.0859 -21.8165 -18.4836 160.614 -0.3364 -179.823 179.7491 0.2625 -178.9464 -0.1513 0.9595 179.7546 -0.1023 179.998 -179.998 0.1023 -177.068 0.6822 2.3674 -179.8824 -0.2925 179.8888 -179.6675 0.5139 -0.0102 -179.9802 179.8884 -0.0816 0.1792 -179.7856 -180.0043 0.031 128.6513 7.3787 -113.0904 -50.4102 -171.6828 67.8481 -0.0311 179.9337 179.939 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 182.11189999999993 AuxInfo=1/0/N:14,12,13,9,10,11,5,6,7,8,4,3,1,2/E:(2,3)(4,5)(7,8)(9,10)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1,14.1/rA:21O1O1O1NC3C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;s5;s1s4s5;s2s4s6;s5;s6;s3s4;s9;s10s12;s11;s9;s10;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.653031 0.000000 4.145043 2.810076 0.000000 2.355588 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0.67047 0.23324 -0.89471 0.29793 0.07734 -0.69666 -0.01623 -0.43767 0.32447 0.08412 -0.04143 0.35049 -0.10985 0.13938 0.41768 0.25843 0.30737 0.18314 -0.27839 -0.03233 -0.09008 -0.15410 0.00341 0.13711 -0.19748 -0.04955 0.22453 0.12240 -0.06249 -0.28257 0.00170 -0.31274 0.59374 0.06198 -0.18841 -0.11888 0.06972 0.41492 -0.21369 0.28225 0.24438 -0.10228 0.17277 0.15005 0.06414 0.04951 0.23531 0.16277 -0.19660 0.09059 -0.11920 -0.00555 0.19307 0.37243 -0.82636 0.63442 0.56840 0.12707 0.23869 -0.22221 -0.35121 1.01008 -0.75816 -1.35604 1.63100 -0.05780 -0.50833 -0.02555 -0.11927 -0.36010 0.92519 0.10572 -0.04160 0.09929 0.02051 -0.01180 -0.04857 -0.10400 -0.01498 -0.00735 -0.01051 -0.00986 -0.14117 -0.00120 0.01174 -0.00588 0.00805 -0.00051 0.00985 -0.00867 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13244 0.85919 0.97508 0.83508 1.30052 1.11447 0.99762 0.37751 0.22182 0.34645 1.13247 0.85914 0.98123 0.82981 1.31346 1.11121 0.97718 0.37203 0.20151 0.32717 1.13247 0.85917 0.97943 0.83489 1.28184 1.13693 0.98401 0.36877 0.23608 0.32794 1.15934 0.83084 0.82990 0.75508 0.97021 0.96647 1.11469 0.14574 0.10403 0.46657 1.17429 0.81375 0.75224 0.47655 0.91457 0.92690 0.79237 -0.04007 -0.21458 0.22910 1.17430 0.81375 0.75273 0.48267 0.91908 0.92376 0.78773 -0.03527 -0.22147 0.22606 1.17450 0.81379 0.79490 0.22414 0.91565 0.85715 0.73448 0.11563 0.09451 0.15558 1.17451 0.81383 0.79422 0.21707 0.90587 0.85913 0.74114 0.14111 0.09333 0.14901 1.17436 0.81400 0.75547 0.55288 0.91957 0.96580 0.73924 0.03869 0.18483 0.20877 1.17436 0.81400 0.75549 0.55499 0.91943 0.96672 0.73880 0.03865 0.18587 0.20782 1.17457 0.81406 0.80224 0.21989 0.82702 0.91804 0.73847 0.08484 0.03359 0.13143 1.17441 0.81412 0.75987 0.51385 0.94010 0.92917 0.74264 0.10770 -0.00393 0.23220 1.17441 0.81412 0.76010 0.51437 0.94230 0.92778 0.74077 0.11583 -0.01163 0.23176 1.17414 0.81429 0.72598 0.71981 0.93264 0.89892 0.93095 0.21011 0.15283 0.21848 0.51255 0.21543 0.51204 0.21408 0.51568 0.24018 0.51559 0.23987 0.50337 0.24618 0.50574 0.23940 0.49646 0.22362 4.8374 2.4749 0.5653 5.4631 -69.5379 -87.9472 -79.4371 -9.3499 -2.8982 0.0009 9.4361 -8.9731 -0.4630 -9.3499 -2.8982 0.0009 67.1020 4.7795 -12.6770 36.6354 31.6444 2.9812 -9.7558 0.4651 -6.1040 0.4150 -2296.4525 -948.3617 -97.6610 -87.2401 -3.9035 11.5778 -6.3729 34.3231 -5.5723 -542.7822 -455.8957 -163.6777 -7.6573 10.1377 6.5933 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.11189999999993 AuxInfo=1/0/N:14,12,13,9,10,11,5,6,7,8,4,3,1,2/E:(2,3)(4,5)(7,8)(9,10)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1,14.1/rA:21O1O1O1NC3C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;s5;s1s4s5;s2s4s6;s5;s6;s3s4;s9;s10s12;s11;s9;s10;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.760488 0.000000 4.255798 2.857438 0.000000 2.414407 2.425511 2.343023 0.000000 2.465188 3.575509 4.654599 2.350243 0.000000 3.578360 2.464337 4.325061 2.355280 1.411690 0.000000 1.252776 3.595180 3.677494 1.451499 1.491167 2.365985 0.000000 3.604626 1.244448 2.917955 1.468378 2.370602 1.494046 2.394976 0.000000 3.147644 4.860620 6.039966 3.727556 1.404720 2.458260 2.616933 3.710986 0.000000 4.861813 3.150430 5.517886 3.733870 2.457086 1.404293 3.705848 2.618214 2.881317 0.000000 3.055107 3.024632 1.249385 1.454435 3.767878 3.761621 2.590566 2.576258 5.107096 5.097751 0.000000 4.537635 5.231193 6.941486 4.708836 2.411708 2.797274 3.850820 4.272945 1.417494 2.470364 6.152665 0.000000 5.230142 4.539925 6.723608 4.711041 2.795994 2.411776 4.268476 3.853204 2.469737 1.417674 6.148602 1.420047 0.000000 2.873417 4.470885 2.439724 2.525994 4.462914 4.840168 3.029950 3.889912 5.627261 6.231048 1.515786 6.857041 7.109488 0.000000 2.992398 5.752305 6.554487 4.257287 2.178194 3.450182 2.916553 4.546493 1.094335 3.975576 5.506654 2.200318 3.469787 5.755721 0.000000 5.754316 2.997176 5.687020 4.267029 3.448967 2.177319 4.541008 2.915672 3.975572 1.094329 5.491391 3.470418 2.200725 6.762286 5.069776 0.000000 5.296533 6.319730 8.004034 5.746129 3.409864 3.892222 4.775461 5.367042 2.178511 3.453715 7.176483 1.095099 2.176789 7.789985 2.536432 4.367005 0.000000 6.318616 5.299626 7.670676 5.749368 3.890963 3.409633 5.362540 4.777010 3.453158 2.178378 7.170432 2.176689 1.095113 8.177653 4.366440 2.536533 2.492127 0.000000 2.757125 4.740275 3.208672 2.766362 4.368789 4.855051 3.004040 4.076132 5.428560 6.213630 2.178455 6.667240 6.996750 1.103633 5.494198 6.802575 7.553918 8.060324 0.000000 3.952678 5.020879 2.544977 3.426472 5.515521 5.770440 4.107452 4.663156 6.713806 7.137538 2.126869 7.919358 8.099730 1.100172 6.855311 7.571316 8.869995 9.151526 1.809190 0.000000 2.460870 5.079208 3.123844 2.881277 4.456225 5.070497 2.971396 4.331980 5.471877 6.472228 2.171563 6.786592 7.207163 1.103474 5.440005 7.114481 7.647159 8.295047 1.765020 1.804811 0.000000 1.4174359 0.5267265 0.3880216 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= 150 150 150 150 150 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 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= 25515 LenC2= 4506 LenP2D= 15797. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 6.89D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 150 150 150 150 150 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -664.525995784760 -664.122911579199 0.403084205561 -664.622395967336 -0.499484388137 -664.870241708719 -0.247845741383 -664.870680541582 -0.000438832863 -664.874246655749 -0.003566114167 -664.874553008522 -0.000306352773 -664.874599202104 -0.000046193582 -664.874606200147 -0.000006998043 -664.874607757891 -0.000001557743 -664.874602827150 0.000004930741 -664.874602764111 0.000000063039 -664.874602992405 -0.000000228294 -664.874603025138 -0.000000032732 -664.874603031945 -0.000000006808 -664.874603032274 -0.000000000329 -664.874603032311 -0.000000000036 -664.874603032309 0.000000000002 -664.874603032300 0.000000000008 -664.874603032 19 6.625606886182e+02 -3.223063403305e+03 1.060672679969e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181528. IVT= 91588 IEndB= 91588 NGot= 939524096 MDV= 868204429 LenX= 868204429 LenY= 868180272 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.90318087e+00 9.73690290e-01 2.22390892e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.018498254 0.074486206 -0.001747369 -0.020324364 -0.076483794 0.005582537 -0.037973201 -0.059942087 -0.018682999 0.006051193 0.005020255 0.001008261 -0.016404973 -0.012529086 0.000494857 -0.016848977 0.011313096 -0.000006200 0.021395152 -0.070447311 0.001952581 0.018976136 0.073264314 -0.005167766 0.010262567 0.011822389 -0.000653497 0.011073537 -0.011499094 0.000244736 0.039368931 0.044617760 0.013141856 0.004447553 0.017215305 -0.000393505 0.005119012 -0.017026591 0.000085417 -0.014535851 0.018691188 0.001845196 -0.000748366 0.002462269 -0.000007083 -0.000739547 -0.002264278 0.000069558 0.002508835 0.000622770 -0.000068126 0.002448333 -0.000454959 -0.000138752 0.003137767 -0.000264651 0.001720308 0.000288287 -0.005369088 -0.000772380 0.000996229 -0.003234611 0.001492369 0.076483794 0.023618317 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -664.888074763492 -664.888108666016 -0.000033902524 -664.888106670991 0.000001995025 -664.888109029196 -0.000002358205 -664.888109060173 -0.000000030977 -664.888109077906 -0.000000017733 -664.888109079375 -0.000000001468 -664.888109079517 -0.000000000142 -664.888109079549 -0.000000000032 -664.888109079536 0.000000000012 -664.888109080 10 6.618215677542e+02 -3.205496426636e+03 1.052310221052e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181528. IVT= 91588 IEndB= 91588 NGot= 939524096 MDV= 868204429 LenX= 868204429 LenY= 868180272 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.790545 -18.786590 -18.769675 -14.076785 -10.049730 -10.045274 -10.035882 -9.956629 -9.955740 -9.951638 -9.950721 -9.950114 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5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13254 0.85911 0.97939 0.85853 1.30714 1.07064 0.99100 0.40094 0.23171 0.35762 1.13257 0.85906 0.98550 0.85254 1.31795 1.07160 0.96946 0.39348 0.21688 0.33871 1.13257 0.85910 0.98273 0.85929 1.26715 1.11575 0.97991 0.38061 0.25837 0.33921 1.15934 0.83086 0.83034 0.74802 0.97182 0.96289 1.11696 0.13461 0.09592 0.45821 1.17430 0.81377 0.75183 0.48584 0.91010 0.92605 0.79085 -0.04811 -0.21390 0.23067 1.17431 0.81377 0.75224 0.49114 0.91400 0.92378 0.78682 -0.04375 -0.22105 0.22721 1.17456 0.81382 0.79375 0.25298 0.90499 0.84516 0.72775 0.12474 0.08210 0.16742 1.17456 0.81385 0.79372 0.24463 0.89662 0.84644 0.73250 0.13815 0.08212 0.16025 1.17440 0.81402 0.75615 0.55986 0.91040 0.96236 0.73431 0.04004 0.17934 0.20980 1.17439 0.81402 0.75625 0.56151 0.91005 0.96360 0.73377 0.04043 0.18036 0.20881 1.17465 0.81408 0.80200 0.25218 0.81603 0.90074 0.72768 0.08661 0.03476 0.13977 1.17444 0.81415 0.76025 0.52643 0.93865 0.91848 0.73627 0.10460 -0.00273 0.23568 1.17444 0.81414 0.76045 0.52669 0.94037 0.91755 0.73469 0.11040 -0.00792 0.23536 1.17418 0.81430 0.72782 0.71797 0.92644 0.89191 0.92791 0.20399 0.14925 0.21032 0.51021 0.21682 0.50986 0.21521 0.51369 0.24338 0.51366 0.24302 0.50297 0.25080 0.50538 0.23931 0.49894 0.22790 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 O N C C C C C C C C C C H H H H H H H -0.188624 -0.137753 -0.174692 -0.308954 0.178616 0.181531 0.112727 0.117168 -0.340668 -0.343196 0.251505 -0.206236 -0.206190 -0.744097 0.272976 0.274925 0.242930 0.243326 0.246233 0.255316 0.273158 0.00000 2.00953859e+00 9.60364701e-01 2.79686079e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.1077 2.4410 0.7109 5.7055 -69.1590 -89.1240 -79.9855 -9.4968 -3.1253 -0.1021 10.2639 -9.7012 -0.5627 -9.4968 -3.1253 -0.1021 71.8371 2.0103 -10.7975 37.9968 31.6232 5.3683 -9.5363 0.1841 -4.6431 0.8699 -2312.5366 -977.9749 -100.4356 -86.6395 -12.2326 12.5115 -7.8319 29.9803 -6.8358 -552.5438 -464.2592 -168.4228 -10.7190 8.5924 6.4174 0 -664.8881091 6.044E-9 9.395E-5 7.6309382,-7.2126006,-0.4183376,-7.0606548,-2.3235689,-0.075872 C01 [X(C10H7N1O3)] 2.0095386 0.9603647 0.2796861 @ -0.000017577 0.000144303 0.000127763 -0.000028213 -0.000190471 -0.000111196 0.000090907 0.000095405 0.000048919 0.000051019 0.000042151 -0.000036816 0.000010973 0.000018750 0.000115616 0.000008206 -0.000039228 -0.000097708 0.000080697 -0.000257927 -0.000345960 0.000046309 0.000276763 0.000310086 -0.000014528 0.000011940 0.000041118 -0.000004639 0.000006927 -0.000039637 -0.000172820 -0.000109767 0.000006126 -0.000012794 -0.000035346 -0.000007590 -0.000018321 0.000039660 0.000006137 0.000001337 0.000021155 0.000004455 0.000005812 -0.000009220 -0.000004001 0.000007361 0.000010378 0.000002960 -0.000010086 0.000008524 -0.000007776 -0.000008601 -0.000005066 0.000008114 -0.000012522 -0.000013719 -0.000018629 -0.000002505 -0.000004743 -0.000005021 -0.000000014 -0.000010466 0.000003040 182.11189999999993 AuxInfo=1/0/N:14,12,13,9,10,11,5,6,7,8,4,3,1,2/E:(2,3)(4,5)(7,8)(9,10)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1,14.1/rA:21O1O1O1NC3C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;s5;s1s4s5;s2s4s6;s5;s6;s3s4;s9;s10s12;s11;s9;s10;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000243267 EM64L-G09RevD.01 21-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C10H7NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 182.11189999999993 0 1 AuxInfo=1/0/N:14,12,13,9,10,11,5,6,7,8,4,3,1,2/E:(2,3)(4,5)(7,8)(9,10)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1,14.1/rA:21O1O1O1NC3C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;s5;s1s4s5;s2s4s6;s5;s6;s3s4;s9;s10s12;s11;s9;s10;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4592.inp" -scrdir="/scratch/" chk=000243267-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000243267 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 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| 0.000363 0.000094 0.008117 0.001532 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.050083e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 826.4765525197 154 364 154 49 49 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 0 182.11189999999993 AuxInfo=1/0/N:14,12,13,9,10,11,5,6,7,8,4,3,1,2/E:(2,3)(4,5)(7,8)(9,10)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1,14.1/rA:21O1O1O1NC3C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;s5;s1s4s5;s2s4s6;s5;s6;s3s4;s9;s10s12;s11;s9;s10;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.760488 0.000000 4.255799 2.857438 0.000000 2.414408 2.425510 2.343023 0.000000 2.465188 3.575509 4.654600 2.350243 0.000000 3.578359 2.464337 4.325062 2.355280 1.411690 0.000000 1.252775 3.595180 3.677495 1.451500 1.491167 2.365986 0.000000 3.604625 1.244449 2.917955 1.468377 2.370602 1.494047 2.394976 0.000000 3.147644 4.860620 6.039966 3.727556 1.404720 2.458260 2.616932 3.710986 0.000000 4.861813 3.150430 5.517886 3.733870 2.457086 1.404292 3.705848 2.618214 2.881317 0.000000 3.055107 3.024632 1.249385 1.454436 3.767879 3.761622 2.590566 2.576258 5.107096 5.097751 0.000000 4.537634 5.231193 6.941486 4.708836 2.411707 2.797273 3.850820 4.272944 1.417495 2.470363 6.152665 0.000000 5.230142 4.539925 6.723609 4.711041 2.795994 2.411776 4.268476 3.853204 2.469737 1.417674 6.148603 1.420046 0.000000 2.873418 4.470884 2.439724 2.525993 4.462914 4.840168 3.029949 3.889911 5.627260 6.231047 1.515785 6.857040 7.109487 0.000000 2.992397 5.752304 6.554487 4.257286 2.178193 3.450181 2.916552 4.546492 1.094334 3.975575 5.506653 2.200318 3.469787 5.755720 0.000000 5.754316 2.997177 5.687020 4.267029 3.448967 2.177319 4.541009 2.915673 3.975573 1.094330 5.491392 3.470418 2.200725 6.762286 5.069776 0.000000 5.296533 6.319730 8.004035 5.746129 3.409864 3.892222 4.775461 5.367043 2.178512 3.453715 7.176483 1.095100 2.176789 7.789985 2.536432 4.367005 0.000000 6.318616 5.299626 7.670676 5.749367 3.890963 3.409633 5.362540 4.777010 3.453158 2.178377 7.170432 2.176689 1.095113 8.177652 4.366440 2.536533 2.492127 0.000000 2.757126 4.740275 3.208672 2.766362 4.368790 4.855052 3.004040 4.076132 5.428560 6.213631 2.178455 6.667240 6.996751 1.103632 5.494198 6.802575 7.553919 8.060325 0.000000 3.952678 5.020878 2.544977 3.426472 5.515521 5.770440 4.107452 4.663156 6.713805 7.137538 2.126868 7.919357 8.099729 1.100172 6.855310 7.571316 8.869995 9.151526 1.809189 0.000000 2.460871 5.079207 3.123844 2.881278 4.456226 5.070497 2.971397 4.331980 5.471877 6.472228 2.171563 6.786592 7.207163 1.103474 5.440005 7.114482 7.647160 8.295047 1.765020 1.804810 0.000000 C10H7NO3 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 0 182.11189999999993 AuxInfo=1/0/N:14,12,13,9,10,11,5,6,7,8,4,3,1,2/E:(2,3)(4,5)(7,8)(9,10)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1,14.1/rA:21O1O1O1NC3C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;s5;s1s4s5;s2s4s6;s5;s6;s3s4;s9;s10s12;s11;s9;s10;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;; 1.4174361 0.5267265 0.3880216 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= 25515 LenC2= 4506 LenP2D= 15797. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 6.89D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 150 150 150 150 150 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -664.522914485632 -663.907931833314 0.614982652318 -664.505762073835 -0.597830240521 -664.882983494027 -0.377221420192 -664.881677895123 0.001305598904 -664.886298077303 -0.004620182180 -664.888005669724 -0.001707592421 -664.888051743724 -0.000046074000 -664.888055234551 -0.000003490827 -664.888056455106 -0.000001220555 -664.888111337651 -0.000054882545 -664.888111117410 0.000000220241 -664.888111480777 -0.000000363367 -664.888111498968 -0.000000018191 -664.888111515706 -0.000000016739 -664.888111517019 -0.000000001313 -664.888111517084 -0.000000000065 -664.888111517109 -0.000000000025 -664.888111517105 0.000000000005 -664.888111517 19 6.618215839122e+02 -3.205496519760e+03 1.052310271811e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181780. IVT= 91840 IEndB= 91840 NGot= 939524096 MDV= 868204177 LenX= 868204177 LenY= 868180020 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= 11935 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= 939523728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73096361. 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= 11935 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= 7.80D-15 1.52D-09 XBig12= 4.34D+02 1.55D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 7.80D-15 1.52D-09 XBig12= 2.03D+02 2.67D+00. 63 vectors produced by pass 2 Test12= 7.80D-15 1.52D-09 XBig12= 6.43D-01 9.22D-02. 63 vectors produced by pass 3 Test12= 7.80D-15 1.52D-09 XBig12= 6.11D-04 3.56D-03. 54 vectors produced by pass 4 Test12= 7.80D-15 1.52D-09 XBig12= 1.85D-07 4.53D-05. 13 vectors produced by pass 5 Test12= 7.80D-15 1.52D-09 XBig12= 1.36D-11 3.62D-07. 2 vectors produced by pass 6 Test12= 7.80D-15 1.52D-09 XBig12= 2.65D-15 6.44D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 321 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 176.465 1.811 137.823 -0.785 0.468 53.401 318.024 17.989 365.907 -6.044 3.174 82.884 (Enter /mnt/data/applications/G09/g09/l716.exe) PT855.700S 2018-01-21T04:32:51.000+01:00 -18.79054 -18.78659 -18.76967 -14.07678 -10.04973 -10.04527 -10.03588 -9.95663 -9.95574 -9.95164 -9.95072 -9.95011 -9.94983 -9.90776 -1.00817 -0.99095 -0.97626 -0.89306 -0.82243 -0.74574 -0.72367 -0.68894 -0.63386 -0.62886 -0.57040 -0.56204 -0.51614 -0.48423 -0.45190 -0.45056 -0.44638 -0.42585 -0.42408 -0.40568 -0.40106 -0.39419 -0.37906 -0.37543 -0.36335 -0.35985 -0.35626 -0.34744 -0.33091 -0.27538 -0.26954 -0.26722 -0.26195 -0.24231 -0.21998 -0.13770 -0.10433 -0.06329 -0.03538 0.00788 0.07534 0.08462 0.08539 0.09716 0.09883 0.11273 0.11567 0.12046 0.13046 0.16304 0.16337 0.17469 0.17671 0.18009 0.20249 0.20874 0.21648 0.23030 0.24641 0.25469 0.26327 0.26715 0.27348 0.28397 0.28555 0.29568 0.30438 0.31953 0.32427 0.33133 0.33686 0.33907 0.34762 0.36340 0.37162 0.38996 0.41297 0.41421 0.42060 0.42554 0.43467 0.45240 0.45880 0.48804 0.49772 0.50607 0.52287 0.55924 0.58347 0.58693 0.59739 0.60475 0.64152 0.65509 0.68123 0.69565 0.72601 0.75420 0.76963 0.77733 0.77946 0.79886 0.82228 0.86819 0.87396 0.89055 0.91698 0.95303 0.96775 0.97855 1.01036 1.02966 1.06686 1.08111 1.10237 1.11482 1.13008 1.14628 1.17807 1.24221 1.26999 1.37212 1.42629 1.61796 1.65291 1.70825 22.22603 22.38892 22.45239 22.53480 22.54375 22.55457 22.60673 22.64826 22.65781 22.75625 31.45993 41.50640 41.51604 41.53602 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 O N C C C C C C C C C C H H H H H H H -0.188647 -0.137783 -0.174676 -0.308931 0.178654 0.181506 0.112769 0.117214 -0.340650 -0.343226 0.251429 -0.206242 -0.206187 -0.744094 0.272970 0.274929 0.242929 0.243323 0.246233 0.255318 0.273161 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O N C C C C C C C C C C -0.188647 -0.137783 -0.174676 -0.308931 0.178654 0.181506 0.112769 0.117214 -0.067679 -0.068298 0.251429 0.036687 0.037136 0.030619 0.00000 -1.97727987e+00 -1.01742026e+00 3.06440062e-01 1.76464542e+02 1.81134648e+00 1.37823267e+02 -7.85426798e-01 4.67812516e-01 5.34012960e+01 -3.5380 -0.0009 -0.0008 -0.0006 3.5875 5.0104 41.6097 59.3672 129.6951 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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