Gaussian 09 GINC-KIMIK2073 CBGUSER 000224172 EM64L-G09RevD.01 2-Dec-2017 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 228.11739999999986 0 1 AuxInfo=1/0/N:16,17,13,11,10,15,12,9,8,14,6,7,3,2,4,5,1/E:(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1,16.1/rA:27OO1O1O1O1NNC3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;s4s5;s6;s8;s9;s8;s7s10;s11s12;s1s2s9;s3s6;s15;s1;s10;s11;s13;s6;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4475.inp" -scrdir="/scratch/" chk=000224172.chk nprocshared=4 mem=3GB #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 000224172 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 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 3 4 5 6 6 6 7 8 8 9 9 10 10 11 11 12 13 15 16 16 16 17 17 17 14 17 14 15 7 7 8 15 21 12 9 11 10 14 12 18 13 19 13 20 16 22 23 24 25 26 27 1.3709 1.4567 1.2213 1.2087 1.2205 1.2211 1.4022 1.4362 1.0507 1.468 1.4311 1.421 1.4037 1.4703 1.3957 1.1032 1.3784 1.101 1.4167 1.0985 1.4963 1.1009 1.1046 1.1009 1.0945 1.0962 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 14 8 8 15 4 4 5 6 6 9 8 8 10 9 9 12 8 8 13 7 7 10 11 11 12 1 1 2 3 3 6 15 15 15 22 22 23 1 1 1 25 25 26 1 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 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 15 21 21 5 12 12 9 11 11 10 14 14 12 18 18 13 19 19 10 13 13 12 20 20 2 9 9 6 16 16 22 23 24 23 24 24 25 26 27 26 27 27 116.436 126.746 116.3126 116.9414 124.7853 117.6376 117.5771 119.3172 121.7665 118.9163 119.5424 121.3415 119.1161 120.305 119.844 119.851 120.9194 119.4324 119.6482 119.9808 119.5609 120.4584 119.8585 121.0785 119.063 120.9759 111.5457 127.4784 121.9989 125.1686 112.8325 112.7453 110.103 112.7467 106.7829 107.326 106.7834 109.5591 102.0524 109.593 112.1496 110.9553 112.1509 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 17 17 14 14 14 15 15 21 21 8 8 21 21 4 4 5 5 6 6 11 11 6 6 9 9 8 8 14 14 8 8 10 10 9 9 18 18 8 8 19 19 7 7 10 10 3 3 3 6 6 6 1 1 1 1 1 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 14 14 17 17 17 8 8 8 8 15 15 15 15 12 12 12 12 9 9 9 9 11 11 11 11 10 10 10 10 14 14 14 14 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 16 16 2 9 25 26 27 9 11 9 11 3 16 3 16 10 13 10 13 10 14 10 14 13 19 13 19 12 18 12 18 1 2 1 2 7 13 7 13 12 20 12 20 11 20 11 20 22 23 24 22 23 24 -0.0187 179.9854 -61.2369 179.7512 60.723 -179.99 0.0108 0.008 -179.9912 0.0054 -179.9951 -179.9926 0.0069 -179.9636 0.0363 0.0364 -179.9637 179.9961 -0.0047 -0.0047 179.9945 -179.9983 0.0006 0.0025 -179.9986 0.0031 -179.9965 -179.996 0.0043 179.9945 -0.0011 -0.0063 179.9981 -179.9994 0.0006 0.0003 -179.9997 0.0012 -179.9979 -179.9977 0.0032 179.9972 -0.0037 -0.0028 179.9963 119.124 -0.0099 -119.1453 -60.8755 179.9906 60.8552 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 131 162 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 27 27 27 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= 7503 NPrTT= 39168 LenC2= 6651 LenP2D= 22064. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 3.22D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00793 0.00814 0.00938 0.00976 0.01166 0.01213 0.01431 0.01525 0.01627 0.01654 0.01687 0.01752 0.01821 0.01985 0.02072 0.02076 0.02095 0.02103 0.02190 0.07260 0.07489 0.09815 0.10164 0.10665 0.13462 0.15388 0.15999 0.16000 0.16000 0.16000 0.16001 0.16004 0.16053 0.16438 0.20165 0.22421 0.22515 0.23407 0.24571 0.24887 0.24978 0.25000 0.25000 0.25000 0.25088 0.28069 0.30618 0.32398 0.33167 0.33306 0.33473 0.33578 0.33586 0.33854 0.34108 0.34292 0.34358 0.35134 0.36117 0.37071 0.38557 0.39572 0.40233 0.42068 0.42657 0.43972 0.45632 0.48482 0.49966 0.56957 0.68157 0.80747 0.94943 0.95081 0.99223 RFO step: Lambda=-1.64378670D-06. 1 2 3 0.00224550 0.00000450 0.00000000 0.00000492 0.00000434 0.00000434 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 2.61227 2.80535 2.40251 2.38575 2.44323 2.44335 2.64781 2.66380 1.96518 2.79145 2.73490 2.70058 2.67150 2.80619 2.65146 2.06299 2.64510 2.06125 2.67571 2.06598 2.88044 2.08907 2.07685 2.08903 2.08319 2.07526 2.08320 2.02908 2.24532 1.97992 2.05795 2.16478 2.05666 2.06175 2.07486 2.13283 2.07549 2.08887 2.11079 2.08353 2.09065 2.09791 2.09463 2.10510 2.06539 2.11270 2.07924 2.08574 2.11821 2.08806 2.11371 2.08142 2.12316 1.97503 2.18499 2.16266 2.14853 1.97199 1.93833 1.90011 1.93827 1.90356 1.87936 1.90367 1.92136 1.82394 1.92152 1.94298 1.90990 1.94284 -0.00034 -3.14032 -1.05274 -3.14085 1.05431 3.13930 -0.00188 -0.00066 3.14134 0.00101 -3.14060 3.14091 -0.00070 3.14113 -0.00061 0.00067 -3.14107 -3.14148 -0.00001 -0.00029 3.14119 -3.14156 0.00037 0.00044 -3.14081 -0.00005 3.14158 -3.14153 0.00010 -3.13927 0.00401 0.00220 -3.13770 -3.14150 0.00025 0.00006 -3.14138 -0.00026 3.14147 3.14098 -0.00048 -3.14153 -0.00006 -0.00009 3.14137 2.09437 -0.00175 -2.09798 -1.04720 3.13987 1.04364 -0.00038 -0.00010 0.00008 0.00007 0.00000 -0.00001 0.00009 -0.00012 -0.00003 -0.00030 -0.00020 0.00003 -0.00020 -0.00014 -0.00002 0.00007 -0.00010 0.00000 -0.00001 0.00003 -0.00008 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00023 0.00021 -0.00016 -0.00006 -0.00009 0.00005 0.00004 -0.00030 0.00030 -0.00001 0.00010 -0.00022 0.00012 -0.00006 0.00002 0.00004 -0.00004 0.00003 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00009 0.00005 -0.00013 0.00008 -0.00013 0.00005 -0.00004 0.00001 -0.00003 0.00002 0.00002 0.00002 -0.00004 -0.00008 -0.00006 0.00006 0.00005 0.00006 0.00007 -0.00006 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00004 -0.00006 -0.00002 -0.00002 0.00002 0.00002 0.00006 0.00006 -0.00006 -0.00006 -0.00002 -0.00004 -0.00001 -0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00005 -0.00008 0.00004 -0.00010 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00010 0.00027 0.00012 0.00027 0.00035 0.00034 0.00019 -0.00053 0.00025 -0.00073 -0.00005 0.00001 -0.00004 -0.00032 -0.00006 0.00000 -0.00002 0.00005 -0.00025 -0.00003 0.00007 -0.00005 -0.00014 -0.00005 -0.00012 -0.00002 -0.00012 0.00028 0.00064 -0.00055 -0.00009 -0.00033 0.00011 0.00014 -0.00047 0.00046 0.00001 0.00009 -0.00004 -0.00006 -0.00030 0.00021 0.00009 0.00000 -0.00016 0.00016 -0.00022 -0.00017 0.00039 -0.00018 0.00006 0.00012 -0.00053 0.00043 0.00010 0.00030 -0.00065 0.00035 -0.00030 -0.00020 -0.00030 0.00037 0.00010 0.00036 -0.00003 0.00009 -0.00002 0.00005 -0.00013 0.00006 0.00056 -0.00049 -0.00011 -0.00020 -0.00031 -0.00006 -0.00021 -0.00044 -0.00058 -0.00022 -0.00010 0.00017 0.00029 0.00075 0.00072 -0.00072 -0.00076 -0.00024 -0.00035 -0.00010 -0.00021 0.00022 0.00012 0.00007 -0.00002 0.00005 -0.00001 0.00016 0.00011 0.00027 -0.00082 0.00015 -0.00094 0.00000 0.00003 0.00005 0.00009 0.00001 -0.00005 0.00010 0.00004 -0.00002 0.00003 -0.00006 0.00000 0.00028 0.00014 0.00001 0.00016 0.00002 -0.00010 -0.00086 -0.00041 0.00005 -0.00006 -0.00024 -0.00024 -0.00004 -0.00005 -0.00010 -0.00044 -0.00017 -0.00002 -0.00033 -0.00001 0.00013 0.00019 -0.00021 0.00000 0.00033 0.00010 -0.00025 0.00004 0.00019 0.00003 0.00010 -0.00003 0.00011 -0.00096 -0.00036 -0.00002 0.00038 -0.00018 0.00012 0.00005 0.00003 0.00000 -0.00003 0.00006 -0.00005 -0.00001 0.00027 -0.00017 -0.00011 -0.00006 0.00008 -0.00003 0.00022 0.00029 -0.00051 0.00026 -0.00010 -0.00017 0.00075 -0.00037 -0.00038 -0.00022 0.00009 0.00013 0.00014 0.00013 0.00022 -0.00019 -0.00014 -0.00018 -0.00026 -0.00065 -0.00036 0.00038 0.00049 0.00034 0.00217 -0.00209 0.00103 0.00109 0.00124 -0.00016 -0.00047 -0.00109 -0.00140 -0.00047 -0.00049 0.00050 0.00048 -0.00011 -0.00021 0.00014 0.00003 -0.00051 -0.00082 -0.00020 -0.00052 0.00050 0.00029 0.00019 -0.00002 0.00006 -0.00005 0.00037 0.00026 0.00169 -0.00275 0.00137 -0.00307 -0.00001 0.00010 0.00010 0.00021 -0.00003 -0.00010 0.00019 0.00011 -0.00001 0.00006 -0.00012 -0.00005 -0.00047 -0.00041 -0.00041 -0.00046 -0.00039 -0.00040 -0.00095 -0.00014 0.00017 0.00020 0.00011 0.00009 0.00015 -0.00059 0.00015 -0.00117 -0.00022 -0.00001 -0.00037 -0.00033 0.00007 0.00019 -0.00022 0.00005 0.00008 0.00008 -0.00018 -0.00002 0.00005 -0.00002 -0.00002 -0.00005 -0.00001 -0.00067 0.00028 -0.00058 0.00030 -0.00048 0.00026 0.00022 -0.00044 0.00046 -0.00002 0.00016 -0.00009 -0.00007 -0.00003 0.00005 -0.00002 -0.00006 -0.00008 0.00014 0.00001 0.00012 -0.00012 0.00008 -0.00003 -0.00004 0.00022 0.00006 -0.00028 0.00009 -0.00056 0.00047 -0.00016 -0.00007 -0.00009 0.00018 -0.00004 0.00018 -0.00029 -0.00056 -0.00038 0.00042 0.00036 0.00040 0.00273 -0.00258 0.00092 0.00089 0.00093 -0.00022 -0.00068 -0.00153 -0.00199 -0.00069 -0.00059 0.00067 0.00077 0.00065 0.00050 -0.00059 -0.00073 -0.00074 -0.00118 -0.00030 -0.00073 0.00072 0.00042 0.00026 -0.00004 0.00011 -0.00006 0.00053 0.00037 0.00196 -0.00357 0.00153 -0.00400 -0.00001 0.00013 0.00015 0.00030 -0.00002 -0.00015 0.00029 0.00016 -0.00003 0.00009 -0.00018 -0.00005 -0.00019 -0.00027 -0.00040 -0.00029 -0.00037 -0.00050 2.61132 2.80522 2.40268 2.38595 2.44334 2.44344 2.64796 2.66321 1.96533 2.79028 2.73468 2.70057 2.67114 2.80586 2.65153 2.06318 2.64488 2.06130 2.67579 2.06605 2.88026 2.08905 2.07690 2.08902 2.08317 2.07521 2.08319 2.02841 2.24560 1.97934 2.05825 2.16430 2.05692 2.06197 2.07442 2.13329 2.07547 2.08902 2.11070 2.08346 2.09062 2.09795 2.09461 2.10504 2.06531 2.11283 2.07924 2.08586 2.11808 2.08814 2.11368 2.08137 2.12337 1.97509 2.18472 2.16275 2.14797 1.97247 1.93816 1.90004 1.93818 1.90373 1.87932 1.90385 1.92107 1.82338 1.92114 1.94340 1.91026 1.94324 0.00239 3.14029 -1.05182 -3.13996 1.05525 3.13908 -0.00256 -0.00219 3.13936 0.00033 -3.14119 3.14158 0.00007 -3.14141 -0.00011 0.00009 3.14138 3.14096 -0.00118 -0.00059 3.14046 -3.14085 0.00079 0.00070 -3.14085 0.00006 3.14152 -3.14099 0.00047 -3.13731 0.00043 0.00373 3.14148 -3.14152 0.00038 0.00021 -3.14108 -0.00028 3.14132 3.14127 -0.00032 -3.14156 0.00003 -0.00027 3.14132 2.09418 -0.00202 -2.09838 -1.04749 3.13950 1.04314 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000382 0.000088 0.007484 0.002245 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.086453e-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 R22 R23 R24 R25 R26 R27 1 1 2 3 4 5 6 6 6 7 8 8 9 9 10 10 11 11 12 13 15 16 16 16 17 17 17 14 17 14 15 7 7 8 15 21 12 9 11 10 14 12 18 13 19 13 20 16 22 23 24 25 26 27 1.3824 1.4845 1.2714 1.2625 1.2929 1.293 1.4012 1.4096 1.0399 1.4772 1.4472 1.4291 1.4137 1.485 1.4031 1.0917 1.3997 1.0908 1.4159 1.0933 1.5243 1.1055 1.099 1.1055 1.1024 1.0982 1.1024 -DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 14 8 8 15 4 4 5 6 6 9 8 8 10 9 9 12 8 8 13 7 7 10 11 11 12 1 1 2 3 3 6 15 15 15 22 22 23 1 1 1 25 25 26 1 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 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 15 21 21 5 12 12 9 11 11 10 14 14 12 18 18 13 19 19 10 13 13 12 20 20 2 9 9 6 16 16 22 23 24 23 24 24 25 26 27 26 27 27 116.2577 128.6471 113.441 117.9119 124.0327 117.8378 118.1295 118.8808 122.2022 118.917 119.6832 120.9393 119.3774 119.7853 120.2011 120.0136 120.6132 118.3383 121.0485 119.1315 119.5041 121.3643 119.637 121.1067 119.2564 121.6479 113.1611 125.1909 123.9116 123.1015 112.9869 111.0579 108.8683 111.0546 109.0657 107.6794 109.0724 110.086 104.5043 110.0951 111.3245 109.4292 111.3165 -DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0|-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 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 17 17 14 14 14 15 15 21 21 8 8 21 21 4 4 5 5 6 6 11 11 6 6 9 9 8 8 14 14 8 8 10 10 9 9 18 18 8 8 19 19 7 7 10 10 3 3 3 6 6 1 1 1 1 1 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 14 14 17 17 17 8 8 8 8 15 15 15 15 12 12 12 12 9 9 9 9 11 11 11 11 10 10 10 10 14 14 14 14 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 16 2 9 25 26 27 9 11 9 11 3 16 3 16 10 13 10 13 10 14 10 14 13 19 13 19 12 18 12 18 1 2 1 2 7 13 7 13 12 20 12 20 11 20 11 20 22 23 24 22 23 -0.0195 180.0732 -60.3177 -179.9574 60.4077 179.8686 -0.1076 -0.0381 179.9857 0.058 -179.9433 179.9612 -0.0402 -180.0263 -0.0351 0.0386 180.0298 180.0064 -0.0003 -0.0166 179.9767 -179.9983 0.0213 0.0255 -179.955 -0.0029 179.999 -179.9962 0.0056 -179.867 0.2295 0.1263 180.2228 -179.9949 0.0141 0.0032 -179.9878 -0.0148 179.9927 179.9651 -0.0274 -179.9963 -0.0037 -0.0053 179.9873 119.9983 -0.1003 -120.2051 -60.0004 179.901 -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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.11739999999986 AuxInfo=1/0/N:16,17,13,11,10,15,12,9,8,14,6,7,3,2,4,5,1/E:(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1,16.1/rA:27OO1O1O1O1NNC3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;s4s5;s6;s8;s9;s8;s7s10;s11s12;s1s2s9;s3s6;s15;s1;s10;s11;s13;s6;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.257136 0.000000 6.448483 5.015017 0.000000 6.107042 7.129647 6.800041 0.000000 4.677999 6.259758 7.490928 2.163551 0.000000 4.238123 2.707933 2.315880 6.341021 6.344023 0.000000 4.924867 6.108656 6.538535 1.220454 1.221079 5.683873 0.000000 3.691274 2.968614 2.917208 4.961798 4.971730 1.402177 4.281819 0.000000 2.349840 2.416334 4.335514 4.730893 4.136555 2.445264 3.770834 1.431118 0.000000 2.657219 3.634518 5.281239 3.564584 2.733637 3.723847 2.480045 2.449370 1.403685 0.000000 4.802367 4.381819 2.784726 4.114440 4.720930 2.466459 3.755662 1.421035 2.456445 2.810436 0.000000 4.052240 4.834089 5.188432 2.303598 2.303385 4.215916 1.467961 2.813894 2.428078 1.395722 2.418949 0.000000 4.949706 5.137141 4.097086 2.737183 3.580798 3.723100 2.492748 2.435628 2.822166 2.441226 1.378403 1.416666 0.000000 1.370942 1.221332 5.133983 6.026780 5.047277 2.882633 4.956994 2.529581 1.470295 2.478011 3.815723 3.764191 4.292313 0.000000 5.670644 3.989138 1.208717 7.120576 7.462098 1.436164 6.654750 2.537361 3.811503 4.983982 3.010051 5.215205 4.387913 4.309252 0.000000 6.324993 4.287094 2.404906 8.574450 8.768233 2.443239 8.040868 3.797133 4.862632 6.166949 4.481409 6.581360 5.853666 4.967104 1.496347 0.000000 1.456722 2.660531 7.487101 7.514439 5.940595 5.186852 6.314821 4.925257 3.700001 4.111831 6.148316 5.505496 6.391139 2.404104 6.566117 6.946758 0.000000 2.272209 3.909227 6.337464 3.906805 2.429718 4.616477 2.696812 3.451844 2.174532 1.103193 3.913558 2.167461 3.440199 2.688132 5.952239 7.036620 3.622602 0.000000 5.800183 5.085352 2.043577 4.783479 5.691374 2.710283 4.639196 2.183805 3.454684 3.911387 1.100952 3.418207 2.147901 4.708419 2.681544 4.167346 7.092267 5.014500 0.000000 6.009128 6.224834 4.533191 2.419918 3.904494 4.624105 2.693178 3.438622 3.920343 3.426889 2.160994 2.173819 1.098479 5.390298 5.062319 6.557212 7.458542 4.332871 2.490115 0.000000 3.793488 1.872973 3.219433 7.003363 6.707447 1.050700 6.211415 2.091931 2.586819 3.984528 3.386169 4.765333 4.526547 2.436499 2.129298 2.531812 4.502528 4.692828 3.748544 5.505250 0.000000 6.228710 4.121542 3.136680 8.946336 8.992397 2.760727 8.341346 4.110480 5.008254 6.347332 4.940468 6.883969 6.275218 4.918644 2.173709 1.100942 6.719398 7.139717 4.743745 7.038306 2.586803 0.000000 7.408692 5.391460 2.572693 9.215928 9.603597 3.390447 8.793468 4.655849 5.835665 7.084208 5.104307 7.358248 6.478972 6.044709 2.143714 1.104632 8.051319 8.006175 4.573345 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0.000000 2.131576 2.703218 7.573785 8.233217 6.677623 5.239678 6.985817 5.191962 4.109809 4.710915 6.488277 6.091233 6.867512 2.732393 6.495503 6.677285 1.102380 4.356834 7.339560 7.939860 4.422121 6.229541 7.763991 6.476766 1.799708 1.816977 0.000000 0.5458290 0.3276333 0.2052776 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= 184 184 184 184 184 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 7503 NPrTT= 39168 LenC2= 6630 LenP2D= 21951. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 3.54D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 184 184 184 184 184 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -871.129266332098 -870.467013837084 0.662252495014 -868.824893809966 1.642120027118 -871.337802648877 -2.512908838911 -871.524041032475 -0.186238383598 -871.517607632818 0.006433399657 -871.536986290450 -0.019378657631 -871.567373450527 -0.030387160078 -871.567872407952 -0.000498957425 -871.567926163747 -0.000053755794 -871.567939389903 -0.000013226157 -871.567948350705 -0.000008960801 -871.567948284012 0.000000066692 -871.567948593503 -0.000000309491 -871.567948605318 -0.000000011815 -871.567948658565 -0.000000053247 -871.567948671557 -0.000000012992 -871.567948671996 -0.000000000439 -871.567948672052 -0.000000000056 -871.567948672072 -0.000000000020 -871.567948672065 0.000000000007 -871.567948672 21 8.687907229811e+02 -4.398986383857e+03 1.479078219350e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 402653184 MDV= 237894416 LenX= 237894416 LenY= 237857875 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.12768600e+00 -1.54218699e+00 -2.61277533e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.014719216 0.003199816 -0.000020244 -0.068211812 -0.008418832 0.000285598 0.013175489 0.075055772 0.001946867 0.037379720 0.090644115 0.002271815 0.050292129 -0.083758302 -0.002731260 -0.014328171 -0.005118929 -0.000031620 -0.069495673 -0.007083051 0.000321894 -0.011094303 -0.001285324 0.000046601 -0.000318922 0.003629178 0.000101759 0.013969260 -0.009282147 -0.000362518 -0.015796569 0.014239710 0.000504372 -0.016146438 0.004540154 0.000247773 0.021013157 0.003080160 -0.000073774 0.051518316 0.010632532 -0.000102204 0.002869030 -0.072514135 -0.002001780 -0.021997443 0.001204331 0.000195896 0.007038313 -0.004033697 -0.000201588 -0.004285975 0.006514517 0.000210914 0.003350606 -0.008024659 -0.000234219 -0.001389162 -0.002942242 -0.000070742 0.009018529 0.009981898 0.000199586 0.002260707 -0.002732088 -0.002564895 0.003773378 0.000122630 -0.000020059 0.002306877 -0.002868716 0.002366616 -0.003757573 -0.004188861 0.002872495 -0.002058258 -0.006593729 -0.000153423 -0.003804428 -0.004000104 -0.003003862 0.090644115 0.023764558 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -871.591067466559 -871.591483257744 -0.000415791186 -871.591398415163 0.000084842581 -871.591511597243 -0.000113182080 -871.591513696245 -0.000002099002 -871.591516707085 -0.000003010840 -871.591587967508 -0.000071260423 -871.591588087536 -0.000000120029 -871.591588064405 0.000000023131 -871.591588162735 -0.000000098330 -871.591588175286 -0.000000012551 -871.591588180767 -0.000000005481 -871.591588180902 -0.000000000135 -871.591588180883 0.000000000018 -871.591588180897 -0.000000000014 -871.591588181 15 8.677562347020e+02 -4.368712259948e+03 1.464578443441e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 402653184 MDV= 237894416 LenX= 237894416 LenY= 237857875 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.839511 -18.800048 -18.799720 -18.796418 -18.766133 -14.211558 -14.060784 -10.066444 -10.033692 -10.002591 -9.980405 -9.974631 -9.965545 -9.952650 -9.949632 -9.935664 -9.919194 -1.108907 -1.043582 -0.979092 -0.963601 -0.953503 -0.891286 -0.824953 -0.757748 -0.735820 -0.700261 -0.684501 -0.648693 -0.616780 -0.589194 -0.548083 -0.539812 -0.506691 -0.495567 -0.474874 -0.469616 -0.464062 -0.454112 -0.449377 -0.438828 -0.428592 -0.418474 -0.414456 -0.403581 -0.401483 -0.397878 -0.374476 -0.370434 -0.367521 -0.350821 -0.342940 -0.333286 -0.304715 -0.289592 -0.272661 -0.269951 -0.264902 -0.256821 -0.238598 -0.234220 -0.227980 -0.139174 -0.118674 -0.070955 -0.032643 -0.018639 0.015400 0.057708 0.063211 0.076888 0.084614 0.093756 0.102291 0.122111 0.128110 0.139339 0.147052 0.149287 0.152614 0.155748 0.160745 0.164730 0.174542 0.178013 0.187032 0.200382 0.207384 0.226971 0.230552 0.230566 0.244212 0.244410 0.246967 0.262301 0.266790 0.277283 0.280127 0.282843 0.290043 0.303586 0.321426 0.323735 0.333742 0.339317 0.348900 0.356976 0.368754 0.372441 0.374469 0.380418 0.395751 0.417231 0.423847 0.430748 0.462197 0.477297 0.485125 0.491729 0.494536 0.513720 0.533310 0.534597 0.564010 0.570099 0.580890 0.600596 0.613270 0.639148 0.654779 0.667533 0.670068 0.682167 0.696618 0.713419 0.737115 0.750158 0.750393 0.774543 0.793705 0.805604 0.819147 0.829293 0.870983 0.875139 0.885440 0.906554 0.929789 0.941058 0.983174 0.989142 1.023922 1.037220 1.037741 1.060415 1.074386 1.077181 1.104841 1.134097 1.158857 1.190385 1.218811 1.264763 1.296443 1.315182 1.359399 1.418966 1.463271 1.546497 1.646842 1.664345 1.713313 1.757803 22.234333 22.387307 22.478947 22.484601 22.555844 22.569252 22.596775 22.643637 22.690674 22.745878 31.344254 31.487108 41.448768 41.478884 41.516173 41.524881 41.560537 29.115792 29.116812 29.116870 29.117030 29.117163 22.046823 22.043603 15.956177 15.958701 15.956084 15.953752 15.958375 15.952976 15.952792 15.953940 15.953588 15.954711 2.492640 2.478266 2.473068 2.789798 2.816162 2.099222 1.655592 1.829836 1.661766 1.638367 1.701684 1.901121 1.587530 1.821849 1.556212 1.864455 1.706976 2.190054 1.889617 1.680282 1.622568 1.340862 1.679328 2.421396 1.130274 1.650209 1.810090 1.452167 1.490627 1.146411 1.560882 1.326656 1.808606 1.522955 1.369699 2.156528 1.700137 2.251988 1.727447 2.470489 2.052875 2.400346 2.585514 1.725371 2.415005 2.443066 1.918103 1.941143 2.029774 2.061189 2.095981 2.922846 1.334752 1.310701 1.986228 1.356829 1.993487 1.510425 1.785354 2.074069 1.572584 2.104438 1.122341 1.816654 2.027524 1.163714 1.938558 1.832053 1.682230 1.157864 1.913708 1.767174 1.306892 1.690057 2.023860 1.246315 1.946198 2.350102 1.518255 1.289105 1.366613 1.324524 1.858366 2.057998 1.728919 1.838619 1.414273 2.344399 1.640247 2.182203 1.535336 2.261980 1.414584 2.262849 2.614935 2.698660 2.306756 1.553815 2.214133 1.995587 3.094346 2.642492 1.601992 2.290736 2.056176 2.660867 2.432614 2.065719 2.985943 2.806566 2.401566 2.146672 2.699693 2.662606 2.203895 2.665013 2.405530 2.508218 2.366102 2.619127 2.482847 2.649368 2.704373 2.787983 2.593283 2.373069 2.655709 2.770034 2.852961 2.868716 2.692585 2.749270 2.821060 2.814470 2.508094 2.543262 2.879093 2.676137 2.881050 2.723069 3.096289 2.982994 2.929765 3.081538 2.751353 2.807254 2.900383 3.427294 3.409631 3.249221 3.732994 4.870561 5.084277 4.979898 5.408261 5.363163 57.411053 57.405187 57.406000 57.391097 57.405245 57.406256 57.386861 57.398424 57.399027 57.383483 80.066954 80.072506 105.851802 105.848362 105.845033 105.841356 105.838018 8.677562347020D+02 PT1822.500S Sat Dec 2 15:58:25 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O O O N N C C C C C C C C C C H H H H H H H H H H -0.275772 -0.275158 -0.202166 -0.186210 -0.188380 -0.480911 0.027674 0.331808 0.055953 -0.470355 -0.286371 0.393576 -0.402150 0.221858 0.242302 -0.813119 -0.495472 0.323212 0.318211 0.287156 0.378427 0.251958 0.265104 0.251955 0.243014 0.240775 0.243080 0.00000 -14.21156 -14.06078 -10.06644 -10.03369 -10.00259 -9.98041 -9.97463 -9.96554 -9.95265 -9.94963 -9.93566 -9.91919 -1.10891 -1.04358 -0.97909 -0.96360 -0.95350 -0.89129 -0.82495 -0.75775 -0.73582 -0.70026 -0.68450 -0.64869 -0.61678 -0.58919 -0.54808 -0.53981 -0.50669 -0.49557 -0.47487 -0.46962 -0.46406 -0.45411 -0.44938 -0.43883 -0.42859 -0.41847 -0.41446 -0.40358 -0.40148 -0.39788 -0.37448 -0.37043 -0.36752 -0.35082 -0.34294 -0.33329 -0.30471 -0.28959 -0.27266 -0.26995 -0.26490 -0.25682 -0.23860 -0.23422 -0.22798 -0.13917 -0.11867 -0.07096 -0.03264 -0.01864 0.01540 0.05771 0.06321 0.07689 0.08461 0.09376 0.10229 0.12211 0.12811 0.13934 0.14705 0.14929 0.15261 0.15575 0.16075 0.16473 0.17454 0.17801 0.18703 0.20038 0.20738 0.22697 0.23055 0.23057 0.24421 0.24441 0.24697 0.26230 0.26679 0.27728 0.28013 0.28284 0.29004 0.30359 0.32143 0.32374 0.33374 0.33932 0.34890 0.35698 0.36875 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0.20585 1.17438 0.81430 0.75336 0.67677 0.95522 0.68766 0.98364 0.17686 0.07275 0.19811 0.50186 0.17245 0.50135 0.17527 0.50553 0.20285 0.46625 0.15028 0.50362 0.25035 0.50483 0.22848 0.50366 0.25049 0.50920 0.24364 0.51177 0.24380 0.50920 0.24362 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O O O N N C C C C C C C C C C H H H H H H H H H H -0.272977 -0.310511 -0.240999 -0.207901 -0.209978 -0.448376 0.016025 0.344945 0.064400 -0.461051 -0.304815 0.425158 -0.381325 0.229695 0.215794 -0.786516 -0.493049 0.325686 0.323381 0.291616 0.383469 0.246028 0.266690 0.245851 0.247152 0.244430 0.247178 0.00000 -2.02033568e+00 -1.80924254e+00 -3.35299941e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.1352 -4.5986 -0.0852 6.8938 -116.1397 -91.2693 -96.9485 1.4420 0.4027 0.3265 -14.6872 10.1832 4.5040 1.4420 0.4027 0.3265 -153.6754 -105.0838 12.6662 29.2782 -23.8112 5.7944 6.9726 -1.0919 1.0155 0.8096 -4073.0254 -1962.2712 -107.8606 -118.5587 20.2466 76.0192 -16.7501 13.2384 -30.5820 -1191.9635 -622.1029 -404.9445 -13.7797 6.0898 10.7228 0 -871.5915882 6.987E-9 1.032E-4 -10.9196012,7.5709768,3.3486244,1.0721261,0.2994294,0.2427125 C01 [X(C10H10N2O5)] -2.0203357 -1.8092425 -0.03353 @ -0.000130953 0.000223852 0.000052256 -0.000090975 0.000073899 0.000127910 -0.000068453 0.000082307 -0.000000890 0.000053323 -0.000026145 0.000054815 0.000041803 0.000030224 0.000057855 -0.000162487 0.000047949 0.000061707 -0.000392875 -0.000030511 -0.000153419 0.000093764 -0.000061866 0.000014676 0.000081685 0.000054465 0.000054619 -0.000173967 0.000026343 0.000015631 0.000184952 -0.000000710 -0.000004719 0.000230226 0.000034841 0.000029155 -0.000086439 -0.000063168 0.000008844 0.000279367 -0.000271008 -0.000231301 0.000042012 -0.000342798 -0.000027068 0.000000152 0.000087768 0.000010007 -0.000089306 -0.000020378 0.000016377 0.000032037 -0.000069083 0.000001966 0.000004186 0.000005199 -0.000006683 0.000008723 0.000034280 0.000000359 0.000058679 0.000013677 -0.000075465 0.000033486 0.000004571 -0.000002765 -0.000013071 0.000020622 0.000001379 0.000026486 -0.000001532 -0.000006118 0.000000643 0.000042395 0.000010999 0.000027243 0.000057831 0.000006314 0.000009763 0.000046978 -0.000016442 228.11739999999986 AuxInfo=1/0/N:16,17,13,11,10,15,12,9,8,14,6,7,3,2,4,5,1/E:(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1,16.1/rA:27OO1O1O1O1NNC3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;s4s5;s6;s8;s9;s8;s7s10;s11s12;s1s2s9;s3s6;s15;s1;s10;s11;s13;s6;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000224172 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H10N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.11739999999986 0 1 AuxInfo=1/0/N:16,17,13,11,10,15,12,9,8,14,6,7,3,2,4,5,1/E:(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1,16.1/rA:27OO1O1O1O1NNC3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;s4s5;s6;s8;s9;s8;s7s10;s11s12;s1s2s9;s3s6;s15;s1;s10;s11;s13;s6;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5041.inp" -scrdir="/scratch/" chk=000224172-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000224172 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 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000397 0.000103 0.010719 0.002809 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.566670e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1164.7859882824 190 448 190 62 62 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 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.11739999999986 AuxInfo=1/0/N:16,17,13,11,10,15,12,9,8,14,6,7,3,2,4,5,1/E:(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1,16.1/rA:27OO1O1O1O1NNC3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;s4s5;s6;s8;s9;s8;s7s10;s11s12;s1s2s9;s3s6;s15;s1;s10;s11;s13;s6;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.317653 0.000000 6.539965 5.002166 0.000000 6.253358 7.249149 6.960376 0.000000 4.749657 6.351591 7.671905 2.283527 0.000000 4.259403 2.663419 2.359374 6.417111 6.412257 0.000000 4.998229 6.166985 6.662212 1.292901 1.292963 5.705587 0.000000 3.741602 2.968638 2.989392 5.038282 5.046610 1.401158 4.304818 0.000000 2.393910 2.448984 4.419781 4.810448 4.184647 2.452876 3.783405 1.447248 0.000000 2.722460 3.692135 5.388036 3.640209 2.771124 3.742024 2.483679 2.473747 1.413699 0.000000 4.869137 4.392554 2.881304 4.178981 4.811302 2.477839 3.781747 1.429083 2.477289 2.838430 0.000000 4.125340 4.880056 5.296749 2.374299 2.377967 4.228440 1.477171 2.827649 2.436777 1.403093 2.433964 0.000000 5.024368 5.173150 4.219356 2.779666 3.657884 3.749290 2.499401 2.457397 2.842363 2.457955 1.399726 1.415923 0.000000 1.382352 1.271355 5.198730 6.125356 5.094290 2.887840 4.985413 2.551378 1.484972 2.502670 3.846247 3.790738 4.327247 0.000000 5.659013 3.885303 1.262484 7.217898 7.547883 1.409619 6.696369 2.533230 3.806785 5.001017 3.044996 5.242586 4.442799 4.280972 0.000000 6.277769 4.142755 2.453390 8.690961 8.852880 2.447157 8.092670 3.812048 4.859536 6.186006 4.540599 6.620492 5.929476 4.919609 1.524264 0.000000 1.484530 2.717637 7.557780 7.699082 6.051873 5.203432 6.427895 4.982649 3.762039 4.206230 6.225899 5.608662 6.487399 2.435262 6.532832 6.855089 0.000000 2.349583 3.985065 6.431185 3.973413 2.435025 4.626954 2.690484 3.467514 2.177847 1.091687 3.930003 2.166291 3.443301 2.714055 5.954313 7.035675 3.743164 0.000000 5.845033 5.060705 2.133248 4.848618 5.785689 2.702963 4.670104 2.170690 3.458849 3.929067 1.090766 3.431735 2.173456 4.717804 2.720780 4.237281 7.141652 5.020692 0.000000 6.079561 6.254022 4.659371 2.436754 3.981678 4.648994 2.698189 3.455408 3.935264 3.437393 2.176155 2.170973 1.093268 5.419978 5.129175 6.649757 7.552055 4.329851 2.527122 0.000000 3.747403 1.779811 3.260662 7.030840 6.706038 1.039928 6.175118 2.050360 2.533279 3.941498 3.364228 4.723126 4.507671 2.381875 2.107343 2.538306 4.460364 4.644334 3.721935 5.488107 0.000000 6.131953 3.939788 3.176616 9.020715 9.024268 2.742290 8.346588 4.092290 4.964316 6.321551 4.966033 6.879674 6.311804 4.829197 2.180916 1.105485 6.577070 7.093069 4.783605 7.092001 2.573348 0.000000 7.357599 5.241490 2.569214 9.326267 9.689630 3.371991 8.842593 4.653938 5.823073 7.096248 5.148158 7.390757 6.546655 5.990836 2.148192 1.099023 7.954089 7.998796 4.631725 7.140658 3.610689 1.795462 0.000000 6.125969 3.936449 3.177637 9.019342 9.021452 2.740726 8.344365 4.090454 4.960937 6.318325 4.965458 6.877512 6.310818 4.824471 2.180861 1.105468 6.570923 7.089205 4.784185 7.091649 2.570253 1.785056 1.795522 0.000000 2.131457 2.702139 7.569883 8.236367 6.682076 5.236803 6.989057 5.190857 4.110019 4.713049 6.487748 6.093337 6.868391 2.731609 6.491321 6.671729 1.102375 4.360286 7.338224 7.940877 4.418683 6.476916 7.757620 6.218258 0.000000 2.055832 3.781440 8.499597 7.827973 5.948445 6.165500 6.535633 5.784699 4.448947 4.580566 6.921677 5.944266 6.991355 3.305389 7.527730 7.924156 1.098181 3.877317 7.900431 8.012328 5.488276 7.654198 9.022794 7.647260 1.817059 0.000000 2.131576 2.703218 7.573785 8.233217 6.677623 5.239677 6.985816 5.191962 4.109809 4.710915 6.488276 6.091234 6.867512 2.732393 6.495502 6.677285 1.102380 4.356833 7.339560 7.939860 4.422121 6.229541 7.763991 6.476766 1.799709 1.816977 0.000000 C10H10N2O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.11739999999986 AuxInfo=1/0/N:16,17,13,11,10,15,12,9,8,14,6,7,3,2,4,5,1/E:(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1,16.1/rA:27OO1O1O1O1NNC3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;s4s5;s6;s8;s9;s8;s7s10;s11s12;s1s2s9;s3s6;s15;s1;s10;s11;s13;s6;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5458290 0.3276333 0.2052776 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= 7503 NPrTT= 39168 LenC2= 6630 LenP2D= 21951. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 3.54D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 184 184 184 184 184 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -871.123636965500 -871.141182393268 -0.017545427768 -867.896072214119 3.245110179148 -871.246574807450 -3.350502593330 -871.459521898584 -0.212947091135 -871.227840545460 0.231681353124 -871.486723157065 -0.258882611605 -871.539821410072 -0.053098253007 -871.584013703296 -0.044192293224 -871.591022083101 -0.007008379806 -871.591509837816 -0.000487754715 -871.591518172682 -0.000008334866 -871.591524449388 -0.000006276706 -871.591588990589 -0.000064541201 -871.591580406259 0.000008584330 -871.591589874143 -0.000009467884 -871.591590213620 -0.000000339477 -871.591590367935 -0.000000154315 -871.591590399607 -0.000000031672 -871.591590404940 -0.000000005333 -871.591590405211 -0.000000000271 -871.591590405264 -0.000000000053 -871.591590405260 0.000000000003 -871.591590405 23 8.677562094536e+02 -4.368712179284e+03 1.464578391142e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242921. IVT= 129496 IEndB= 129496 NGot= 402653184 MDV= 237894104 LenX= 237894104 LenY= 237857563 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= 18145 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168121580. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 9.45D-15 1.19D-09 XBig12= 8.31D+02 2.39D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 9.45D-15 1.19D-09 XBig12= 8.01D+02 7.58D+00. 81 vectors produced by pass 2 Test12= 9.45D-15 1.19D-09 XBig12= 1.38D+00 2.01D-01. 81 vectors produced by pass 3 Test12= 9.45D-15 1.19D-09 XBig12= 9.09D-04 4.74D-03. 68 vectors produced by pass 4 Test12= 9.45D-15 1.19D-09 XBig12= 2.18D-07 8.21D-05. 17 vectors produced by pass 5 Test12= 9.45D-15 1.19D-09 XBig12= 3.21D-11 7.98D-07. 2 vectors produced by pass 6 Test12= 9.45D-15 1.19D-09 XBig12= 9.45D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 411 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 234.540 0.508 182.868 -0.027 0.009 64.238 490.101 5.252 418.229 -0.175 0.057 96.844 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1380S Sat Dec 2 16:04:19 2017 -18.83951 -18.80005 -18.79972 -18.79642 -18.76613 -14.21156 -14.06078 -10.06645 -10.03369 -10.00259 -9.98041 -9.97463 -9.96555 -9.95265 -9.94963 -9.93566 -9.91919 -1.10891 -1.04358 -0.97909 -0.96360 -0.95350 -0.89129 -0.82495 -0.75775 -0.73582 -0.70026 -0.68450 -0.64869 -0.61678 -0.58919 -0.54808 -0.53981 -0.50669 -0.49557 -0.47487 -0.46962 -0.46406 -0.45411 -0.44938 -0.43883 -0.42859 -0.41847 -0.41446 -0.40358 -0.40148 -0.39788 -0.37448 -0.37043 -0.36752 -0.35082 -0.34294 -0.33329 -0.30471 -0.28959 -0.27266 -0.26995 -0.26490 -0.25682 -0.23860 -0.23422 -0.22798 -0.13917 -0.11867 -0.07096 -0.03264 -0.01864 0.01540 0.05771 0.06321 0.07689 0.08461 0.09376 0.10229 0.12211 0.12811 0.13934 0.14705 0.14929 0.15261 0.15575 0.16074 0.16473 0.17454 0.17801 0.18703 0.20038 0.20738 0.22697 0.23055 0.23056 0.24421 0.24441 0.24697 0.26230 0.26679 0.27728 0.28013 0.28284 0.29004 0.30359 0.32142 0.32373 0.33374 0.33932 0.34889 0.35697 0.36875 0.37244 0.37446 0.38042 0.39575 0.41723 0.42384 0.43075 0.46219 0.47729 0.48512 0.49173 0.49454 0.51372 0.53331 0.53460 0.56401 0.57010 0.58089 0.60059 0.61327 0.63915 0.65478 0.66753 0.67007 0.68217 0.69662 0.71342 0.73711 0.75016 0.75039 0.77454 0.79370 0.80560 0.81915 0.82929 0.87098 0.87514 0.88544 0.90656 0.92979 0.94106 0.98317 0.98914 1.02392 1.03722 1.03774 1.06041 1.07439 1.07718 1.10485 1.13410 1.15886 1.19039 1.21881 1.26477 1.29644 1.31518 1.35940 1.41896 1.46327 1.54650 1.64684 1.66435 1.71331 1.75780 22.23433 22.38731 22.47895 22.48460 22.55584 22.56925 22.59677 22.64364 22.69067 22.74588 31.34425 31.48711 41.44877 41.47888 41.51617 41.52488 41.56054 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O O O N N C C C C C C C C C C H H H H H H H H H H -0.272968 -0.310505 -0.240997 -0.207898 -0.209976 -0.448364 0.016023 0.344918 0.064394 -0.461046 -0.304799 0.425150 -0.381312 0.229686 0.215779 -0.786509 -0.493052 0.325684 0.323380 0.291615 0.383467 0.246028 0.266688 0.245849 0.247157 0.244431 0.247175 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O O O N N C C C C C C C C C C -0.272968 -0.310505 -0.240997 -0.207898 -0.209976 -0.064896 0.016023 0.344918 0.064394 -0.135362 0.018581 0.425150 -0.089697 0.229686 0.215779 -0.027944 0.245712 0.00000 -2.03138643e+00 1.79711869e+00 -1.06319780e-03 2.34540376e+02 5.08325861e-01 1.82868396e+02 -2.68859660e-02 9.05828204e-03 6.42383526e+01 -50.9856 -5.3388 -0.0003 0.0003 0.0004 4.1643 7.4203 51.0767 55.9289 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -50.9571 51.0675 55.8918 62.3885 89.6252 100.9058 118.4913 123.9135 123.9458 164.7476 192.1616 232.6715 266.8563 289.0517 318.6875 329.1590 380.2896 419.6753 448.0861 471.4454 518.2464 526.7222 587.6827 597.7968 664.6551 667.8785 682.9799 716.6157 754.5991 773.5978 809.2768 857.3254 882.5646 919.5800 928.8321 944.5379 968.6231 990.2352 1020.9876 1036.7311 1060.2318 1108.6291 1114.9847 1136.3062 1153.7775 1205.8623 1226.6436 1236.1358 1266.4062 1303.9452 1361.5260 1381.0373 1391.9151 1419.4132 1433.6016 1442.7860 1454.6218 1460.2902 1463.8294 1463.9519 1518.0556 1578.2439 1585.4958 1628.1217 1654.1318 2993.2691 3011.4565 3077.9401 3116.1198 3140.5418 3159.7048 3178.1171 3197.4802 3199.3439 3228.6467 1.0412 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