Gaussian 09 GINC-KIMIK2025 CBGUSER 000075184 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 210.1219999999999 0 1 AuxInfo=1/0/N:14,15,10,11,12,13,7,8,9,6,16,5,1,2,3,4/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1,16.1/rA:23OO1O1O1NC3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s3s4;;s6;s6;s5s6;s7;s7;s8;s9;s10s12;s11s13;s1s2s8;s10;s11;s12;s13;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8294.inp" -scrdir="/scratch/" chk=000075184.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000075184 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 4 5 6 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 15 16 23 16 5 5 9 7 8 9 10 11 12 16 13 14 17 15 18 14 19 15 20 21 22 1.3588 0.981 1.2316 1.2517 1.2519 1.4261 1.4152 1.4045 1.4044 1.4044 1.4045 1.3952 1.461 1.3951 1.3952 1.0881 1.3951 1.088 1.3916 1.0876 1.3917 1.0878 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 3 3 4 7 7 8 6 6 10 6 6 12 5 5 6 7 7 14 7 7 15 8 8 14 9 9 15 10 10 12 11 11 13 1 1 2 1 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 15 15 15 16 16 16 23 4 9 9 8 9 9 10 11 11 12 16 16 6 13 13 14 17 17 15 18 18 14 19 19 15 20 20 12 21 21 13 22 22 2 8 8 111.8694 122.5224 118.7412 118.7364 119.2762 119.2859 121.4379 119.2768 119.2705 121.4527 120.6739 125.3575 113.9685 124.1766 115.1534 120.67 120.6779 120.5301 118.792 120.6721 120.5374 118.7905 120.0467 121.0218 118.9314 120.0515 121.1206 118.8279 120.0485 119.9286 120.0229 120.0499 119.9357 120.0144 122.6116 112.2225 125.1658 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 23 23 3 3 4 4 8 8 9 9 7 7 9 9 7 7 8 8 6 6 11 11 6 6 10 10 6 6 16 16 6 6 12 12 5 5 6 6 7 7 17 17 7 7 18 18 8 8 19 19 9 9 20 20 1 1 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 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 9 9 9 9 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 2 8 6 13 6 13 10 11 10 11 12 16 12 16 5 13 5 13 14 17 14 17 15 18 15 18 14 19 14 19 1 2 1 2 15 20 15 20 12 21 12 21 13 22 13 22 10 21 10 21 11 22 11 22 -0.133 179.9275 -89.9778 90.0845 89.9994 -89.9383 -0.0097 179.9953 179.9999 0.0049 0.0079 -179.9354 179.9981 0.0548 -179.9378 -0.0034 0.072 -179.9936 0.0082 -179.9977 -179.9969 -0.0029 -0.0079 179.9928 179.9973 -0.002 -0.0044 -179.9739 179.9449 -0.0245 -90.1203 89.942 89.933 -90.0046 179.9448 -0.0495 0.0047 -179.9896 -0.0047 179.9864 -179.9989 -0.0078 0.0092 179.9894 -179.9914 -0.0112 0.0028 -179.9883 179.9729 -0.0182 -0.0076 -179.9878 179.9868 0.0066 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 125 138 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 23 23 23 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= 6105 NPrTT= 32235 LenC2= 5689 LenP2D= 19858. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 4.19D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00538 0.00604 0.01838 0.01976 0.02000 0.02035 0.02039 0.02092 0.02097 0.02136 0.02160 0.02172 0.02180 0.02194 0.02207 0.02239 0.02727 0.05295 0.06079 0.09921 0.14817 0.15930 0.15948 0.15985 0.15997 0.16004 0.16102 0.19732 0.22063 0.22369 0.23308 0.23937 0.24292 0.24441 0.24929 0.25322 0.26382 0.27729 0.31785 0.35032 0.35044 0.35064 0.35096 0.35266 0.35295 0.35612 0.36631 0.40037 0.41788 0.43163 0.43642 0.45553 0.45689 0.45772 0.46148 0.46535 0.49039 0.51032 0.55714 0.66545 0.75304 0.81238 0.90487 RFO step: Lambda=-5.88087247D-07. 1 2 3 0.00148186 0.00000230 0.00000000 0.00000215 0.00000013 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 2.64351 1.88075 2.36819 2.43199 2.44306 2.81002 2.74521 2.73101 2.72413 2.71021 2.70920 2.65265 2.82367 2.64287 2.63237 2.07090 2.63519 2.07078 2.69132 2.06618 2.68725 2.06625 2.06771 2.06709 1.89476 2.16497 2.06291 2.05243 2.05476 2.02265 2.20577 2.09221 2.10103 2.08995 2.09533 2.12982 2.04661 2.13769 2.00086 2.13769 2.10880 2.06821 2.10617 2.11363 2.06730 2.10226 2.11991 2.06736 2.09515 2.09789 2.07120 2.11319 2.08572 2.10763 2.08885 2.08447 2.10993 2.08769 2.12849 1.95959 2.19126 -0.05184 -3.10408 -2.66677 0.59842 0.55292 -2.46507 -0.11365 3.02824 3.03234 -0.10895 0.14489 -2.83037 -3.00162 0.30630 -2.86689 0.14148 0.27955 -2.99528 0.00489 -3.13460 -3.13700 0.00669 0.00693 -3.13494 -3.13437 0.00695 -0.06907 3.11465 2.91395 -0.18551 -2.66513 0.56966 0.63839 -2.41001 2.94825 -0.14826 -0.06974 3.11693 0.07501 -3.11458 -3.06872 0.02487 0.07089 -3.12116 -3.07041 0.02072 -0.04346 -3.13757 3.05535 -0.03877 -0.04075 -3.13253 3.05466 -0.03712 0.00000 -0.00003 0.00016 0.00020 -0.00009 0.00005 0.00012 -0.00003 -0.00001 0.00007 0.00005 0.00022 0.00009 0.00023 0.00011 0.00001 0.00014 0.00002 0.00009 0.00002 0.00006 0.00001 0.00002 0.00001 -0.00002 0.00000 -0.00003 0.00003 0.00006 0.00009 -0.00015 -0.00002 -0.00001 0.00002 -0.00004 0.00006 -0.00001 -0.00004 0.00014 -0.00010 0.00000 0.00002 -0.00003 -0.00002 0.00003 -0.00002 0.00000 -0.00001 0.00001 0.00005 -0.00005 0.00000 -0.00001 -0.00002 0.00003 -0.00001 -0.00003 0.00004 -0.00002 -0.00004 0.00005 -0.00002 0.00002 -0.00002 -0.00001 -0.00006 -0.00005 0.00000 -0.00001 0.00002 0.00001 -0.00002 -0.00004 -0.00003 -0.00005 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00002 0.00000 0.00004 0.00003 -0.00001 0.00004 -0.00003 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00006 -0.00003 0.00015 0.00011 0.00015 0.00000 -0.00015 -0.00001 0.00010 0.00008 -0.00008 0.00021 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00017 0.00002 0.00009 0.00001 0.00002 0.00002 0.00006 -0.00013 0.00008 0.00004 0.00006 0.00005 -0.00011 -0.00003 -0.00006 0.00009 0.00003 -0.00021 0.00016 -0.00024 0.00021 0.00003 -0.00004 -0.00006 0.00010 0.00001 -0.00006 0.00005 -0.00003 0.00008 -0.00005 -0.00005 -0.00006 0.00011 0.00000 0.00008 -0.00007 0.00001 0.00005 -0.00005 0.00031 -0.00003 -0.00030 0.00073 0.00094 -0.00113 -0.00114 -0.00097 -0.00098 -0.00007 -0.00019 0.00014 0.00003 0.00001 0.00014 -0.00023 -0.00010 -0.00012 -0.00010 0.00011 0.00014 0.00011 -0.00001 0.00022 0.00010 -0.00007 -0.00012 -0.00018 -0.00024 0.00002 -0.00006 -0.00013 -0.00022 0.00179 0.00198 0.00193 0.00211 0.00021 0.00020 0.00022 0.00021 -0.00008 0.00013 0.00004 0.00025 0.00018 0.00030 0.00023 0.00036 0.00001 -0.00020 0.00010 -0.00011 -0.00025 -0.00038 -0.00025 -0.00037 -0.00015 -0.00009 0.00012 0.00017 -0.00015 -0.00010 0.00014 0.00001 0.00008 0.00002 -0.00002 0.00031 0.00011 0.00035 0.00012 0.00001 0.00018 0.00002 0.00002 0.00004 -0.00002 0.00000 0.00001 -0.00001 -0.00010 -0.00010 -0.00009 0.00023 0.00008 0.00019 -0.00027 -0.00003 0.00003 0.00000 -0.00007 0.00055 -0.00041 0.00007 0.00023 -0.00036 0.00003 0.00014 -0.00017 -0.00006 0.00017 -0.00011 0.00001 -0.00003 0.00003 0.00023 -0.00022 -0.00001 0.00000 -0.00013 0.00013 -0.00004 -0.00018 0.00019 -0.00012 -0.00021 0.00027 -0.00084 -0.00009 -0.00286 -0.00232 -0.00348 -0.00294 -0.00013 -0.00047 0.00039 0.00005 -0.00020 -0.00062 -0.00078 -0.00119 0.00045 -0.00009 0.00102 0.00048 0.00029 0.00026 0.00063 0.00059 -0.00018 -0.00020 -0.00052 -0.00054 0.00037 0.00011 0.00085 0.00059 0.00106 0.00187 0.00063 0.00144 -0.00030 -0.00045 0.00020 0.00005 -0.00014 -0.00032 -0.00010 -0.00029 0.00028 -0.00021 0.00030 -0.00019 -0.00019 -0.00001 0.00007 0.00026 -0.00029 0.00021 -0.00014 0.00036 -0.00015 -0.00003 0.00009 0.00033 -0.00004 0.00004 0.00014 -0.00015 0.00006 0.00012 0.00005 0.00023 0.00031 0.00034 0.00012 0.00002 0.00020 0.00004 0.00020 0.00006 0.00006 0.00001 0.00003 0.00001 -0.00005 -0.00022 -0.00001 0.00027 0.00014 0.00024 -0.00039 -0.00006 -0.00003 0.00009 -0.00004 0.00034 -0.00025 -0.00016 0.00044 -0.00033 -0.00001 0.00007 -0.00007 -0.00004 0.00011 -0.00007 -0.00001 0.00004 -0.00002 0.00019 -0.00028 0.00010 0.00000 -0.00005 0.00006 -0.00003 -0.00013 0.00014 0.00019 -0.00024 -0.00003 -0.00011 0.00086 -0.00399 -0.00347 -0.00445 -0.00393 -0.00020 -0.00065 0.00053 0.00008 -0.00019 -0.00048 -0.00101 -0.00130 0.00032 -0.00019 0.00113 0.00062 0.00040 0.00025 0.00085 0.00070 -0.00025 -0.00032 -0.00071 -0.00077 0.00039 0.00004 0.00072 0.00037 0.00285 0.00385 0.00256 0.00355 -0.00009 -0.00025 0.00042 0.00026 -0.00022 -0.00019 -0.00007 -0.00004 0.00046 0.00009 0.00053 0.00016 -0.00018 -0.00021 0.00017 0.00015 -0.00054 -0.00017 -0.00038 -0.00001 2.64337 1.88072 2.36828 2.43232 2.44302 2.81007 2.74535 2.73086 2.72419 2.71034 2.70926 2.65288 2.82398 2.64321 2.63248 2.07092 2.63539 2.07082 2.69152 2.06624 2.68731 2.06626 2.06774 2.06710 1.89471 2.16474 2.06290 2.05270 2.05490 2.02289 2.20538 2.09215 2.10100 2.09004 2.09528 2.13015 2.04636 2.13752 2.00130 2.13736 2.10880 2.06829 2.10610 2.11358 2.06741 2.10220 2.11989 2.06740 2.09514 2.09808 2.07092 2.11329 2.08572 2.10758 2.08890 2.08444 2.10980 2.08784 2.12868 1.95934 2.19123 -0.05195 -3.10323 -2.67076 0.59495 0.54846 -2.46900 -0.11385 3.02759 3.03288 -0.10887 0.14470 -2.83085 -3.00263 0.30500 -2.86656 0.14129 0.28068 -2.99466 0.00529 -3.13435 -3.13615 0.00739 0.00668 -3.13527 -3.13507 0.00617 -0.06868 3.11469 2.91467 -0.18514 -2.66227 0.57350 0.64094 -2.40646 2.94816 -0.14851 -0.06932 3.11719 0.07479 -3.11477 -3.06879 0.02483 0.07136 -3.12107 -3.06988 0.02088 -0.04364 -3.13778 3.05552 -0.03862 -0.04129 -3.13270 3.05428 -0.03713 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000227 0.000056 0.006282 0.001482 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.052576e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 3 4 5 6 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 15 16 23 16 5 5 9 7 8 9 10 11 12 16 13 14 17 15 18 14 19 15 20 21 22 1.3989 0.9953 1.2532 1.287 1.2928 1.487 1.4527 1.4452 1.4415 1.4342 1.4336 1.4037 1.4942 1.3985 1.393 1.0959 1.3945 1.0958 1.4242 1.0934 1.422 1.0934 1.0942 1.0939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 16 3 3 4 7 7 8 6 6 10 6 6 12 5 5 6 7 7 14 7 7 15 8 8 14 9 9 15 10 10 12 11 11 13 1 1 2 1 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 15 15 15 16 16 16 23 4 9 9 8 9 9 10 11 11 12 16 16 6 13 13 14 17 17 15 18 18 14 19 19 15 20 20 12 21 21 13 22 22 2 8 8 108.5617 124.0435 118.1962 117.5955 117.7293 115.8891 126.3811 119.8749 120.3799 119.7452 120.0534 122.0296 117.2623 122.4803 114.6409 122.4806 120.8254 118.5 120.6745 121.1019 118.4473 120.4508 121.4617 118.4507 120.0435 120.2003 118.6713 121.0768 119.5029 120.7582 119.682 119.4313 120.8899 119.6161 121.9534 112.276 125.5497 -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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0001 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 D51 D52 D53 23 23 3 3 4 4 8 8 9 9 7 7 9 9 7 7 8 8 6 6 11 11 6 6 10 10 6 6 16 16 6 6 12 12 5 5 6 6 7 7 17 17 7 7 18 18 8 8 19 19 9 9 20 1 1 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 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 16 16 9 9 9 9 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 2 8 6 13 6 13 10 11 10 11 12 16 12 16 5 13 5 13 14 17 14 17 15 18 15 18 14 19 14 19 1 2 1 2 15 20 15 20 12 21 12 21 13 22 13 22 10 21 10 21 11 22 11 -2.9702 -177.8508 -152.7948 34.2869 31.6799 -141.2384 -6.5117 173.5054 173.7405 -6.2424 8.3015 -162.1683 -171.9804 17.5498 -164.2604 8.1059 16.0169 -171.6168 0.2803 -179.5995 -179.7367 0.3835 0.3971 -179.6189 -179.5859 0.3981 -3.9576 178.4562 166.9571 -10.6291 -152.7005 32.6389 36.577 -138.0836 168.9224 -8.4947 -3.9958 178.587 4.2979 -178.4522 -175.8249 1.425 4.0619 -178.8293 -175.9218 1.187 -2.4898 -179.7697 175.0585 -2.2213 -2.3349 -179.4809 175.0191 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1219999999999 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5.420551 3.431064 4.648310 2.169636 6.201920 2.180848 5.890949 1.093857 6.363057 4.772820 2.511497 7.277108 2.527287 6.810235 0.000000 0.995250 2.382510 5.171298 3.667124 4.391650 4.477659 5.726178 3.258426 4.920618 5.983337 6.969211 3.734900 6.301085 5.158882 7.213578 1.958005 7.059708 7.891075 3.304751 6.813414 5.767737 8.271272 0.000000 0.6755393 0.6316281 0.3515928 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= 172 172 172 172 172 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 6105 NPrTT= 32235 LenC2= 5670 LenP2D= 19662. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 4.04D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 172 172 172 172 172 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -777.542011757007 -776.975491314739 0.566520442268 -775.964652256786 1.010839057953 -777.735460703246 -1.770808446460 -777.857785724470 -0.122325021225 -777.774121705499 0.083664018972 -777.922299246925 -0.148177541427 -777.958346794776 -0.036047547851 -777.959134243158 -0.000787448382 -777.959343051156 -0.000208807998 -777.959349561993 -0.000006510837 -777.959382119437 -0.000032557444 -777.959380767054 0.000001352383 -777.959382259612 -0.000001492557 -777.959382438932 -0.000000179320 -777.959382510839 -0.000000071907 -777.959382521933 -0.000000011094 -777.959382523287 -0.000000001354 -777.959382523341 -0.000000000054 -777.959382523339 0.000000000002 -777.959382523364 -0.000000000025 -777.959382523 21 7.756939008369e+02 -3.972933232031e+03 1.342417505376e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699037. IVT= 111512 IEndB= 111512 NGot= 939524096 MDV= 823504660 LenX= 823504660 LenY= 823473943 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.90080582e+00 3.41288529e-01 5.61961883e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.004158652 0.006360290 0.028212775 0.017675995 0.006711100 -0.026656490 0.015103772 -0.007981008 -0.048306983 0.017578011 -0.005885485 0.050185538 0.004361455 0.005862984 -0.003067520 0.021327804 0.003758073 -0.000382039 -0.009469323 -0.002233163 -0.000438412 -0.008252805 0.029381353 0.002865057 -0.034776804 -0.030042945 0.000978576 -0.007141598 0.021953488 0.000062733 -0.010005698 -0.020197220 0.000302067 0.013483920 -0.000070288 -0.000342308 0.019595187 -0.004036217 -0.000181079 -0.025321236 -0.001016271 -0.000478009 -0.023605531 0.004988644 0.000198557 0.006005643 -0.007126282 -0.001969655 -0.005196044 -0.002711557 0.000119871 -0.004975869 0.002942062 -0.000046753 0.004945090 0.002408457 0.000177770 0.005300888 -0.002664779 -0.000058116 -0.002718508 0.005069136 -0.000003223 -0.002401781 -0.004875215 0.000032616 0.012646087 -0.000595157 -0.001204975 0.050185538 0.014438754 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -777.991895193373 -777.992043961013 -0.000148767640 -777.992033654521 0.000010306492 -777.992046709550 -0.000013055029 -777.992046709080 0.000000000470 -777.992046967174 -0.000000258093 -777.992046976188 -0.000000009014 -777.992046982152 -0.000000005964 -777.992046982489 -0.000000000337 -777.992046982528 -0.000000000039 -777.992046982545 -0.000000000017 -777.992046983 11 7.745043448627e+02 -3.923980379516e+03 1.318912322712e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699037. IVT= 111512 IEndB= 111512 NGot= 939524096 MDV= 823504660 LenX= 823504660 LenY= 823473943 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 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 -18.815741 -18.800099 -18.799395 -18.770812 -14.210224 -10.047416 -9.983633 -9.963963 -9.953837 -9.953100 -9.945840 -9.943616 -9.940727 -9.940395 -9.939280 -9.936691 -1.109544 -1.022893 -0.954139 -0.941567 -0.837247 -0.790176 -0.757176 -0.715641 -0.709485 -0.648845 -0.622132 -0.591380 -0.577673 -0.537383 -0.499715 -0.496107 -0.484636 -0.464693 -0.463865 -0.443333 -0.439616 -0.428668 -0.413878 -0.408480 -0.398289 -0.387669 -0.376763 -0.364631 -0.354351 -0.340494 -0.331512 -0.322587 -0.291810 -0.280583 -0.263844 -0.259650 -0.253428 -0.240139 -0.237339 -0.229084 -0.136765 -0.110676 -0.075501 -0.056759 -0.017584 0.017209 0.037788 0.053772 0.084164 0.092679 0.103111 0.107182 0.122031 0.122942 0.136556 0.147984 0.161056 0.173617 0.185907 0.194568 0.204570 0.208499 0.222469 0.227491 0.237575 0.244654 0.259220 0.263304 0.270333 0.290807 0.298147 0.312866 0.320350 0.327700 0.332966 0.340314 0.344897 0.349394 0.352870 0.361326 0.369034 0.374169 0.383724 0.389620 0.397979 0.404560 0.409878 0.428992 0.443298 0.453852 0.468500 0.479603 0.490321 0.504062 0.521817 0.543358 0.551663 0.573987 0.583366 0.587031 0.595032 0.602231 0.614919 0.625849 0.630509 0.651183 0.668779 0.694577 0.720799 0.741227 0.751382 0.768849 0.772291 0.800503 0.817443 0.841834 0.871593 0.884192 0.900510 0.913491 0.922701 0.938188 0.952543 0.976242 0.986055 0.992678 1.020701 1.069036 1.115030 1.124709 1.163544 1.174477 1.200477 1.232649 1.269524 1.324830 1.420564 1.438554 1.574360 1.651471 1.697600 1.759789 22.217572 22.454319 22.481507 22.548703 22.571003 22.584337 22.637833 22.659060 22.696972 22.736187 22.757016 31.330816 41.450369 41.473531 41.530252 41.563643 29.115930 29.116647 29.116489 29.116680 22.047154 15.956344 15.953470 15.953397 15.953407 15.953199 15.953778 15.953983 15.955183 15.954011 15.954149 15.955144 2.496579 2.506445 2.817138 2.854764 1.536762 1.587781 1.712387 1.764698 1.661927 1.904554 1.713182 1.540137 1.671455 1.895646 1.515823 2.023800 1.429794 1.633145 1.707260 2.136804 1.611367 1.612616 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2.914778 2.690460 3.590699 3.180735 2.924002 4.842972 5.006075 5.196394 5.349842 57.412214 57.405415 57.401969 57.401734 57.404050 57.409490 57.402748 57.401917 57.400404 57.390919 57.377428 80.067403 105.855168 105.848361 105.840503 105.839595 7.745043448627D+02 PT4281.200S 2017-06-10T13:03:53.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O N C C C C C C C C C C C H H H H H H H -0.372832 -0.186876 -0.137330 -0.157147 -0.056892 -0.013527 0.473359 0.331120 0.317652 -0.438148 -0.445587 -0.368227 -0.352751 -0.238336 -0.232596 -0.026888 0.251197 0.251784 0.256751 0.260586 0.245415 0.247212 0.392061 0.00000 -10.04742 -9.98363 -9.96396 -9.95384 -9.95310 -9.94584 -9.94362 -9.94073 -9.94040 -9.93928 -9.93669 -1.10954 -1.02289 -0.95414 -0.94157 -0.83725 -0.79018 -0.75718 -0.71564 -0.70948 -0.64884 -0.62213 -0.59138 -0.57767 -0.53738 -0.49971 -0.49611 -0.48464 -0.46469 -0.46387 -0.44333 -0.43962 -0.42867 -0.41388 -0.40848 -0.39829 -0.38767 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13236 0.85937 0.95324 0.89447 1.04601 1.17267 1.22782 0.26646 0.40925 0.45886 1.13254 0.85913 0.97623 0.86713 1.22718 1.10579 1.03948 0.37619 0.34465 0.30283 1.13277 0.85881 0.99244 0.93198 1.22094 0.94482 1.11883 0.37908 0.25035 0.35670 1.13276 0.85881 0.99047 0.94096 1.24679 1.08958 0.94880 0.39748 0.32330 0.27332 1.15967 0.83049 0.89406 0.65068 0.99636 0.95347 0.95514 0.19181 0.15976 0.18769 1.17432 0.81372 0.74945 0.50357 0.91482 0.90588 0.78688 -0.13808 -0.07014 0.19975 1.17435 0.81382 0.75556 0.45614 0.90529 0.92592 0.77643 -0.35566 -0.07101 0.20678 1.17431 0.81386 0.75449 0.43522 0.88745 0.92130 0.80545 -0.07441 -0.13632 0.20477 1.17436 0.81380 0.76304 0.39552 0.78106 0.94527 0.84552 -0.03361 -0.13570 0.18500 1.17440 0.81398 0.75596 0.56578 0.94559 0.91445 0.74748 0.18354 0.09469 0.23345 1.17440 0.81397 0.75661 0.56885 0.94458 0.91782 0.74234 0.17218 0.11511 0.22849 1.17441 0.81398 0.75737 0.57660 0.93085 0.94317 0.72812 0.07180 0.14053 0.21811 1.17439 0.81399 0.75700 0.57633 0.92485 0.94804 0.73793 0.09075 0.14163 0.20897 1.17439 0.81412 0.75480 0.53105 0.91635 0.94089 0.75570 -0.00297 0.11297 0.23454 1.17439 0.81413 0.75398 0.53816 0.91344 0.93981 0.76181 0.01951 0.07960 0.23478 1.17463 0.81381 0.80382 0.26932 0.89921 0.76334 0.77680 0.15000 0.13751 0.12395 0.51459 0.23617 0.51446 0.23553 0.51096 0.21247 0.50690 0.21132 0.51431 0.24290 0.51372 0.24080 0.47115 0.14040 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 O O O O N C C C C C C C C C C C H H H H H H H -0.420515 -0.231151 -0.186705 -0.202273 0.020869 0.159830 0.412379 0.213876 0.265738 -0.429324 -0.434354 -0.354941 -0.373887 -0.231850 -0.229603 0.087613 0.249233 0.250007 0.276569 0.281783 0.242786 0.245473 0.388449 0.00000 -2.24569495e+00 8.76463961e-01 -6.51952048e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.7080 2.2277 -0.1657 6.1296 -82.0963 -78.9141 -98.6997 11.2421 0.9797 0.6297 4.4738 7.6559 -12.1297 11.2421 0.9797 0.6297 -23.7088 24.1913 -19.5639 -21.6380 42.9891 -5.8837 -1.6110 0.8622 -7.7729 -6.1214 -1635.1796 -1654.0523 -235.2770 132.4066 -14.7783 56.6622 -39.4181 -45.6613 -61.3331 -545.9691 -398.6642 -359.2995 1.4167 -16.1444 -8.4435 0 -777.992047 7.332E-9 9.18E-5 3.3261376,5.692001,-9.0181386,8.358261,0.7283531,0.4681524 C01 [X(C11H7N1O4)] -2.2456949 0.876464 -0.0651952 @ 0.000016326 0.000030592 -0.000009088 0.000094499 -0.000044138 -0.000125041 0.000081440 -0.000170128 -0.000076242 -0.000009358 -0.000021265 -0.000095342 -0.000018618 0.000255301 0.000218155 -0.000069951 0.000017346 0.000120576 -0.000063589 -0.000017418 0.000016894 0.000095656 -0.000251134 -0.000096993 0.000292373 0.000107856 -0.000050610 -0.000065625 -0.000052170 -0.000030393 -0.000081008 0.000102193 -0.000004053 -0.000050424 0.000162644 -0.000004659 -0.000185357 -0.000078451 -0.000030244 -0.000006106 0.000098939 0.000035490 0.000042796 -0.000160468 -0.000067572 0.000020369 0.000005480 0.000194236 -0.000014661 0.000019347 0.000012868 -0.000017901 -0.000026932 0.000003196 0.000013618 0.000014784 -0.000005624 0.000028745 -0.000000097 -0.000007476 -0.000036109 0.000003748 -0.000012011 -0.000029603 0.000006276 0.000004890 -0.000037512 -0.000002306 0.000009041 210.1219999999999 AuxInfo=1/0/N:14,15,10,11,12,13,7,8,9,6,16,5,1,2,3,4/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1,16.1/rA:23OO1O1O1NC3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s3s4;;s6;s6;s5s6;s7;s7;s8;s9;s10s12;s11s13;s1s2s8;s10;s11;s12;s13;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000075184 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C11H7NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.1219999999999 0 1 AuxInfo=1/0/N:14,15,10,11,12,13,7,8,9,6,16,5,1,2,3,4/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1,16.1/rA:23OO1O1O1NC3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s3s4;;s6;s6;s5s6;s7;s7;s8;s9;s10s12;s11s13;s1s2s8;s10;s11;s12;s13;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31971.inp" -scrdir="/scratch/" chk=000075184-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 000075184 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000272 0.000096 0.005669 0.001727 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.222087e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1052.5716412932 174 412 174 56 56 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 23 23 23 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 0 210.1219999999999 AuxInfo=1/0/N:14,15,10,11,12,13,7,8,9,6,16,5,1,2,3,4/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1,16.1/rA:23OO1O1O1NC3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s3s4;;s6;s6;s5s6;s7;s7;s8;s9;s10s12;s11s13;s1s2s8;s10;s11;s12;s13;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.320117 0.000000 5.031969 3.388645 0.000000 3.345893 2.812592 2.278259 0.000000 4.062327 2.787616 1.286955 1.292811 0.000000 3.712808 3.061493 3.667564 2.932525 2.567387 0.000000 4.877981 4.397927 4.831981 4.270102 3.833979 1.452703 0.000000 2.402972 2.445533 4.280716 2.991584 3.116863 1.445187 2.480446 0.000000 4.355977 3.146439 2.382402 2.379822 1.487000 1.441546 2.452984 2.576443 0.000000 5.052220 5.090029 6.126261 5.235771 5.036670 2.498557 1.434183 2.843352 3.775609 0.000000 6.176697 5.371163 5.020833 4.980956 4.276336 2.504442 1.433648 3.799149 2.811194 2.480421 0.000000 2.784585 3.564135 5.678224 4.238038 4.490395 2.467978 2.830792 1.403722 3.825602 2.433663 4.263653 0.000000 5.750809 4.383299 2.773529 3.510465 2.429244 2.489840 2.835176 3.842255 1.398547 4.268491 2.432193 4.955300 0.000000 4.205186 4.776544 6.477879 5.217362 5.298163 2.872293 2.458604 2.466896 4.305585 1.392988 3.759483 1.424187 5.137648 0.000000 6.542343 5.362421 4.193374 4.699826 3.751203 2.889280 2.462793 4.327924 2.445181 3.763134 1.394483 5.136408 1.422030 4.920537 0.000000 1.398887 1.253195 3.963971 2.674635 2.997648 2.571341 3.853367 1.494221 3.116572 4.312186 5.044632 2.474810 4.484822 3.794897 5.298522 0.000000 6.123693 6.145454 7.011001 6.239029 5.974300 3.482322 2.181213 3.938344 4.631247 1.095871 2.683219 3.434502 4.875142 2.167696 4.074622 5.401664 0.000000 7.056819 6.371341 6.094638 6.034701 5.366648 3.485921 2.180103 4.657257 3.906141 2.682047 1.095811 4.871659 3.431525 4.071596 2.166623 5.986508 2.417228 0.000000 2.416843 3.780040 6.319195 4.715410 5.155319 3.450636 3.923450 2.151339 4.716088 3.422696 5.355719 1.093374 5.933085 2.187005 6.204411 2.643035 4.338025 5.945255 0.000000 6.380195 4.837604 2.417006 3.750077 2.578715 3.465102 3.927576 4.718652 2.149147 5.360339 3.428695 5.925115 1.093411 6.201811 2.196114 5.129049 5.951547 4.344861 6.853715 0.000000 4.831256 5.676566 7.556782 6.203991 6.364906 3.966048 3.455234 3.449132 5.398302 2.167175 4.645569 2.183776 6.203303 1.094186 5.891408 4.649631 2.511752 4.770791 2.513692 7.275121 0.000000 7.622382 6.349328 4.834817 5.613647 4.602935 3.982856 3.458900 5.420550 3.431064 4.648310 2.169636 6.201920 2.180848 5.890949 1.093856 6.363056 4.772819 2.511497 7.277107 2.527287 6.810234 0.000000 0.995250 2.382510 5.171297 3.667124 4.391649 4.477659 5.726178 3.258426 4.920617 5.983337 6.969211 3.734899 6.301085 5.158882 7.213578 1.958004 7.059707 7.891074 3.304750 6.813413 5.767737 8.271271 0.000000 C11H7NO4 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 0 210.1219999999999 AuxInfo=1/0/N:14,15,10,11,12,13,7,8,9,6,16,5,1,2,3,4/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1,16.1/rA:23OO1O1O1NC3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s3s4;;s6;s6;s5s6;s7;s7;s8;s9;s10s12;s11s13;s1s2s8;s10;s11;s12;s13;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.6755392 0.6316281 0.3515928 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= 6105 NPrTT= 32235 LenC2= 5670 LenP2D= 19662. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 4.04D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 172 172 172 172 172 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -777.588616887812 -777.621890219057 -0.033273331245 -776.104766255621 1.517123963436 -777.710939492943 -1.606173237322 -777.839769312552 -0.128829819609 -777.711754101290 0.128015211262 -777.929881840294 -0.218127739004 -777.988116779741 -0.058234939447 -777.991083310631 -0.002966530890 -777.991935045410 -0.000851734779 -777.991957503028 -0.000022457618 -777.991976967048 -0.000019464020 -777.991982641608 -0.000005674560 -777.991990063970 -0.000007422362 -777.991991788992 -0.000001725022 -777.992029019617 -0.000037230625 -777.992029170125 -0.000000150508 -777.992029123468 0.000000046657 -777.992029181068 -0.000000057600 -777.992029213613 -0.000000032545 -777.992029214980 -0.000000001367 -777.992029215046 -0.000000000066 -777.992029215093 -0.000000000047 -777.992029215098 -0.000000000005 -777.992029215 24 7.745043479350e+02 -3.923980153202e+03 1.318912134759e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699321. IVT= 111796 IEndB= 111796 NGot= 939524096 MDV= 823504376 LenX= 823504376 LenY= 823473659 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= 15225 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118594561. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 9.18D-15 1.39D-09 XBig12= 6.40D+02 1.26D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 9.18D-15 1.39D-09 XBig12= 3.39D+02 4.53D+00. 69 vectors produced by pass 2 Test12= 9.18D-15 1.39D-09 XBig12= 1.25D+00 1.07D-01. 69 vectors produced by pass 3 Test12= 9.18D-15 1.39D-09 XBig12= 1.44D-03 4.44D-03. 62 vectors produced by pass 4 Test12= 9.18D-15 1.39D-09 XBig12= 5.35D-07 7.30D-05. 17 vectors produced by pass 5 Test12= 9.18D-15 1.39D-09 XBig12= 5.15D-11 7.57D-07. 3 vectors produced by pass 6 Test12= 9.18D-15 1.39D-09 XBig12= 6.57D-15 6.71D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 358 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 177.860 -2.961 186.965 4.524 -13.330 66.108 387.932 -10.623 457.602 25.682 -75.974 139.884 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1265.600S 2017-06-10T13:09:20.000+02:00 -18.81574 -18.80009 -18.79940 -18.77081 -14.21022 -10.04742 -9.98363 -9.96397 -9.95384 -9.95311 -9.94584 -9.94362 -9.94073 -9.94040 -9.93929 -9.93670 -1.10954 -1.02289 -0.95414 -0.94157 -0.83724 -0.79017 -0.75718 -0.71564 -0.70949 -0.64885 -0.62213 -0.59138 -0.57767 -0.53738 -0.49972 -0.49611 -0.48464 -0.46469 -0.46387 -0.44333 -0.43962 -0.42867 -0.41388 -0.40848 -0.39829 -0.38767 -0.37677 -0.36463 -0.35435 -0.34050 -0.33151 -0.32259 -0.29181 -0.28058 -0.26384 -0.25965 -0.25343 -0.24014 -0.23734 -0.22909 -0.13677 -0.11068 -0.07550 -0.05676 -0.01759 0.01721 0.03779 0.05378 0.08416 0.09267 0.10311 0.10717 0.12203 0.12294 0.13655 0.14798 0.16106 0.17361 0.18590 0.19457 0.20456 0.20850 0.22246 0.22748 0.23757 0.24461 0.25918 0.26329 0.27030 0.29080 0.29816 0.31284 0.32035 0.32767 0.33296 0.34031 0.34488 0.34938 0.35287 0.36132 0.36902 0.37416 0.38373 0.38962 0.39795 0.40453 0.40986 0.42901 0.44327 0.45385 0.46850 0.47959 0.49031 0.50406 0.52185 0.54335 0.55168 0.57400 0.58334 0.58703 0.59504 0.60223 0.61491 0.62585 0.63052 0.65119 0.66877 0.69460 0.72079 0.74122 0.75137 0.76885 0.77227 0.80049 0.81747 0.84183 0.87158 0.88421 0.90052 0.91350 0.92270 0.93817 0.95251 0.97623 0.98604 0.99270 1.02071 1.06901 1.11503 1.12473 1.16354 1.17442 1.20044 1.23262 1.26951 1.32481 1.42054 1.43852 1.57436 1.65144 1.69761 1.75980 22.21757 22.45432 22.48150 22.54870 22.57100 22.58433 22.63783 22.65905 22.69697 22.73618 22.75701 31.33081 41.45037 41.47353 41.53025 41.56364 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 O O O O N C C C C C C C C C C C H H H H H H H -0.420486 -0.231139 -0.186736 -0.202265 0.020878 0.159529 0.412560 0.213927 0.265759 -0.429350 -0.434385 -0.354855 -0.373950 -0.231788 -0.229608 0.087556 0.249252 0.250024 0.276560 0.281827 0.242769 0.245474 0.388448 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 O O O O N C C C C C C C C C C C -0.032037 -0.231139 -0.186736 -0.202265 0.020878 0.159529 0.412560 0.213927 0.265759 -0.180098 -0.184361 -0.078295 -0.092123 0.010981 0.015866 0.087556 0.00000 1.90867901e+00 1.47404512e+00 9.43221842e-03 1.77859677e+02 -2.96073898e+00 1.86965000e+02 4.52440411e+00 -1.33300749e+01 6.61084972e+01 -13.2955 -6.1361 -2.5893 -0.0003 0.0003 0.0005 52.6177 62.7941 99.7830 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 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 52.6108 62.7933 99.7826 139.3273 166.0103 188.7706 218.8757 223.0675 302.3949 330.1632 370.7055 430.0093 440.0515 466.5142 479.4590 526.9691 564.3602 572.9724 599.8409 614.2062 636.5860 692.7272 698.9107 719.6313 767.7658 781.6345 785.2899 790.2879 847.4424 911.5467 932.6407 951.2128 984.6354 991.3223 999.9925 1062.9164 1088.5345 1099.7845 1163.9550 1173.0524 1201.1089 1212.3826 1221.2484 1241.6912 1322.2042 1372.1767 1378.4504 1400.4981 1403.6070 1432.6076 1450.8674 1515.7789 1576.6827 1592.6466 1621.6755 1640.7588 3135.9846 3139.1869 3160.5310 3164.5961 3180.1865 3183.2269 3523.0757 7.0085 12.6483 11.2104 5.3279 5.5596 12.9297 4.5238 6.0632 7.6736 6.9291 6.6991 5.2123 5.9330 3.4544 5.1310 5.6914 3.5942 2.6108 3.7951 2.7036 3.0161 5.3645 6.2547 5.3738 2.4253 6.9273 3.1558 1.7419 2.0166 6.6495 1.3745 1.4573 3.9660 1.5973 1.3977 2.9037 2.2493 1.9370 1.5044 1.3108 1.6606 2.6815 2.6069 1.8794 2.1719 6.1444 3.4190 4.2552 5.1475 2.5320 2.5743 4.7054 7.2708 5.5374 7.5933 8.4170 1.0885 1.0884 1.0935 1.0930 1.0971 1.0972 1.0641 0.0114 0.0294 0.0658 0.0609 0.0903 0.2715 0.1277 0.1778 0.4134 0.4450 0.5424 0.5679 0.6769 0.4430 0.6950 0.9312 0.6745 0.5050 0.8045 0.6009 0.7201 1.5167 1.8001 1.6396 0.8423 2.4936 1.1466 0.6410 0.8533 3.2553 0.7044 0.7769 2.2654 0.9248 0.8235 1.9329 1.5703 1.3804 1.2008 1.0627 1.4115 2.3223 2.2908 1.7072 2.2371 6.8164 3.8276 4.9174 5.9750 3.0617 3.1927 6.3697 10.6492 8.2755 11.7655 13.3504 6.3069 6.3193 6.4359 6.4493 6.5374 6.5502 7.7816 2.6281 0.5776 2.9185 0.0283 4.3363 0.6550 0.5425 4.6342 2.2860 0.4986 6.0546 0.7654 4.4603 2.0576 3.8688 1.8616 12.3738 24.7224 47.4383 86.3664 21.2322 5.8179 8.2082 42.3932 54.6798 10.1644 0.1323 0.7998 72.2705 22.3918 2.6525 0.7122 70.6233 6.8366 2.6350 124.0869 23.4859 138.5477 4.4328 17.6459 16.0293 105.8928 81.8769 8.6012 76.2892 121.5090 16.3015 3.5788 7.4930 3.5351 4.2882 36.4579 15.3643 16.8570 41.3822 145.3307 1.0744 4.3178 13.6053 12.7684 6.0917 4.5544 51.5181 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.03 0.16 0.37 0.08 -0.15 -0.05 -0.02 -0.02 -0.16 0.10 0.02 -0.15 0.02 0.00 -0.10 -0.01 0.00 -0.01 -0.02 0.00 -0.01 -0.02 0.00 -0.04 -0.01 0.00 0.03 -0.02 -0.01 -0.13 -0.02 0.00 0.12 -0.02 -0.01 -0.14 -0.03 0.01 0.15 -0.02 -0.02 -0.22 -0.03 0.01 0.22 0.02 0.00 0.08 -0.02 -0.01 -0.14 -0.02 0.00 0.14 -0.02 -0.01 -0.16 -0.02 0.01 0.18 -0.02 -0.03 -0.32 -0.04 0.02 0.33 0.01 0.15 0.46 0.03 0.22 0.15 -0.11 -0.22 -0.33 -0.15 0.19 0.49 0.19 -0.26 -0.26 0.00 -0.02 0.08 0.00 0.00 -0.01 0.00 0.01 -0.02 0.00 0.00 0.02 0.01 0.00 -0.01 0.00 0.01 0.06 0.01 0.01 -0.12 0.00 0.01 0.10 0.02 0.01 -0.08 0.00 0.02 0.14 0.03 0.01 -0.16 -0.03 0.00 -0.07 0.00 0.01 0.06 0.01 0.02 -0.15 0.00 0.01 0.14 0.03 0.00 -0.06 0.00 0.03 0.21 0.04 0.01 -0.23 0.01 0.20 0.09 0.06 0.41 0.06 -0.25 0.08 -0.20 0.32 -0.30 -0.12 -0.16 -0.17 0.26 0.05 -0.17 0.06 -0.04 -0.02 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