Gaussian 09 GINC-KIMIK2030 CBGUSER 000231378 EM64L-G09RevD.01 3-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 184.10789999999997 0 1 AuxInfo=1/0/N:13,10,12,9,14,6,7,8,11,4,5,1,2,3/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.1,14.1/rA:20O1O1O1NNC3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s2s3;;s6;s5s6;s6;s7;s1s4s7;s8;s10s12;s4s9;s9;s10;s12;s13;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19584.inp" -scrdir="/scratch/" chk=000231378.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 000231378 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 4 4 5 6 6 6 7 7 8 9 9 10 10 12 12 13 14 11 5 5 11 14 20 8 7 8 9 10 11 12 14 15 13 16 13 17 18 19 1.2167 1.2234 1.2202 1.4327 1.3951 1.0234 1.4734 1.4213 1.4251 1.4382 1.4085 1.4709 1.4038 1.3624 1.099 1.3903 1.0978 1.3978 1.1003 1.0905 1.0976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 14 2 2 3 7 7 8 6 6 10 5 5 6 6 6 14 7 7 13 1 1 4 8 8 13 10 10 12 4 4 9 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 20 20 3 8 8 8 9 9 10 11 11 6 12 12 14 15 15 13 16 16 4 7 7 13 17 17 12 18 18 9 19 19 122.1081 117.6312 120.2607 123.5659 116.7072 119.7269 117.2755 118.2426 124.482 121.3032 121.1313 117.5655 123.1061 116.2885 120.6054 121.3799 118.8317 119.7884 120.2457 118.8533 120.9011 117.1089 126.9304 115.9607 120.8981 119.1942 119.9077 119.6722 120.457 119.8708 121.1775 116.588 122.2344 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 20 20 11 11 20 20 2 2 3 3 8 8 9 9 7 7 9 9 7 7 8 8 6 6 11 11 6 6 10 10 5 5 6 6 6 6 15 15 7 7 16 16 8 8 17 17 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 14 14 14 14 8 8 8 8 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 13 13 13 13 1 7 1 7 9 19 9 19 6 12 6 12 10 11 10 11 5 12 5 12 14 15 14 15 13 16 13 16 1 4 1 4 13 17 13 17 4 19 4 19 12 18 12 18 10 18 10 18 -179.9719 -0.0181 0.0284 179.9822 0.0065 -179.9944 -179.9938 0.0052 -179.9713 0.0261 0.0239 -179.9787 -0.0007 179.9956 179.9956 -0.008 179.9993 0.002 0.0032 -179.9941 -0.0045 -179.998 179.9915 -0.0019 -0.0002 179.9964 -179.9967 -0.0001 179.9673 0.0187 -0.0363 -179.9848 -179.9999 -0.0008 -0.0025 179.9966 0.0055 -179.9935 179.9989 -0.0001 -0.0001 179.9996 -179.9967 0.0031 0.0015 -179.9983 -179.9976 0.0026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 112 120 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 20 20 20 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= 4656 NPrTT= 24622 LenC2= 4348 LenP2D= 15490. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 4.49D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00721 0.01210 0.01368 0.01520 0.01543 0.01656 0.01670 0.01767 0.01948 0.02025 0.02071 0.02078 0.02094 0.02128 0.02172 0.02269 0.09583 0.15309 0.15501 0.15971 0.16004 0.16012 0.16026 0.18324 0.21931 0.22128 0.22384 0.23595 0.24245 0.24977 0.25433 0.25544 0.32915 0.33596 0.33768 0.33942 0.34086 0.34729 0.34771 0.37091 0.37654 0.39287 0.40833 0.42257 0.43773 0.44843 0.45315 0.45527 0.47157 0.51100 0.63939 0.77487 0.94533 0.96236 RFO step: Lambda=-1.13997561D-06. 1 2 0.00050119 0.00000043 0.00000081 0.00000073 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.39713 2.44439 2.44489 2.67238 2.61704 1.93598 2.81188 2.73307 2.72378 2.73801 2.67450 2.80631 2.66573 2.60610 2.05266 2.65553 2.06914 2.66512 2.06508 2.06678 2.06534 2.16520 2.00898 2.10901 2.13714 2.05776 2.08828 2.02110 2.06098 2.20110 2.12425 2.12103 2.03791 2.14634 2.00931 2.12753 2.09107 2.10104 2.09108 2.10401 2.05207 2.12710 2.09738 2.18470 2.00110 2.10457 2.06146 2.11715 2.08490 2.10578 2.09250 2.12699 2.03143 2.12477 3.14093 0.00053 -0.00077 -3.14117 -0.00027 3.14141 3.14143 -0.00007 -3.14050 0.00110 0.00040 -3.14119 0.00010 -3.14140 -3.14152 0.00016 3.14156 -0.00004 0.00000 3.14159 0.00013 3.14153 -3.14149 -0.00009 -0.00009 3.14157 3.14142 -0.00010 -3.14080 -0.00047 0.00088 3.14121 3.14155 -0.00002 -0.00003 3.14158 -0.00009 3.14141 -3.14149 0.00001 0.00001 -3.14156 3.14153 -0.00003 0.00005 -3.14157 -3.14156 0.00001 0.00012 0.00022 0.00031 -0.00004 -0.00012 0.00002 -0.00027 0.00002 0.00001 0.00005 0.00013 0.00012 -0.00003 0.00009 -0.00004 0.00018 -0.00002 0.00002 0.00002 0.00002 -0.00003 0.00013 -0.00014 0.00001 0.00036 -0.00024 -0.00013 0.00000 0.00005 -0.00005 -0.00002 0.00003 -0.00001 0.00002 -0.00009 0.00007 -0.00012 0.00007 0.00006 -0.00002 0.00001 0.00001 0.00017 -0.00005 -0.00013 0.00000 -0.00003 0.00004 -0.00002 0.00003 -0.00001 0.00005 -0.00004 -0.00001 0.00003 -0.00002 0.00003 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00004 -0.00004 0.00003 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00002 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00026 0.00028 0.00029 0.00014 0.00005 -0.00003 0.00035 0.00012 0.00001 0.00009 -0.00006 -0.00009 -0.00011 0.00003 -0.00004 -0.00003 0.00005 0.00014 0.00001 -0.00001 0.00003 0.00016 -0.00011 -0.00005 0.00059 -0.00051 -0.00006 -0.00023 0.00004 0.00019 0.00013 0.00005 -0.00018 0.00016 -0.00037 0.00020 -0.00005 0.00010 -0.00005 -0.00001 -0.00001 0.00002 0.00038 -0.00025 -0.00013 -0.00007 0.00002 0.00006 -0.00002 -0.00003 0.00005 -0.00007 0.00014 -0.00007 0.00015 -0.00011 0.00017 -0.00009 0.00006 0.00003 0.00004 0.00002 -0.00028 -0.00029 0.00027 0.00026 -0.00002 -0.00004 -0.00002 -0.00004 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00002 0.00002 0.00001 0.00000 0.00003 0.00002 -0.00018 0.00009 -0.00019 0.00008 0.00001 0.00001 0.00000 0.00000 0.00001 0.00004 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00006 0.00009 0.00016 -0.00048 -0.00040 0.00010 -0.00103 -0.00004 0.00003 0.00003 0.00039 0.00050 0.00006 0.00018 -0.00008 0.00043 -0.00013 -0.00012 0.00003 0.00009 -0.00013 0.00025 -0.00056 0.00031 0.00032 -0.00008 -0.00024 0.00018 0.00015 -0.00034 -0.00021 0.00003 0.00018 -0.00009 0.00007 0.00002 -0.00045 0.00020 0.00025 0.00001 -0.00004 0.00003 0.00010 0.00019 -0.00029 0.00003 -0.00023 0.00020 -0.00003 0.00018 -0.00015 0.00031 -0.00039 0.00008 0.00175 -0.00130 0.00199 -0.00106 0.00055 0.00045 0.00030 0.00020 -0.00004 -0.00011 0.00001 -0.00006 -0.00014 -0.00036 -0.00027 -0.00050 -0.00002 0.00005 0.00013 0.00020 -0.00033 0.00005 -0.00048 -0.00010 0.00014 -0.00003 0.00036 0.00018 -0.00197 0.00126 -0.00219 0.00104 0.00010 0.00004 0.00003 -0.00003 0.00033 0.00044 -0.00005 0.00006 -0.00006 -0.00010 0.00013 0.00008 -0.00003 0.00001 0.00003 0.00007 0.00020 0.00037 0.00046 -0.00034 -0.00035 0.00007 -0.00068 0.00008 0.00004 0.00012 0.00033 0.00041 -0.00005 0.00021 -0.00012 0.00040 -0.00009 0.00002 0.00004 0.00008 -0.00010 0.00041 -0.00067 0.00025 0.00090 -0.00060 -0.00030 -0.00005 0.00020 -0.00015 -0.00008 0.00008 0.00000 0.00007 -0.00030 0.00022 -0.00051 0.00030 0.00021 0.00000 -0.00005 0.00005 0.00048 -0.00006 -0.00043 -0.00004 -0.00021 0.00025 -0.00005 0.00015 -0.00010 0.00024 -0.00025 0.00000 0.00190 -0.00141 0.00216 -0.00115 0.00061 0.00049 0.00034 0.00022 -0.00033 -0.00041 0.00028 0.00020 -0.00015 -0.00040 -0.00029 -0.00053 -0.00002 0.00006 0.00013 0.00021 -0.00035 0.00007 -0.00050 -0.00008 0.00015 -0.00003 0.00038 0.00020 -0.00215 0.00135 -0.00238 0.00112 0.00010 0.00005 0.00003 -0.00003 0.00035 0.00048 -0.00007 0.00005 -0.00005 -0.00010 0.00014 0.00009 -0.00004 0.00001 0.00002 0.00007 2.39733 2.44476 2.44534 2.67204 2.61669 1.93605 2.81120 2.73315 2.72382 2.73813 2.67484 2.80672 2.66568 2.60631 2.05254 2.65592 2.06905 2.66514 2.06512 2.06685 2.06524 2.16562 2.00831 2.10926 2.13805 2.05716 2.08798 2.02105 2.06118 2.20095 2.12417 2.12111 2.03791 2.14642 2.00901 2.12775 2.09056 2.10134 2.09129 2.10402 2.05202 2.12715 2.09786 2.18465 2.00067 2.10453 2.06125 2.11740 2.08485 2.10594 2.09240 2.12723 2.03118 2.12478 -3.14035 -0.00088 0.00139 3.14087 0.00034 -3.14129 -3.14141 0.00015 -3.14083 0.00070 0.00067 -3.14099 -0.00005 3.14138 3.14137 -0.00038 3.14154 0.00003 0.00013 -3.14139 -0.00022 -3.14158 3.14119 -0.00017 0.00006 3.14154 -3.14138 0.00010 3.14024 0.00088 -0.00150 -3.14086 -3.14153 0.00002 -0.00001 3.14155 0.00026 -3.14130 -3.14157 0.00006 -0.00004 3.14153 -3.14151 0.00006 0.00001 -3.14156 -3.14154 0.00008 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000364 0.000082 0.002309 0.000501 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.108142e-06 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 1 2 3 4 4 4 5 6 6 6 7 7 8 9 9 10 10 12 12 13 14 11 5 5 11 14 20 8 7 8 9 10 11 12 14 15 13 16 13 17 18 19 1.2685 1.2935 1.2938 1.4142 1.3849 1.0245 1.488 1.4463 1.4414 1.4489 1.4153 1.485 1.4106 1.3791 1.0862 1.4052 1.0949 1.4103 1.0928 1.0937 1.0929 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 11 11 14 2 2 3 7 7 8 6 6 10 5 5 6 6 6 14 7 7 13 1 1 4 8 8 13 10 10 12 4 4 9 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 20 20 3 8 8 8 9 9 10 11 11 6 12 12 14 15 15 13 16 16 4 7 7 13 17 17 12 18 18 9 19 19 124.057 115.1059 120.8371 122.4492 117.9011 119.6497 115.8006 118.0856 126.1138 121.7105 121.526 116.7635 122.9764 115.1249 121.8987 119.8095 120.3806 119.8099 120.5511 117.5751 121.8738 120.1712 125.1743 114.6545 120.5831 118.113 121.3039 119.456 120.6524 119.8916 121.8674 116.3922 121.7404 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0004|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 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 14 14 20 20 11 11 20 20 2 2 3 3 8 8 9 9 7 7 9 9 7 7 8 8 6 6 11 11 6 6 10 10 5 5 6 6 6 6 15 15 7 7 16 16 8 8 17 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 11 11 11 11 14 14 14 14 8 8 8 8 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 13 13 13 1 7 1 7 9 19 9 19 6 12 6 12 10 11 10 11 5 12 5 12 14 15 14 15 13 16 13 16 1 4 1 4 13 17 13 17 4 19 4 19 12 18 12 18 10 18 10 -180.0379 0.0303 -0.0439 180.0243 -0.0155 -180.0103 -180.0092 -0.004 -179.9372 0.0633 0.0227 -179.9768 0.0057 180.0108 180.004 0.009 179.9983 -0.0022 0.0002 -180.0003 0.0076 -180.0034 180.0057 -0.0053 -0.0051 179.9989 -180.0099 -0.006 180.0454 -0.0267 0.0503 -180.0219 -180.0024 -0.0014 -0.0019 179.9991 -0.0052 -180.0107 -179.9942 0.0003 0.0007 180.0021 -180.0034 -0.002 0.0028 -179.9987 -179.9983 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 184.10789999999997 AuxInfo=1/0/N:13,10,12,9,14,6,7,8,11,4,5,1,2,3/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.1,14.1/rA:20O1O1O1NNC3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s2s3;;s6;s5s6;s6;s7;s1s4s7;s8;s10s12;s4s9;s9;s10;s12;s13;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 7.134610 0.000000 6.477446 2.153275 0.000000 2.263131 6.393843 5.121970 0.000000 6.180847 1.223425 1.220248 5.238967 0.000000 3.662975 3.616331 2.859973 2.833794 2.548622 0.000000 2.407167 4.728693 4.270826 2.461945 3.812981 1.421341 0.000000 4.835330 2.299514 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 1.13242 0.85926 0.96877 0.84104 1.13396 1.24742 1.03544 0.25850 0.37876 0.36577 1.13259 0.85894 0.98113 0.91003 1.03580 1.26510 1.05045 0.23492 0.36081 0.35617 1.13257 0.85895 0.97916 0.90861 1.38274 0.92495 1.05198 0.43435 0.16036 0.36443 1.15921 0.83107 0.83390 0.73237 0.99472 0.98173 1.12740 0.16439 0.09661 0.45723 1.15949 0.83052 0.89978 0.56268 1.01392 0.98314 0.98846 0.14178 0.08681 0.29315 1.17434 0.81379 0.75785 0.43208 0.91603 0.93986 0.76070 -0.16368 -0.11831 0.19946 1.17426 0.81380 0.75014 0.47406 0.89918 0.93179 0.81099 -0.13380 -0.10101 0.23965 1.17430 0.81384 0.75923 0.39100 0.83503 0.90110 0.86238 -0.07426 -0.07344 0.22941 1.17424 0.81407 0.74376 0.53448 0.94997 0.91364 0.80328 0.06834 0.04428 0.24541 1.17440 0.81395 0.75919 0.57064 0.96233 0.93528 0.71257 0.12537 0.10822 0.19952 1.17445 0.81390 0.79104 0.19637 0.92882 0.83199 0.76621 0.13152 0.12484 0.16292 1.17439 0.81399 0.75855 0.56688 0.97558 0.91730 0.72107 0.14786 0.08374 0.20712 1.17435 0.81412 0.75371 0.52723 0.91896 0.95324 0.76243 -0.07663 0.14091 0.23806 1.17441 0.81413 0.76203 0.48936 0.88974 0.92461 0.76829 0.07193 0.11026 0.22002 0.49860 0.20111 0.50766 0.21105 0.50370 0.20867 0.51521 0.23633 0.51187 0.23664 0.48786 0.17508 2.3850 -0.4868 0.0002 2.4342 -96.8998 -66.4532 -80.6189 -17.0346 0.0032 0.0034 -15.5758 14.8708 0.7050 -17.0346 0.0032 0.0034 33.2926 8.2802 -0.0181 21.6566 -27.0903 0.0056 -4.5617 -1.1234 -0.0153 -0.0009 -2446.1648 -920.1185 -80.2099 -178.9836 0.1018 -60.1064 0.0647 0.0713 0.0705 -488.5571 -357.3573 -212.5495 0.0631 0.0368 15.3843 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.10789999999997 AuxInfo=1/0/N:13,10,12,9,14,6,7,8,11,4,5,1,2,3/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.1,14.1/rA:20O1O1O1NNC3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s2s3;;s6;s5s6;s6;s7;s1s4s7;s8;s10s12;s4s9;s9;s10;s12;s13;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 7.274975 0.000000 6.615869 2.267798 0.000000 2.326395 6.506596 5.192496 0.000000 6.267723 1.293515 1.293779 5.284602 0.000000 3.739572 3.716866 2.913767 2.831670 2.574168 0.000000 2.446384 4.828654 4.348543 2.440750 3.847473 1.446280 0.000000 4.892236 2.385081 2.406793 4.269870 1.487982 1.441364 2.446196 0.000000 4.171401 4.393823 2.794035 2.415869 3.106201 1.448890 2.482758 2.576541 0.000000 2.862093 4.979565 5.125398 3.722008 4.302951 2.499314 1.415286 2.819090 3.796303 0.000000 1.268507 6.209991 5.382059 1.414162 5.126145 2.557955 1.485034 3.833390 2.904932 2.470067 0.000000 5.101403 2.695562 3.633698 5.101617 2.446724 2.493243 2.818192 1.410643 3.854084 2.431642 4.301306 0.000000 4.267256 4.104923 4.847060 4.889521 3.765358 2.889857 2.449411 2.450172 4.336366 1.405245 3.776555 1.410321 0.000000 3.609559 5.765560 4.118514 1.384880 4.481839 2.446996 2.816470 3.805070 1.379087 4.231177 2.472099 4.937082 5.114652 0.000000 5.256249 4.092881 2.089888 3.392979 2.825400 2.207045 3.474952 2.856826 1.086221 4.694963 3.990647 4.256389 5.012313 2.138020 0.000000 2.480215 6.050500 6.198510 4.015548 5.397869 3.469741 2.153284 3.913432 4.635997 1.094941 2.615130 3.438378 2.190568 4.816434 5.611323 0.000000 6.175644 2.274494 3.877614 6.164815 2.585936 3.465051 3.910652 2.153343 4.726280 3.431951 5.394074 1.092791 2.187401 5.905059 4.950968 4.360778 0.000000 4.922949 4.720882 5.785975 5.858785 4.619867 3.983518 3.443641 3.438356 5.429963 2.176693 4.646429 2.173146 1.093692 6.178672 6.093361 2.541048 2.523204 0.000000 4.437785 6.481034 4.583942 2.111396 5.188098 3.454475 3.907892 4.729252 2.163842 5.321753 3.422706 5.943717 6.195804 1.092929 2.494066 5.874824 6.867853 7.265270 0.000000 2.492107 7.524792 6.135484 1.024475 6.293368 3.856103 3.358405 5.293746 3.341515 4.527820 2.068529 6.092105 5.781835 2.102847 4.232388 4.634533 7.164531 6.698949 2.397906 0.000000 1.2807705 0.5494242 0.3844872 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= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 4656 NPrTT= 24622 LenC2= 4336 LenP2D= 15414. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 4.59D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 20 MxSgA2= 20. 1 Closed 1 0 1 -680.462689772626 -680.445812942108 0.016876830518 -678.217133824143 2.228679117966 -680.541251982060 -2.324118157918 -680.764399790166 -0.223147808106 -680.807626727768 -0.043226937602 -680.818512948245 -0.010886220477 -680.819887813401 -0.001374865156 -680.820248970026 -0.000361156625 -680.820703947658 -0.000454977632 -680.820786720566 -0.000082772908 -680.820885093640 -0.000098373074 -680.820901464601 -0.000016370961 -680.820903697701 -0.000002233100 -680.821058026249 -0.000154328548 -680.821058039669 -0.000000013421 -680.821058199218 -0.000000159549 -680.821058260595 -0.000000061376 -680.821058281711 -0.000000021116 -680.821058282245 -0.000000000534 -680.821058282699 -0.000000000454 -680.821058282785 -0.000000000086 -680.821058282794 -0.000000000009 -680.821058283 23 6.786533284724e+02 -3.271953655342e+03 1.072092665399e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491444. IVT= 89726 IEndB= 89726 NGot= 939524096 MDV= 871823365 LenX= 871823365 LenY= 871799820 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.38320011e-01 -1.91538026e-01 9.51988580e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.057226824 0.050053093 0.000006186 -0.082212443 0.047768493 -0.000037987 0.006015822 -0.097743154 0.000055025 -0.021814636 -0.005990051 0.000035033 0.053518273 0.043126986 -0.000019464 -0.003991987 -0.011266280 0.000007733 0.004099987 0.005006954 0.000033517 0.009877533 0.011951609 -0.000002965 -0.020491341 -0.013329429 -0.000002216 0.013616167 0.003780643 0.000005221 -0.029996715 -0.049511611 -0.000078463 -0.016918022 0.001813947 0.000000533 -0.001980041 0.009972645 -0.000004140 0.020716025 -0.002661019 0.000000815 0.008966663 0.004109258 0.000002305 -0.000322061 -0.002717316 -0.000002249 0.003781869 -0.003780458 0.000001923 -0.000577546 0.002171214 -0.000000491 -0.000674545 0.002879048 -0.000000240 0.001160175 0.004365428 -0.000000076 0.097743154 0.024227073 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -680.840406100050 -680.840459220386 -0.000053120336 -680.840443815822 0.000015404564 -680.840459936238 -0.000016120416 -680.840462175446 -0.000002239208 -680.840462332583 -0.000000157137 -680.840462399280 -0.000000066697 -680.840462403666 -0.000000004385 -680.840462403832 -0.000000000166 -680.840462403903 -0.000000000071 -680.840462403905 -0.000000000002 -680.840462404 11 6.778104325780e+02 -3.247678902473e+03 1.060531153564e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491444. IVT= 89726 IEndB= 89726 NGot= 939524096 MDV= 871823365 LenX= 871823365 LenY= 871799820 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= 11628 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 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 -18.803772 -18.802262 -18.756318 -14.216306 -14.079599 -10.029711 -9.988764 -9.984647 -9.973120 -9.954440 -9.948914 -9.943930 -9.941662 -9.930202 -1.113125 -0.974993 -0.955967 -0.900158 -0.830788 -0.755766 -0.752370 -0.709519 -0.656743 -0.627210 -0.611236 -0.554742 -0.528653 -0.512988 -0.496231 -0.473453 -0.472779 -0.453456 -0.447767 -0.426902 -0.419370 -0.409113 -0.392303 -0.377603 -0.359496 -0.348450 -0.346699 -0.329166 -0.286194 -0.271768 -0.265141 -0.261268 -0.240682 -0.231055 -0.217706 -0.146099 -0.097870 -0.081910 -0.026328 0.004190 0.028504 0.048441 0.083954 0.101036 0.102513 0.119340 0.121518 0.138867 0.142860 0.146562 0.166011 0.182206 0.188930 0.204795 0.215184 0.226347 0.230291 0.233895 0.255987 0.260312 0.273114 0.281324 0.297428 0.300192 0.316540 0.317216 0.336109 0.337908 0.338793 0.351844 0.357996 0.367608 0.375281 0.387160 0.390969 0.407106 0.420611 0.433471 0.449901 0.465539 0.496984 0.503463 0.510100 0.535456 0.543243 0.543495 0.568752 0.589361 0.590162 0.599136 0.638956 0.663911 0.674234 0.676524 0.684944 0.723222 0.753379 0.763700 0.777959 0.788193 0.802068 0.818309 0.860444 0.885689 0.915672 0.934630 0.947059 0.965571 0.982201 1.018712 1.039198 1.070388 1.110554 1.146595 1.167841 1.192765 1.261886 1.328514 1.361438 1.417593 1.424855 1.557692 1.693718 1.753182 22.218713 22.450584 22.509642 22.550771 22.577895 22.645819 22.656627 22.691019 22.744591 31.338220 31.432653 41.449237 41.547594 41.554721 29.116569 29.116734 29.117516 22.047138 22.044156 15.956326 15.954254 15.955843 15.954693 15.952652 15.953820 15.953820 15.955054 15.953305 2.491894 2.371971 2.816581 2.172528 1.590863 1.825068 1.653810 1.803195 1.924431 1.607882 1.659747 1.708221 1.788275 1.669251 1.554468 1.898238 1.689790 1.665488 1.845994 1.746869 1.220338 1.438905 1.706191 1.916027 1.181730 1.573891 1.678524 1.422194 1.364705 2.225511 1.591743 2.379017 2.587737 2.404782 1.697476 2.323784 1.657639 1.899072 1.751488 1.913111 1.212596 2.938555 1.681728 2.033528 1.663134 1.542105 1.830503 1.616819 1.502299 1.726368 2.099576 1.549312 1.537990 2.089690 1.614921 1.230868 2.041412 1.628022 2.036728 1.292699 1.712843 1.341199 1.873183 2.184374 2.005477 1.418503 2.336908 1.846292 1.447204 1.632325 1.862977 2.440528 1.856914 1.554214 1.479753 2.145284 1.577549 2.568434 2.122550 2.925952 2.258989 1.739870 2.528247 2.088487 2.525420 1.991151 2.530956 2.860275 1.924441 2.853707 2.673538 2.460653 2.656035 2.523945 2.470334 2.367610 2.179534 2.345230 2.585699 2.508171 2.620092 2.746997 2.454064 2.744901 2.718286 2.934644 2.928163 2.755798 2.879025 2.918318 2.909770 2.805168 3.004493 2.891791 2.783633 2.634494 2.777104 3.275859 3.820524 3.237670 3.123481 4.850781 5.194744 5.340724 57.412324 57.400082 57.404198 57.406988 57.405550 57.403695 57.400631 57.391262 57.381286 80.066614 80.074197 105.851446 105.842493 105.838772 6.778104325780D+02 PT964.200S Wed Jan 3 13:05:28 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O N N C C C C C C C C C H H H H H H -0.221334 -0.185943 -0.198119 -0.378625 0.040253 0.287883 0.140923 0.181411 -0.291469 -0.361464 0.077935 -0.366493 -0.206382 -0.224791 0.300292 0.281283 0.287623 0.248458 0.251492 0.337069 0.00000 -10.02971 -9.98876 -9.98465 -9.97312 -9.95444 -9.94891 -9.94393 -9.94166 -9.93020 -1.11312 -0.97499 -0.95597 -0.90016 -0.83079 -0.75577 -0.75237 -0.70952 -0.65674 -0.62721 -0.61124 -0.55474 -0.52865 -0.51299 -0.49623 -0.47345 -0.47278 -0.45346 -0.44777 -0.42690 -0.41937 -0.40911 -0.39230 -0.37760 -0.35950 -0.34845 -0.34670 -0.32917 -0.28619 -0.27177 -0.26514 -0.26127 -0.24068 -0.23105 -0.21771 -0.14610 -0.09787 -0.08191 -0.02633 0.00419 0.02850 0.04844 0.08395 0.10104 0.10251 0.11934 0.12152 0.13887 0.14286 0.14656 0.16601 0.18221 0.18893 0.20480 0.21518 0.22635 0.23029 0.23390 0.25599 0.26031 0.27311 0.28132 0.29743 0.30019 0.31654 0.31722 0.33611 0.33791 0.33879 0.35184 0.35800 0.36761 0.37528 0.38716 0.39097 0.40711 0.42061 0.43347 0.44990 0.46554 0.49698 0.50346 0.51010 0.53546 0.54324 0.54349 0.56875 0.58936 0.59016 0.59914 0.63896 0.66391 0.67423 0.67652 0.68494 0.72322 0.75338 0.76370 0.77796 0.78819 0.80207 0.81831 0.86044 0.88569 0.91567 0.93463 0.94706 0.96557 0.98220 1.01871 1.03920 1.07039 1.11055 1.14659 1.16784 1.19276 1.26189 1.32851 1.36144 1.41759 1.42486 1.55769 1.69372 1.75318 22.21871 22.45058 22.50964 22.55077 22.57789 22.64582 22.65663 22.69102 22.74459 31.33822 31.43265 41.44924 41.54759 41.55472 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 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 -18.80377 -18.80226 -18.75632 -14.21631 -14.07960 -10.02971 -9.98876 -9.98465 -9.97312 -9.95444 -9.94891 -9.94393 -9.94166 -9.93020 -1.11312 -0.97499 -0.95597 -0.90016 -0.83079 -0.75577 -0.75237 -0.70952 -0.65674 -0.62721 -0.61124 -0.55474 -0.52865 -0.51299 -0.49623 -0.47345 -0.47278 -0.45346 -0.44777 -0.42690 -0.41937 -0.40911 -0.39230 -0.37760 -0.35950 -0.34845 -0.34670 -0.32917 -0.28619 -0.27177 -0.26514 -0.26127 -0.24068 -0.23105 -0.21771 -0.14610 -0.09787 -0.08191 -0.02633 0.00419 0.02850 0.04844 0.08395 0.10104 0.10251 0.11934 0.12152 0.13887 0.14286 0.14656 0.16601 0.18221 0.18893 0.20480 0.21518 0.22635 0.23029 0.23390 0.25599 0.26031 0.27311 0.28132 0.29743 0.30019 0.31654 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 1.13252 0.85918 0.97291 0.86324 1.12017 1.21588 1.03863 0.28762 0.38380 0.38225 1.13276 0.85883 0.99052 0.93239 0.99690 1.24380 1.04686 0.25422 0.37819 0.37389 1.13274 0.85885 0.98866 0.93204 1.37680 0.87102 1.04528 0.45440 0.17970 0.38161 1.15919 0.83108 0.83473 0.72198 1.00352 0.98757 1.12372 0.15956 0.07947 0.44785 1.15967 0.83047 0.89368 0.65325 0.98455 0.95470 0.96508 0.13646 0.08520 0.31247 1.17438 0.81383 0.75637 0.46065 0.90359 0.93048 0.75784 -0.17751 -0.12174 0.20306 1.17431 0.81382 0.74868 0.50297 0.89003 0.92641 0.80160 -0.13869 -0.10182 0.24413 1.17436 0.81386 0.75898 0.41370 0.81757 0.89795 0.85701 -0.10016 -0.08161 0.22865 1.17427 0.81408 0.74661 0.54175 0.94226 0.91279 0.79550 0.07159 0.04861 0.24296 1.17442 0.81396 0.75998 0.57964 0.96123 0.93116 0.70710 0.12203 0.10691 0.19970 1.17450 0.81396 0.78788 0.22802 0.91521 0.82722 0.75767 0.12856 0.12751 0.17434 1.17440 0.81400 0.75966 0.57297 0.97735 0.91060 0.71888 0.14577 0.08250 0.20921 1.17438 0.81414 0.75386 0.54051 0.91148 0.95029 0.75579 -0.06605 0.13934 0.23942 1.17441 0.81416 0.76343 0.48106 0.89046 0.92293 0.76923 0.07274 0.10988 0.22028 0.50370 0.19043 0.50744 0.20577 0.50532 0.20189 0.51329 0.23912 0.51304 0.23152 0.48695 0.17048 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O N N C C C C C C C C C H H H H H H -0.256203 -0.208352 -0.221101 -0.348670 0.024463 0.299063 0.138554 0.219691 -0.290423 -0.356119 0.065129 -0.365346 -0.213152 -0.218580 0.305871 0.286791 0.292787 0.247589 0.255438 0.342569 0.00000 1.09739323e+00 -2.74611310e-01 4.34282172e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7893 -0.6980 0.0001 2.8753 -99.1015 -66.0666 -81.1403 -18.4596 -0.0026 0.0014 -16.9987 16.0362 0.9625 -18.4596 -0.0026 0.0014 39.8297 6.5620 -0.0056 23.0017 -28.6731 0.0098 -3.4878 -1.3815 -0.0043 -0.0118 -2557.3204 -928.0672 -81.1134 -196.2149 0.0465 -65.8140 0.0447 0.0820 0.0602 -506.7126 -371.5871 -215.5223 0.0428 0.0461 13.6544 0 -680.8404624 7.372E-9 1.211E-4 -12.6381288,11.922535,0.7155938,-13.7242441,-0.0019602,0.0010543 C01 [X(C9H6N2O3)] 1.0973932 -0.2746113 0.0000434 @ 0.000041665 0.000141250 -0.000061254 -0.000068791 0.000325509 0.000033368 0.000212467 -0.000303987 0.000031997 -0.000354585 -0.000117967 -0.000044882 0.000087097 0.000120173 -0.000093731 0.000087000 0.000059396 -0.000002818 -0.000106971 -0.000116868 -0.000048738 -0.000197996 -0.000106084 0.000025200 -0.000241058 -0.000146805 0.000005343 0.000176066 0.000066814 -0.000006681 0.000303784 -0.000161325 0.000157045 -0.000034057 -0.000017195 0.000006102 -0.000121031 0.000057498 0.000000532 0.000209365 0.000097142 -0.000002089 0.000029678 0.000020330 -0.000000827 -0.000016788 -0.000012897 0.000001515 -0.000035050 -0.000023552 -0.000001160 -0.000020107 0.000021634 0.000000907 0.000007662 0.000027993 -0.000001310 0.000041649 0.000068942 0.000001481 184.10789999999997 AuxInfo=1/0/N:13,10,12,9,14,6,7,8,11,4,5,1,2,3/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.1,14.1/rA:20O1O1O1NNC3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s2s3;;s6;s5s6;s6;s7;s1s4s7;s8;s10s12;s4s9;s9;s10;s12;s13;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000231378 EM64L-G09RevD.01 3-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C9H6N2O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.10789999999997 0 1 AuxInfo=1/0/N:13,10,12,9,14,6,7,8,11,4,5,1,2,3/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.1,14.1/rA:20O1O1O1NNC3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s2s3;;s6;s5s6;s6;s7;s1s4s7;s8;s10s12;s4s9;s9;s10;s12;s13;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20072.inp" -scrdir="/scratch/" chk=000231378-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 000231378 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000357 0.000120 0.005323 0.001038 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.010089e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 828.4968332405 152 360 152 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.10789999999997 AuxInfo=1/0/N:13,10,12,9,14,6,7,8,11,4,5,1,2,3/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.1,14.1/rA:20O1O1O1NNC3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s2s3;;s6;s5s6;s6;s7;s1s4s7;s8;s10s12;s4s9;s9;s10;s12;s13;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 7.274975 0.000000 6.615870 2.267798 0.000000 2.326396 6.506596 5.192496 0.000000 6.267722 1.293515 1.293779 5.284602 0.000000 3.739572 3.716866 2.913767 2.831671 2.574167 0.000000 2.446384 4.828654 4.348543 2.440750 3.847473 1.446280 0.000000 4.892236 2.385081 2.406793 4.269870 1.487982 1.441364 2.446196 0.000000 4.171401 4.393823 2.794035 2.415869 3.106201 1.448891 2.482758 2.576540 0.000000 2.862092 4.979566 5.125400 3.722008 4.302951 2.499315 1.415287 2.819090 3.796304 0.000000 1.268507 6.209991 5.382059 1.414162 5.126145 2.557955 1.485034 3.833390 2.904932 2.470067 0.000000 5.101402 2.695562 3.633698 5.101618 2.446724 2.493242 2.818192 1.410643 3.854085 2.431642 4.301306 0.000000 4.267255 4.104923 4.847060 4.889521 3.765358 2.889856 2.449411 2.450172 4.336365 1.405245 3.776555 1.410320 0.000000 3.609560 5.765560 4.118514 1.384880 4.481839 2.446997 2.816470 3.805070 1.379087 4.231177 2.472099 4.937082 5.114651 0.000000 5.256250 4.092881 2.089888 3.392979 2.825399 2.207045 3.474952 2.856826 1.086221 4.694964 3.990647 4.256390 5.012313 2.138020 0.000000 2.480215 6.050500 6.198509 4.015548 5.397868 3.469741 2.153284 3.913432 4.635996 1.094940 2.615130 3.438377 2.190567 4.816433 5.611323 0.000000 6.175644 2.274494 3.877614 6.164815 2.585937 3.465050 3.910652 2.153343 4.726279 3.431951 5.394074 1.092791 2.187401 5.905059 4.950968 4.360778 0.000000 4.922948 4.720882 5.785976 5.858785 4.619867 3.983518 3.443641 3.438357 5.429963 2.176693 4.646429 2.173146 1.093692 6.178673 6.093362 2.541048 2.523204 0.000000 4.437786 6.481034 4.583943 2.111396 5.188098 3.454476 3.907892 4.729252 2.163843 5.321754 3.422706 5.943718 6.195804 1.092930 2.494067 5.874824 6.867853 7.265270 0.000000 2.492108 7.524792 6.135484 1.024476 6.293368 3.856104 3.358405 5.293746 3.341515 4.527820 2.068529 6.092105 5.781835 2.102848 4.232388 4.634533 7.164531 6.698950 2.397906 0.000000 C9H6N2O3 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 0 184.10789999999997 AuxInfo=1/0/N:13,10,12,9,14,6,7,8,11,4,5,1,2,3/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.1,14.1/rA:20O1O1O1NNC3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s2s3;;s6;s5s6;s6;s7;s1s4s7;s8;s10s12;s4s9;s9;s10;s12;s13;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;; 1.2807703 0.5494243 0.3844872 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= 4656 NPrTT= 24622 LenC2= 4336 LenP2D= 15414. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 4.59D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 20 MxSgA2= 20. 1 Closed 1 0 1 -680.457777768757 -680.445304733638 0.012473035119 -678.222416079181 2.222888654457 -680.515275653443 -2.292859574263 -680.754704552229 -0.239428898786 -680.524524729123 0.230179823106 -680.754862450831 -0.230337721708 -680.770352773393 -0.015490322561 -680.831680190888 -0.061327417495 -680.839506068648 -0.007825877760 -680.840295870452 -0.000789801804 -680.840354449820 -0.000058579368 -680.840460991424 -0.000106541604 -680.840454854926 0.000006136499 -680.840461736017 -0.000006881091 -680.840461958832 -0.000000222815 -680.840462034882 -0.000000076050 -680.840462083596 -0.000000048713 -680.840462085587 -0.000000001991 -680.840462085829 -0.000000000242 -680.840462085846 -0.000000000018 -680.840462085843 0.000000000003 -680.840462086 22 6.778104159544e+02 -3.247678788955e+03 1.060531077674e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491692. IVT= 89974 IEndB= 89974 NGot= 939524096 MDV= 871823117 LenX= 871823117 LenY= 871799572 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= 11628 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523740 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69407879. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 8.01D-15 1.59D-09 XBig12= 1.02D+03 2.53D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 8.01D-15 1.59D-09 XBig12= 3.40D+02 3.86D+00. 60 vectors produced by pass 2 Test12= 8.01D-15 1.59D-09 XBig12= 1.30D+00 1.20D-01. 60 vectors produced by pass 3 Test12= 8.01D-15 1.59D-09 XBig12= 1.20D-03 5.42D-03. 54 vectors produced by pass 4 Test12= 8.01D-15 1.59D-09 XBig12= 3.86D-07 5.88D-05. 17 vectors produced by pass 5 Test12= 8.01D-15 1.59D-09 XBig12= 3.96D-11 7.01D-07. 2 vectors produced by pass 6 Test12= 8.01D-15 1.59D-09 XBig12= 5.65D-15 8.05D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 313 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 191.988 -9.113 153.038 -0.005 -0.015 46.210 498.245 -35.261 386.797 0.013 -0.069 68.107 (Enter /mnt/data/applications/G09/g09/l716.exe) PT818.800S Wed Jan 3 13:09:10 2018 -18.80377 -18.80226 -18.75632 -14.21631 -14.07960 -10.02971 -9.98876 -9.98465 -9.97312 -9.95444 -9.94891 -9.94393 -9.94166 -9.93021 -1.11312 -0.97499 -0.95597 -0.90016 -0.83079 -0.75577 -0.75237 -0.70952 -0.65674 -0.62721 -0.61124 -0.55474 -0.52865 -0.51299 -0.49623 -0.47345 -0.47278 -0.45346 -0.44777 -0.42690 -0.41937 -0.40911 -0.39230 -0.37760 -0.35950 -0.34845 -0.34670 -0.32917 -0.28619 -0.27177 -0.26514 -0.26127 -0.24068 -0.23106 -0.21771 -0.14610 -0.09787 -0.08191 -0.02633 0.00419 0.02850 0.04844 0.08395 0.10104 0.10251 0.11934 0.12152 0.13887 0.14286 0.14656 0.16601 0.18221 0.18893 0.20479 0.21518 0.22633 0.23029 0.23389 0.25598 0.26030 0.27311 0.28132 0.29743 0.30018 0.31654 0.31722 0.33611 0.33790 0.33879 0.35184 0.35800 0.36761 0.37528 0.38716 0.39097 0.40711 0.42061 0.43347 0.44990 0.46554 0.49698 0.50346 0.51010 0.53546 0.54324 0.54350 0.56875 0.58936 0.59016 0.59914 0.63896 0.66391 0.67423 0.67653 0.68495 0.72322 0.75339 0.76370 0.77795 0.78819 0.80207 0.81831 0.86045 0.88569 0.91567 0.93463 0.94705 0.96557 0.98220 1.01871 1.03919 1.07038 1.11054 1.14659 1.16784 1.19276 1.26188 1.32851 1.36144 1.41759 1.42486 1.55769 1.69372 1.75318 22.21871 22.45058 22.50964 22.55077 22.57789 22.64582 22.65663 22.69102 22.74459 31.33822 31.43265 41.44924 41.54759 41.55472 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 O O O N N C C C C C C C C C H H H H H H -0.256203 -0.208348 -0.221098 -0.348660 0.024454 0.299044 0.138562 0.219731 -0.290427 -0.356127 0.065117 -0.365362 -0.213151 -0.218594 0.305882 0.286792 0.292793 0.247587 0.255439 0.342570 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 N C C C C C C C C C -0.256203 -0.208348 -0.221098 -0.006090 0.024454 0.299044 0.138562 0.219731 0.015455 -0.069335 0.065117 -0.072569 0.034436 0.036845 0.00000 1.10034062e+00 -2.62649562e-01 4.37501945e-05 1.91988064e+02 -9.11303663e+00 1.53038285e+02 -5.28979022e-03 -1.45892032e-02 4.62095529e+01 -9.4408 0.0005 0.0007 0.0007 3.0907 6.9787 12.7655 70.8236 156.2372 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 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