Gaussian 09 GINC-KIMIK2132 CBGUSER 000080774 EM64L-G09RevD.01 11-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 240.14969999999988 0 1 AuxInfo=1/0/N:16,12,15,13,11,14,10,9,8,6,7,3,4,5,2,1/E:(10,11)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1,13.1,14.1/rA:24SOOO1O1O1O1NNC3C3C3C3C3C3CHHHHHHHH/rB:;s1;s1;s1;;;s6s7;;s1;s8s10;s10;s9s12;s2s13;s11s14;s2;s12;s15;s9;s9;s3;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31453.inp" -scrdir="/scratch/" chk=000080774.chk nprocshared=8 mem=31GB #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 000080774 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 6 7 8 9 9 9 10 10 11 12 12 13 14 15 16 16 16 3 4 5 10 14 16 21 8 8 11 13 19 20 11 12 15 13 17 14 15 18 22 23 24 1.6334 1.4538 1.4528 1.7522 1.363 1.426 0.9861 1.2535 1.2536 1.4226 1.4119 1.0113 1.0113 1.3948 1.3948 1.3949 1.3949 1.0868 1.3948 1.3949 1.0876 1.0946 1.0935 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 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 3 3 3 4 4 5 14 1 6 6 7 13 13 19 1 1 11 8 8 10 10 10 13 9 9 12 2 2 13 11 11 14 2 2 2 22 22 23 1 1 1 1 1 1 2 3 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 4 5 10 5 10 10 16 21 7 11 11 19 20 20 11 12 12 10 15 15 13 17 17 12 14 14 13 15 15 14 18 18 22 23 24 23 24 24 107.1283 108.2609 105.0171 120.9086 107.756 106.7174 116.9951 115.4142 122.2355 118.8795 118.885 119.8921 120.1208 119.9758 121.613 118.3891 119.9979 121.3344 118.6642 120.0014 120.0047 121.2357 118.7594 119.4121 120.5873 120.0006 120.8886 119.1156 119.9958 119.9996 121.8948 118.1056 110.397 108.2436 110.8875 108.6216 110.0126 108.6116 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 10 3 3 4 4 5 5 16 16 14 14 14 6 6 7 7 19 19 20 20 1 1 12 12 1 1 11 11 8 8 10 10 10 10 17 17 9 9 12 12 2 2 13 13 1 1 1 1 1 1 1 1 1 2 2 2 2 2 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 3 3 3 10 10 10 10 10 10 14 14 16 16 16 11 11 11 11 13 13 13 13 11 11 11 11 12 12 12 12 15 15 15 15 13 13 13 13 14 14 14 14 15 15 15 15 21 21 21 11 12 11 12 11 12 13 15 22 23 24 10 15 10 15 12 14 12 14 8 15 8 15 13 17 13 17 14 18 14 18 9 14 9 14 2 15 2 15 11 18 11 18 -52.8159 175.294 61.5824 69.9823 -109.9946 -176.0588 3.9643 -44.8091 135.214 -90.0119 90.0078 -63.3218 177.9095 58.8662 -179.9632 0.0063 0.0085 179.978 178.9682 -1.0367 0.1934 -179.8115 -0.0221 -179.9911 179.9545 -0.0146 179.9916 0.1422 0.0143 -179.8351 -179.9696 -0.0406 0.0002 179.9293 179.9954 0.0002 -0.1515 179.8534 0.0103 179.9904 -179.9946 -0.0146 179.9948 0.0631 0.0143 -179.9174 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 118 144 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 24 24 24 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= 6786 NPrTT= 34812 LenC2= 6101 LenP2D= 20263. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 2.05D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00602 0.01040 0.01271 0.01532 0.01581 0.01646 0.01728 0.01862 0.01982 0.02048 0.02159 0.02176 0.02187 0.02246 0.02559 0.05058 0.09231 0.09356 0.10120 0.10298 0.10667 0.11036 0.14929 0.15744 0.15800 0.15856 0.16008 0.16195 0.16235 0.16713 0.17980 0.18730 0.20094 0.22548 0.23988 0.24262 0.24802 0.25083 0.25186 0.27208 0.28951 0.29661 0.33776 0.34317 0.34405 0.34920 0.35165 0.37177 0.40070 0.41422 0.42329 0.43577 0.45288 0.45687 0.45777 0.46164 0.46390 0.46943 0.48855 0.50650 0.53596 0.57281 0.79130 0.80420 0.91566 1.01630 RFO step: Lambda=-5.76411240D-06. 1 2 3 0.00148586 0.00000237 0.00000000 0.00000123 0.00000028 0.00000028 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 A38 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 3.44360 3.04797 3.04728 3.62785 2.63802 2.77885 1.90699 2.44092 2.46156 2.75720 2.59436 1.92542 1.92164 2.67615 2.64107 2.68933 2.68344 2.07203 2.72188 2.63750 2.06480 2.08975 2.07664 2.08954 1.81696 1.95840 1.80541 2.09614 1.83829 1.92289 2.05520 1.80744 2.14081 2.06911 2.07315 2.07512 2.11853 2.08953 2.20802 1.95612 2.11473 2.17125 2.03573 2.07534 2.10344 2.07084 2.10890 2.14389 2.07495 2.06431 1.98138 2.19377 2.10800 2.10025 2.04379 2.13909 1.93186 1.83660 1.93218 1.91936 1.92173 1.92056 -3.08627 0.90382 -1.16827 1.18024 -2.06092 3.08235 -0.15880 -0.91627 2.12576 -3.12648 0.02370 -1.08875 3.12163 1.04723 2.98398 -0.20286 -0.17354 2.92281 -3.12825 0.00530 0.01349 -3.13614 -0.17017 3.01763 3.07928 -0.01611 -3.04993 0.08833 -0.00184 3.13642 -3.08385 0.04655 0.01510 -3.13769 -3.12931 0.02028 0.01569 -3.11791 -0.00543 3.12805 3.12850 -0.02121 3.13601 0.00624 0.00358 -3.12619 -0.00064 -0.00006 -0.00064 0.00094 0.00001 0.00005 0.00101 -0.00016 0.00053 -0.00026 -0.00002 0.00001 0.00002 0.00000 0.00004 -0.00005 -0.00007 0.00004 0.00000 -0.00011 -0.00004 -0.00006 -0.00005 -0.00003 0.00014 -0.00020 0.00005 0.00005 -0.00013 0.00009 0.00009 -0.00004 -0.00043 0.00009 0.00034 0.00008 -0.00001 -0.00007 0.00011 -0.00002 -0.00009 -0.00001 -0.00006 0.00007 0.00003 0.00000 -0.00003 0.00007 -0.00007 -0.00001 -0.00015 0.00013 0.00002 -0.00002 -0.00002 0.00003 0.00001 0.00004 -0.00006 0.00001 0.00000 0.00000 -0.00003 -0.00006 -0.00010 -0.00008 -0.00010 0.00005 0.00002 0.00008 0.00005 -0.00004 -0.00006 0.00005 0.00000 0.00001 0.00000 0.00000 -0.00003 -0.00003 0.00001 0.00001 0.00000 -0.00001 -0.00004 -0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 0.00002 0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00002 -0.00002 0.00000 -0.00015 -0.00002 -0.00005 0.00010 0.00000 0.00003 -0.00008 0.00001 -0.00001 -0.00005 0.00000 0.00000 -0.00001 0.00001 -0.00005 0.00010 0.00005 0.00000 0.00001 -0.00001 0.00001 0.00003 0.00002 0.00000 0.00039 -0.00008 -0.00021 -0.00024 -0.00001 0.00015 -0.00007 -0.00013 0.00009 0.00000 -0.00008 -0.00007 -0.00007 0.00015 -0.00005 -0.00012 0.00016 0.00013 0.00001 -0.00015 -0.00007 -0.00006 0.00014 -0.00002 0.00003 -0.00001 0.00002 -0.00004 0.00003 0.00004 0.00000 -0.00004 -0.00005 -0.00005 0.00002 -0.00002 0.00005 0.00005 0.00052 0.00059 0.00058 -0.00025 -0.00035 0.00009 0.00000 -0.00012 -0.00021 -0.00028 -0.00019 -0.00001 0.00007 0.00003 0.00014 0.00001 0.00009 -0.00003 0.00002 -0.00002 0.00010 0.00007 -0.00027 -0.00014 -0.00015 -0.00003 0.00015 0.00014 0.00005 0.00004 0.00007 0.00003 -0.00004 -0.00008 -0.00003 0.00001 -0.00002 0.00001 0.00004 -0.00004 0.00001 -0.00007 -0.00001 0.00004 0.00009 0.00014 -0.00221 -0.00015 -0.00084 0.00297 -0.00010 0.00012 0.00171 -0.00019 0.00061 -0.00082 -0.00008 0.00001 0.00002 0.00003 -0.00002 0.00016 0.00002 0.00012 0.00012 -0.00024 -0.00004 -0.00004 -0.00006 -0.00004 0.00160 -0.00142 0.00000 0.00001 -0.00032 0.00022 -0.00002 -0.00088 -0.00113 0.00010 0.00103 0.00024 -0.00028 0.00004 -0.00002 -0.00017 0.00009 0.00021 -0.00017 -0.00004 -0.00009 -0.00018 0.00027 0.00013 -0.00011 -0.00002 -0.00029 0.00019 0.00011 -0.00007 -0.00001 0.00007 -0.00014 0.00009 -0.00026 0.00009 0.00009 0.00014 -0.00263 -0.00288 -0.00243 0.00008 -0.00106 0.00172 0.00058 0.00164 0.00050 -0.00238 -0.00309 0.00242 0.00234 0.00225 0.00008 0.00006 -0.00031 -0.00033 0.00072 0.00041 0.00029 -0.00002 -0.00140 -0.00138 -0.00015 -0.00013 0.00074 0.00018 -0.00033 -0.00090 0.00056 0.00002 0.00055 0.00001 0.00007 0.00037 0.00065 0.00095 -0.00034 0.00034 -0.00063 0.00005 0.00025 0.00083 -0.00051 0.00006 -0.00236 -0.00017 -0.00089 0.00307 -0.00010 0.00014 0.00163 -0.00018 0.00060 -0.00087 -0.00008 0.00001 0.00001 0.00004 -0.00007 0.00025 0.00007 0.00012 0.00013 -0.00024 -0.00002 -0.00001 -0.00004 -0.00004 0.00199 -0.00150 -0.00021 -0.00023 -0.00033 0.00037 -0.00009 -0.00101 -0.00105 0.00009 0.00095 0.00016 -0.00035 0.00019 -0.00007 -0.00030 0.00026 0.00034 -0.00016 -0.00018 -0.00017 -0.00024 0.00040 0.00011 -0.00008 -0.00003 -0.00028 0.00014 0.00014 -0.00003 -0.00001 0.00003 -0.00020 0.00005 -0.00024 0.00006 0.00014 0.00019 -0.00211 -0.00229 -0.00186 -0.00018 -0.00141 0.00181 0.00058 0.00152 0.00029 -0.00266 -0.00329 0.00241 0.00241 0.00229 0.00021 0.00007 -0.00022 -0.00035 0.00073 0.00039 0.00039 0.00005 -0.00166 -0.00152 -0.00030 -0.00016 0.00089 0.00032 -0.00029 -0.00086 0.00063 0.00004 0.00051 -0.00007 0.00004 0.00038 0.00062 0.00096 -0.00030 0.00030 -0.00062 -0.00003 0.00025 0.00087 -0.00042 0.00020 3.44124 3.04780 3.04639 3.63091 2.63791 2.77899 1.90862 2.44074 2.46215 2.75632 2.59428 1.92543 1.92166 2.67619 2.64100 2.68958 2.68351 2.07215 2.72201 2.63726 2.06478 2.08974 2.07660 2.08950 1.81895 1.95690 1.80520 2.09591 1.83796 1.92325 2.05512 1.80643 2.13976 2.06921 2.07410 2.07529 2.11818 2.08972 2.20795 1.95583 2.11499 2.17158 2.03558 2.07516 2.10327 2.07060 2.10930 2.14400 2.07487 2.06428 1.98110 2.19391 2.10814 2.10022 2.04378 2.13912 1.93167 1.83665 1.93193 1.91943 1.92187 1.92075 -3.08837 0.90154 -1.17013 1.18006 -2.06233 3.08416 -0.15822 -0.91475 2.12605 -3.12914 0.02041 -1.08634 3.12404 1.04952 2.98419 -0.20279 -0.17375 2.92245 -3.12752 0.00569 0.01388 -3.13609 -0.17183 3.01610 3.07898 -0.01627 -3.04904 0.08865 -0.00212 3.13556 -3.08322 0.04660 0.01561 -3.13776 -3.12927 0.02065 0.01632 -3.11695 -0.00573 3.12835 3.12787 -0.02124 3.13626 0.00711 0.00316 -3.12600 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001006 0.000185 0.007551 0.001486 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.151061e-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 1 1 1 1 2 2 3 6 7 8 9 9 9 10 10 11 12 12 13 14 15 16 16 16 3 4 5 10 14 16 21 8 8 11 13 19 20 11 12 15 13 17 14 15 18 22 23 24 1.8223 1.6129 1.6126 1.9198 1.396 1.4705 1.0091 1.2917 1.3026 1.459 1.3729 1.0189 1.0169 1.4162 1.3976 1.4231 1.42 1.0965 1.4404 1.3957 1.0926 1.1058 1.0989 1.1057 -DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = 0.0009|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.001|-DE/DX = -0.0002|-DE/DX = 0.0005|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 3 3 3 4 4 5 14 1 6 6 7 13 13 19 1 1 11 8 8 10 10 10 13 9 9 12 2 2 13 11 11 14 2 2 2 22 22 23 1 1 1 1 1 1 2 3 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 4 5 10 5 10 10 16 21 7 11 11 19 20 20 11 12 12 10 15 15 13 17 17 12 14 14 13 15 15 14 18 18 22 23 24 23 24 24 104.1042 112.208 103.4423 120.1 105.3264 110.1733 117.7545 103.5587 122.6592 118.5515 118.7826 118.8957 121.3828 119.7215 126.5101 112.0777 121.1649 124.4033 116.639 118.9083 120.5182 118.6505 120.8311 122.8361 118.8861 118.2762 113.5249 125.6935 120.7798 120.3356 117.1006 122.5606 110.6876 105.2295 110.7056 109.9714 110.107 110.0402 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 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 4 5 10 3 3 4 4 5 5 16 16 14 14 14 6 6 7 7 19 19 20 20 1 1 12 12 1 1 11 11 8 8 10 10 10 10 17 17 9 9 12 12 2 2 13 1 1 1 1 1 1 1 1 1 2 2 2 2 2 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 3 3 3 10 10 10 10 10 10 14 14 16 16 16 11 11 11 11 13 13 13 13 11 11 11 11 12 12 12 12 15 15 15 15 13 13 13 13 14 14 14 14 15 15 15 21 21 21 11 12 11 12 11 12 13 15 22 23 24 10 15 10 15 12 14 12 14 8 15 8 15 13 17 13 17 14 18 14 18 9 14 9 14 2 15 2 15 11 18 11 -176.83 51.7853 -66.9369 67.6225 -118.082 176.6059 -9.0985 -52.4986 121.797 -179.1341 1.3577 -62.381 178.8561 60.0021 170.9694 -11.6231 -9.9429 167.4645 -179.2358 0.3038 0.773 -179.6874 -9.7499 172.8974 176.4296 -0.9231 -174.748 5.0611 -0.1052 179.7039 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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 24 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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|24 H 1S|2S 0.74091 1.22756 0.97513 1.00595 1.15849 0.37183 1.79958 1.80099 1.79813 0.20818 0.20692 0.20851 0.74846 0.76676 0.72436 0.43512 0.24126 0.39867 1.13215 0.85960 0.92946 0.89290 1.02941 1.34865 1.11233 0.19059 0.45386 0.32767 1.13236 0.85938 0.94309 0.94504 1.22025 1.26476 0.97508 0.49664 0.48152 0.23467 1.13255 0.85902 0.96040 1.00517 1.23545 0.95090 1.22017 0.46795 0.26026 0.45247 1.13264 0.85887 0.97100 1.02060 1.19301 1.12891 1.06155 0.41927 0.35322 0.33155 1.13265 0.85891 0.98270 0.91736 1.33107 0.93917 1.05829 0.41713 0.20506 0.37092 1.13275 0.85870 0.99226 0.93764 0.92758 1.35797 1.02711 0.17265 0.39278 0.34543 1.15947 0.83054 0.89236 0.58501 0.98943 0.99169 1.00611 0.10574 0.12189 0.30751 1.15903 0.83140 0.81161 0.76819 0.97814 0.96377 1.20722 0.21661 0.20177 0.54808 1.17419 0.81377 0.73691 0.62785 0.88115 0.94199 0.85533 0.01764 0.20493 0.25050 1.17421 0.81386 0.76200 0.28876 0.89363 0.86633 0.87927 -0.27406 -0.22692 0.18368 1.17424 0.81401 0.74267 0.58189 0.90327 0.96023 0.79814 0.01365 0.22873 0.22855 1.17438 0.81390 0.76946 0.31644 0.90315 0.89267 0.79018 -0.15241 -0.11811 0.17907 1.17428 0.81392 0.76627 0.27392 0.80473 0.93779 0.85135 -0.01209 -0.05389 0.20234 1.17432 0.81395 0.75429 0.57393 0.91299 0.97352 0.75517 0.14505 0.19079 0.21025 1.17430 0.81433 0.74810 0.67950 0.91311 0.97216 0.77747 0.17322 0.19035 0.09682 0.50875 0.19228 0.50339 0.17991 0.49115 0.17366 0.49427 0.17981 0.47188 0.13449 0.51712 0.24500 0.51544 0.23653 0.51888 0.26125 -10.0718 -4.5640 1.5506 11.1658 -101.1385 -104.0361 -97.6155 2.8664 14.0314 -6.5040 -0.2085 -3.1060 3.3145 2.8664 14.0314 -6.5040 -177.4105 -16.7656 19.9464 -71.4170 -6.0323 -5.0089 -3.1495 7.9139 8.7592 -4.5881 -3052.0856 -1435.7576 -238.3183 97.4585 110.6558 151.0059 -22.5431 23.2739 -15.1018 -746.0339 -592.8576 -265.1208 -49.8512 13.3026 -2.1868 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.14969999999988 AuxInfo=1/0/N:16,12,15,13,11,14,10,9,8,6,7,3,4,5,2,1/E:(10,11)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1,13.1,14.1/rA:24SOOO1O1O1O1NNC3C3C3C3C3C3CHHHHHHHH/rB:;s1;s1;s1;;;s6s7;;s1;s8s10;s10;s9s12;s2s13;s11s14;s2;s12;s15;s9;s9;s3;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.101126 0.000000 1.822272 6.924792 0.000000 1.612918 6.564564 2.711946 0.000000 1.612552 6.832499 2.853479 2.794746 0.000000 4.677629 5.062561 4.810274 6.159833 4.644881 0.000000 2.966657 6.082767 2.727349 4.538538 3.006463 2.276213 0.000000 3.407582 4.936068 3.581790 4.890911 3.555139 1.291682 1.302599 0.000000 5.203535 2.661902 6.249462 5.002748 6.222166 6.349676 6.451856 5.678278 0.000000 1.919773 4.203655 2.938146 2.814946 2.901903 3.680446 2.893437 2.543466 3.717311 0.000000 2.987657 3.762699 3.612626 4.173472 3.535677 2.366170 2.378185 1.459045 4.223802 1.416157 0.000000 2.766897 3.678795 3.899871 2.891966 3.878313 4.815255 4.281716 3.812765 2.452637 1.397593 2.450971 0.000000 4.130699 2.372451 5.148124 4.286359 5.104181 5.020793 5.095859 4.307493 1.372876 2.446492 2.851583 1.420016 0.000000 4.719032 1.395978 5.562798 5.283293 5.478726 4.123987 4.806785 3.745606 2.422787 2.812913 2.445338 2.455386 1.440358 0.000000 4.276277 2.484010 4.934716 5.237927 4.836151 2.728834 3.630256 2.452775 3.702068 2.445261 1.423130 2.827878 2.465794 1.395705 0.000000 7.040369 1.470503 7.731569 7.728563 7.608928 4.922493 6.428438 5.171058 4.131407 5.133183 4.322597 4.906685 3.731886 2.454187 2.900093 0.000000 2.770541 4.564174 3.973995 2.269315 3.982905 5.783669 4.943222 4.690702 2.734672 2.150582 3.432423 1.096473 2.194233 3.461495 3.924024 5.881763 0.000000 5.135964 2.806330 5.635237 6.232797 5.524228 2.323663 3.883553 2.596855 4.606110 3.418054 2.153121 3.919565 3.472943 2.187091 1.092647 2.630787 5.015305 0.000000 6.124532 2.258070 7.126207 6.009827 7.082124 6.702507 7.099657 6.199221 1.018888 4.513273 4.780380 3.360366 2.067553 2.587483 3.977656 3.647126 3.745506 4.712190 0.000000 5.264051 3.676839 6.347808 4.748979 6.349342 7.097014 6.929436 6.301398 1.016890 4.077642 4.850358 2.692137 2.091139 3.359246 4.547223 5.145087 2.547546 5.514512 1.760557 0.000000 2.280629 6.866384 1.009136 3.533512 2.915360 4.046865 1.877653 2.910241 6.581058 3.047840 3.315666 4.240627 5.361984 5.516156 4.661958 7.498058 4.542651 5.198432 7.383804 6.821048 0.000000 7.085771 2.129374 7.518853 7.871872 7.728776 4.578773 6.146294 4.918237 4.656868 5.200798 4.254776 5.148944 4.108824 2.778100 2.893342 1.105849 6.163364 2.422613 4.269484 5.657758 7.209765 0.000000 8.015988 2.054009 8.740117 8.592566 8.614335 6.000841 7.523157 6.269319 4.517505 6.104000 5.385173 5.719156 4.425089 3.327789 3.968571 1.098909 6.617499 3.725089 3.814939 5.490120 8.549089 1.805722 0.000000 7.005930 2.129511 7.809998 7.828157 7.340542 4.533177 6.224013 4.930234 4.646409 5.170895 4.235459 5.118698 4.089880 2.761538 2.878020 1.105736 6.127190 2.424753 4.266217 5.646989 7.498517 1.812809 1.806388 0.000000 0.7135304 0.3430499 0.2478775 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= 179 179 179 179 179 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 6786 NPrTT= 34812 LenC2= 6033 LenP2D= 19829. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 2.49D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 179 179 179 179 179 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1228.29354515455 -1228.44773248190 -0.154187327345 -1228.37997925723 0.067753224668 -1227.37381280941 1.006166447819 -1227.37363874194 0.000174067468 -1227.63246326994 -0.258824527999 -1225.52925401359 2.103209256355 -1224.50749273179 1.021761281800 -1228.71468610968 -4.207193377894 -1228.17936362623 0.535322483454 -1228.85958508285 -0.680221456624 -1228.93889652855 -0.079311445698 -1228.99460067913 -0.055704150577 -1228.99855990199 -0.003959222861 -1228.99927439668 -0.000714494693 -1228.99934984036 -0.000075443682 -1228.99935880670 -0.000008966342 -1228.99936136256 -0.000002555854 -1228.99936323322 -0.000001870656 -1228.99936428217 -0.000001048951 -1228.99936464675 -0.000000364584 -1228.99936468938 -0.000000042626 -1228.99936469270 -0.000000003327 -1228.99936469303 -0.000000000330 -1228.99936469305 -0.000000000012 -1228.99936469304 0.000000000006 -1228.99936469 26 1.226923043617e+03 -5.576612793374e+03 1.779389510870e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148137172. IVT= 122742 IEndB= 122742 NGot= 4160749568 MDV= 4015778117 LenX= 4015778117 LenY= 4015743820 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.96255030e+00 -1.79560380e+00 6.10066728e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.047647457 0.033133681 0.028134107 -0.020888956 -0.002707144 0.031263726 0.036715201 0.024049701 0.073689219 0.000560440 -0.173578759 -0.017494845 0.087258989 0.043008887 -0.137445834 -0.029739144 0.055302524 -0.001186911 0.028762245 0.024973429 0.028470283 0.003127717 0.007181195 0.006822437 0.015816836 0.019922058 -0.001893472 -0.042671669 -0.000418262 0.012548199 -0.015069843 -0.002582900 0.002949375 0.013748370 -0.002032978 -0.000089591 -0.031064329 -0.045185820 0.000250604 0.019762605 0.021258703 -0.005288912 -0.010763352 0.000510572 0.000296956 -0.012103973 0.004962051 -0.016691769 0.005963885 -0.004382213 -0.000968124 0.003683695 0.004647103 0.000336715 -0.004485221 0.001102652 0.002951106 -0.000039861 -0.004285211 -0.000269711 -0.000067336 -0.005638335 0.004523810 0.002659351 0.005335072 -0.006497980 -0.003652097 0.001212865 0.003794625 0.000133903 -0.005788872 -0.008204013 0.173578759 0.034550603 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1229.13790589217 -1229.13823622717 -0.000330334992 -1229.13773033017 0.000505896999 -1229.13823829150 -0.000507961335 -1229.13828430882 -0.000046017323 -1229.13828576855 -0.000001459730 -1229.13831212042 -0.000026351864 -1229.13830940875 0.000002711669 -1229.13831243387 -0.000003025116 -1229.13831232326 0.000000110609 -1229.13831245812 -0.000000134861 -1229.13831247348 -0.000000015359 -1229.13831247771 -0.000000004231 -1229.13831247776 -0.000000000049 -1229.13831247780 -0.000000000044 -1229.13831247780 0.000000000003 -1229.13831248 16 1.224558088658e+03 -5.449372473782e+03 1.717413617732e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148137172. IVT= 122742 IEndB= 122742 NGot= 4160749568 MDV= 4015778117 LenX= 4015778117 LenY= 4015743820 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= 17020 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 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 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 -88.328367 -18.844549 -18.814646 -18.813524 -18.801164 -18.785299 -18.784104 -14.227288 -14.064258 -10.016974 -10.013901 -10.003918 -9.994404 -9.988906 -9.961332 -9.959094 -7.917953 -5.937479 -5.936590 -5.935425 -1.122799 -1.021222 -1.009585 -0.966681 -0.921468 -0.902970 -0.900098 -0.839430 -0.761213 -0.748293 -0.693508 -0.676804 -0.635962 -0.605063 -0.571430 -0.543275 -0.534783 -0.512706 -0.502074 -0.485402 -0.481068 -0.459208 -0.455553 -0.454312 -0.443178 -0.438651 -0.420716 -0.412515 -0.404237 -0.383363 -0.365849 -0.339272 -0.334315 -0.331229 -0.288835 -0.281052 -0.278841 -0.271884 -0.267578 -0.264442 -0.255912 -0.255373 -0.247211 -0.225118 -0.153475 -0.121435 -0.089188 -0.067405 -0.042127 -0.022903 -0.007336 0.014671 0.036915 0.046059 0.058900 0.068715 0.087394 0.087679 0.106467 0.123841 0.132479 0.135171 0.142204 0.158382 0.181144 0.189992 0.194952 0.211676 0.219388 0.235600 0.238528 0.247377 0.257933 0.273173 0.293915 0.301009 0.311818 0.332215 0.337098 0.350756 0.355247 0.363748 0.367207 0.381443 0.390303 0.393048 0.422055 0.441926 0.449011 0.459323 0.463552 0.473400 0.484257 0.523171 0.531441 0.533863 0.551863 0.576840 0.584414 0.593891 0.600283 0.619829 0.635378 0.651313 0.662601 0.674870 0.687814 0.711856 0.718014 0.752261 0.756642 0.763978 0.775425 0.782992 0.815468 0.816831 0.828958 0.837444 0.846904 0.873308 0.921126 0.946519 0.955341 0.984984 1.012613 1.016223 1.031018 1.045990 1.054997 1.070975 1.100347 1.114623 1.136766 1.231353 1.251729 1.322696 1.351938 1.353802 1.437979 1.463361 1.557120 1.637877 1.715368 1.776129 5.031270 5.047109 5.102024 7.318981 22.203380 22.476150 22.510394 22.560023 22.626722 22.661100 22.739278 31.329736 31.444025 41.373655 41.412888 41.449616 41.467330 41.508772 41.547741 191.550419 121.098597 29.116506 29.116761 29.116769 29.117885 29.118267 29.117929 22.047031 22.046137 15.955360 15.955517 15.953957 15.953447 15.958225 15.952988 15.953258 18.409341 17.471943 17.476930 17.479095 2.482462 2.522484 2.580720 2.809279 2.772337 2.832032 1.949246 1.701069 1.915620 1.817007 1.732978 2.185812 2.447409 1.616883 2.068359 1.630007 1.564820 2.172427 1.840491 1.774402 1.813978 2.065943 1.372294 2.236733 1.401052 1.917737 1.745223 2.217961 1.133916 1.657113 2.253724 2.147587 1.498488 1.573608 2.274760 2.307820 2.200445 2.407368 2.219541 2.047889 2.223749 2.419767 2.502523 1.808036 2.462956 3.463481 1.975675 2.104487 2.678607 3.077634 1.913304 2.910055 1.749417 2.776044 1.319017 2.234002 1.934707 1.509377 2.344371 1.460021 2.265772 1.197600 1.682835 1.958598 2.113386 2.931920 1.118968 1.296307 1.418820 2.387492 1.342406 1.843967 1.068520 2.024856 1.490820 1.792952 1.591216 2.467332 2.624481 2.120391 1.713575 2.053017 2.214069 1.693901 2.518935 2.237669 2.373000 2.090828 2.179776 2.108346 2.159245 1.880490 2.389225 2.363543 2.254620 3.071815 2.619063 2.500128 2.518270 2.370892 2.454450 2.461545 2.536761 2.578168 2.538342 2.510901 2.528463 2.654898 2.520041 2.654120 2.649464 2.606325 2.554341 2.529411 2.631799 2.794340 2.614376 2.889147 2.661911 2.657433 2.924489 2.787159 2.791424 2.818113 3.028551 2.632195 2.778611 2.922682 3.005485 2.996392 3.245802 3.094129 2.844452 2.839220 2.942758 4.720934 3.496247 3.501173 4.264096 4.081357 4.902214 4.886020 5.370957 5.396709 13.821149 13.856824 13.868203 29.715343 57.411172 57.390176 57.413272 57.408024 57.394962 57.400856 57.385723 80.066592 80.070530 105.859439 105.855807 105.849579 105.850564 105.841120 105.838142 495.342613 1.224558088658D+03 PT5860.200S 2017-06-11T19:49:28.000+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 24 S O O O O O O N N C C C C C C C H H H H H H H H 1.183197 -0.276633 -0.552766 -0.544333 -0.470618 -0.213264 -0.144848 0.010261 -0.685813 -0.504265 0.639241 -0.445388 0.431263 0.241386 -0.504261 -0.539355 0.298978 0.316705 0.335190 0.325917 0.393627 0.237883 0.248022 0.219873 0.00000 -18.78530 -18.78410 -14.22729 -14.06426 -10.01697 -10.01390 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0.71801 0.75226 0.75664 0.76398 0.77542 0.78299 0.81547 0.81683 0.82896 0.83744 0.84690 0.87331 0.92113 0.94652 0.95534 0.98498 1.01261 1.01622 1.03102 1.04599 1.05500 1.07098 1.10035 1.11462 1.13677 1.23135 1.25173 1.32270 1.35194 1.35380 1.43798 1.46336 1.55712 1.63788 1.71537 1.77613 5.03127 5.04711 5.10202 7.31898 22.20338 22.47615 22.51039 22.56002 22.62672 22.66110 22.73928 31.32974 31.44402 41.37366 41.41289 41.44962 41.46733 41.50877 41.54774 191.55042 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 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|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 -88.32837 -18.84455 -18.81465 -18.81352 -18.80116 -18.78530 -18.78410 -14.22729 -14.06426 -10.01697 -10.01390 -10.00392 -9.99440 -9.98891 -9.96133 -9.95909 -7.91795 -5.93748 -5.93659 -5.93543 -1.12280 -1.02122 -1.00959 -0.96668 -0.92147 -0.90297 -0.90010 -0.83943 -0.76121 -0.74829 -0.69351 -0.67680 -0.63596 -0.60506 -0.57143 -0.54327 -0.53478 -0.51271 -0.50207 -0.48540 -0.48107 -0.45921 -0.45555 -0.45431 -0.44318 -0.43865 -0.42072 -0.41252 -0.40424 -0.38336 -0.36585 -0.33927 -0.33432 -0.33123 -0.28883 -0.28105 -0.27884 -0.27188 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2S 22 H 1S 2S 23 H 1S 2S 24 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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|24 H 1S|2S 0.74107 1.22733 0.97820 1.00483 1.15577 0.57265 1.79698 1.79695 1.79554 0.20939 0.20848 0.20905 0.69671 0.70386 0.68071 0.46336 0.33432 0.38799 1.13229 0.85942 0.93999 0.90495 1.03073 1.10306 1.30452 0.24723 0.29396 0.47707 1.13264 0.85914 0.96687 0.96107 1.27503 1.06241 1.00447 0.54088 0.31615 0.41598 1.13286 0.85884 0.98401 1.01150 1.22982 0.82250 1.21241 0.49658 0.28216 0.48405 1.13290 0.85883 0.98642 1.01427 1.14219 1.18818 0.92011 0.44128 0.46371 0.32933 1.13276 0.85882 0.99152 0.93156 1.27038 0.96540 1.05093 0.39958 0.23871 0.36241 1.13270 0.85893 0.98010 0.93906 0.89943 1.34063 1.06570 0.20018 0.46089 0.38084 1.15963 0.83051 0.89076 0.64658 0.95960 0.98105 0.97558 0.11943 0.12769 0.28603 1.15904 0.83137 0.81728 0.75847 0.99327 0.97956 1.18084 0.21652 0.19985 0.51466 1.17442 0.81382 0.73794 0.67744 0.80905 0.92004 0.83430 0.02354 0.13155 0.23159 1.17428 0.81393 0.75466 0.38122 0.87636 0.83468 0.88825 -0.27620 -0.22895 0.19494 1.17427 0.81407 0.74432 0.57864 0.88964 0.95960 0.79819 -0.02457 0.22862 0.23211 1.17439 0.81396 0.76970 0.32670 0.90878 0.87714 0.78530 -0.11887 -0.08722 0.17761 1.17437 0.81397 0.77004 0.29944 0.77205 0.93856 0.84699 -0.01578 -0.02373 0.20245 1.17428 0.81404 0.74675 0.57261 0.89418 0.96131 0.79374 0.10300 0.15739 0.25481 1.17436 0.81430 0.74985 0.69640 0.93542 0.72662 0.97031 0.20106 0.07643 0.18334 0.49981 0.18655 0.50290 0.19264 0.48264 0.16006 0.48976 0.17508 0.45890 0.14202 0.51041 0.25209 0.51165 0.23631 0.51015 0.25004 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 S O O O O O O N N C C C C C C C H H H H H H H H 1.036819 -0.293240 -0.534635 -0.514739 -0.477210 -0.202066 -0.258448 0.023144 -0.650840 -0.353686 0.586849 -0.394898 0.372519 0.221650 -0.472111 -0.528095 0.313639 0.304454 0.357306 0.335163 0.399082 0.237497 0.252035 0.239813 0.00000 -4.59603124e+00 -2.34780086e-01 7.42187541e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -11.6819 -0.5968 0.1886 11.6987 -96.3647 -101.3327 -105.8770 8.5858 3.5986 2.1211 4.8268 -0.1413 -4.6855 8.5858 3.5986 2.1211 -178.4205 34.2850 3.4770 -94.2966 58.3956 -0.3379 -21.6383 41.1441 2.9244 13.9122 -3115.2091 -1653.0792 -295.9609 193.4287 -51.8668 303.4470 72.2286 -129.0511 67.0801 -773.1448 -662.8616 -330.6580 21.8280 -53.4453 64.2142 0 -1229.1383125 9.946E-9 3.192E-4 3.5885805,-0.1050175,-3.483563,6.3833099,2.6754523,1.5770025 C01 [X(C7H8N2O6S1)] -4.5960312 -0.2347801 0.0742188 @ 0.001393566 -0.000057223 0.000027458 0.000070452 -0.000108210 -0.000139223 -0.000278591 -0.001131633 -0.000378043 -0.000058614 0.000050333 -0.000061065 -0.000248576 -0.000124411 0.000587821 0.000251258 -0.000051985 0.000070070 0.000545513 0.000248128 0.000130609 -0.000897516 -0.000446243 -0.000173548 0.000006729 0.000177542 0.000009889 -0.000734474 0.000328307 0.000074122 -0.000054505 0.000175724 -0.000048709 -0.000125020 0.000104335 0.000025743 0.000069628 -0.000152591 0.000031510 0.000092185 0.000198524 0.000123507 -0.000029428 -0.000039127 -0.000090365 -0.000144081 0.000070623 0.000112107 0.000005925 -0.000046238 -0.000033610 0.000034666 -0.000034784 0.000008827 -0.000027468 -0.000072295 -0.000000826 -0.000027076 -0.000027638 0.000004296 0.000090461 0.000982026 -0.000236176 0.000014355 -0.000023518 -0.000058023 0.000050825 0.000021687 -0.000000380 -0.000000214 -0.000041334 0.000014011 240.14969999999988 AuxInfo=1/0/N:16,12,15,13,11,14,10,9,8,6,7,3,4,5,2,1/E:(10,11)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1,13.1,14.1/rA:24SOOO1O1O1O1NNC3C3C3C3C3C3CHHHHHHHH/rB:;s1;s1;s1;;;s6s7;;s1;s8s10;s10;s9s12;s2s13;s11s14;s2;s12;s15;s9;s9;s3;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000080774 EM64L-G09RevD.01 11-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C7H8N2O6S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.14969999999988 0 1 AuxInfo=1/0/N:16,12,15,13,11,14,10,9,8,6,7,3,4,5,2,1/E:(10,11)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1,13.1,14.1/rA:24SOOO1O1O1O1NNC3C3C3C3C3C3CHHHHHHHH/rB:;s1;s1;s1;;;s6s7;;s1;s8s10;s10;s9s12;s2s13;s11s14;s2;s12;s15;s9;s9;s3;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2106.inp" -scrdir="/scratch/" chk=000080774-Freq.chk nprocshared=8 mem=31GB #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 000080774 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.001366 0.000321 0.018198 0.005441 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.334385e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1278.2623918302 184 428 184 64 64 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 24 24 24 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 0 240.14969999999988 AuxInfo=1/0/N:16,12,15,13,11,14,10,9,8,6,7,3,4,5,2,1/E:(10,11)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1,13.1,14.1/rA:24SOOO1O1O1O1NNC3C3C3C3C3C3CHHHHHHHH/rB:;s1;s1;s1;;;s6s7;;s1;s8s10;s10;s9s12;s2s13;s11s14;s2;s12;s15;s9;s9;s3;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.101126 0.000000 1.822272 6.924791 0.000000 1.612918 6.564564 2.711946 0.000000 1.612553 6.832499 2.853479 2.794746 0.000000 4.677629 5.062561 4.810274 6.159833 4.644881 0.000000 2.966658 6.082767 2.727349 4.538538 3.006464 2.276213 0.000000 3.407582 4.936068 3.581789 4.890911 3.555139 1.291682 1.302599 0.000000 5.203535 2.661902 6.249461 5.002748 6.222166 6.349676 6.451857 5.678279 0.000000 1.919773 4.203655 2.938146 2.814946 2.901904 3.680447 2.893438 2.543467 3.717311 0.000000 2.987657 3.762699 3.612626 4.173472 3.535678 2.366170 2.378186 1.459046 4.223802 1.416157 0.000000 2.766898 3.678795 3.899871 2.891966 3.878314 4.815256 4.281717 3.812766 2.452637 1.397593 2.450971 0.000000 4.130699 2.372451 5.148123 4.286359 5.104181 5.020794 5.095860 4.307494 1.372876 2.446492 2.851584 1.420016 0.000000 4.719032 1.395978 5.562797 5.283293 5.478727 4.123987 4.806785 3.745606 2.422788 2.812913 2.445338 2.455386 1.440359 0.000000 4.276276 2.484010 4.934716 5.237928 4.836151 2.728834 3.630256 2.452775 3.702069 2.445261 1.423130 2.827878 2.465794 1.395705 0.000000 7.040370 1.470503 7.731569 7.728563 7.608928 4.922494 6.428439 5.171059 4.131407 5.133183 4.322597 4.906685 3.731886 2.454187 2.900093 0.000000 2.770541 4.564174 3.973994 2.269315 3.982906 5.783668 4.943222 4.690702 2.734673 2.150581 3.432423 1.096473 2.194233 3.461495 3.924024 5.881764 0.000000 5.135964 2.806331 5.635237 6.232797 5.524228 2.323664 3.883554 2.596856 4.606110 3.418054 2.153121 3.919565 3.472943 2.187091 1.092647 2.630787 5.015305 0.000000 6.124532 2.258070 7.126207 6.009827 7.082125 6.702508 7.099658 6.199222 1.018889 4.513273 4.780380 3.360366 2.067554 2.587484 3.977657 3.647126 3.745506 4.712191 0.000000 5.264051 3.676838 6.347807 4.748980 6.349343 7.097013 6.929437 6.301398 1.016889 4.077642 4.850357 2.692136 2.091139 3.359245 4.547222 5.145086 2.547547 5.514511 1.760556 0.000000 2.280629 6.866385 1.009136 3.533512 2.915360 4.046866 1.877653 2.910240 6.581058 3.047841 3.315666 4.240627 5.361985 5.516156 4.661958 7.498059 4.542651 5.198432 7.383805 6.821048 0.000000 7.085771 2.129374 7.518853 7.871873 7.728776 4.578773 6.146295 4.918237 4.656868 5.200798 4.254776 5.148944 4.108824 2.778100 2.893342 1.105849 6.163364 2.422613 4.269484 5.657758 7.209766 0.000000 8.015989 2.054009 8.740117 8.592566 8.614336 6.000842 7.523157 6.269320 4.517505 6.104000 5.385174 5.719156 4.425089 3.327789 3.968571 1.098910 6.617500 3.725089 3.814939 5.490120 8.549090 1.805723 0.000000 7.005930 2.129511 7.809997 7.828157 7.340542 4.533177 6.224013 4.930235 4.646409 5.170895 4.235459 5.118698 4.089880 2.761538 2.878020 1.105736 6.127190 2.424753 4.266217 5.646988 7.498518 1.812809 1.806388 0.000000 C7H8N2O6S 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 0 240.14969999999988 AuxInfo=1/0/N:16,12,15,13,11,14,10,9,8,6,7,3,4,5,2,1/E:(10,11)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1,13.1,14.1/rA:24SOOO1O1O1O1NNC3C3C3C3C3C3CHHHHHHHH/rB:;s1;s1;s1;;;s6s7;;s1;s8s10;s10;s9s12;s2s13;s11s14;s2;s12;s15;s9;s9;s3;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.7135303 0.3430499 0.2478774 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= 6786 NPrTT= 34812 LenC2= 6033 LenP2D= 19829. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 2.49D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 179 179 179 179 179 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1228.39517653174 -1228.43758505199 -0.042408520252 -1224.62070009116 3.816884960833 -1228.49413162055 -3.873431529393 -1225.64786744955 2.846264171005 -1228.99978823061 -3.351920781060 -1228.85734387485 0.142444355757 -1228.92283113225 -0.065487257399 -1229.12344880502 -0.200617672773 -1229.12807901867 -0.004630213649 -1229.13727063283 -0.009191614155 -1229.13801134012 -0.000740707296 -1229.13809462316 -0.000083283042 -1229.13813475390 -0.000040130735 -1229.13816140718 -0.000026653277 -1229.13818905479 -0.000027647612 -1229.13820112849 -0.000012073698 -1229.13820270991 -0.000001581428 -1229.13828427614 -0.000081566221 -1229.13828444217 -0.000000166031 -1229.13828413221 0.000000309961 -1229.13828447688 -0.000000344677 -1229.13828451721 -0.000000040332 -1229.13828452230 -0.000000005090 -1229.13828452237 -0.000000000062 -1229.13828452241 -0.000000000045 -1229.13828452243 -0.000000000016 -1229.13828452241 0.000000000022 -1229.13828452 28 1.224558187208e+03 -5.449372591557e+03 1.717413727997e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137472. IVT= 123042 IEndB= 123042 NGot= 4160749568 MDV= 4015777817 LenX= 4015777817 LenY= 4015743520 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= 17020 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 4160749140 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148021784. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.02D-14 1.33D-09 XBig12= 1.04D+03 2.26D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.02D-14 1.33D-09 XBig12= 5.55D+02 5.19D+00. 72 vectors produced by pass 2 Test12= 1.02D-14 1.33D-09 XBig12= 2.92D+00 1.85D-01. 72 vectors produced by pass 3 Test12= 1.02D-14 1.33D-09 XBig12= 4.49D-03 7.04D-03. 65 vectors produced by pass 4 Test12= 1.02D-14 1.33D-09 XBig12= 1.17D-06 1.01D-04. 15 vectors produced by pass 5 Test12= 1.02D-14 1.33D-09 XBig12= 1.69D-10 1.74D-06. 3 vectors produced by pass 6 Test12= 1.02D-14 1.33D-09 XBig12= 3.66D-14 2.12D-08. 1 vectors produced by pass 7 Test12= 1.02D-14 1.33D-09 XBig12= 9.76D-17 1.67D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 372 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 204.252 -19.089 186.871 1.923 3.248 78.209 458.132 -113.743 592.626 9.804 27.682 183.883 (Enter /mnt/data/applications/G09/g09/l716.exe) PT922.600S 2017-06-11T19:52:16.000+02:00 -88.32837 -18.84453 -18.81463 -18.81352 -18.80117 -18.78530 -18.78411 -14.22728 -14.06425 -10.01697 -10.01390 -10.00391 -9.99441 -9.98890 -9.96133 -9.95910 -7.91796 -5.93749 -5.93660 -5.93543 -1.12280 -1.02122 -1.00959 -0.96668 -0.92147 -0.90297 -0.90009 -0.83943 -0.76121 -0.74829 -0.69351 -0.67680 -0.63596 -0.60506 -0.57143 -0.54328 -0.53478 -0.51270 -0.50207 -0.48540 -0.48106 -0.45921 -0.45555 -0.45431 -0.44318 -0.43865 -0.42072 -0.41252 -0.40424 -0.38336 -0.36585 -0.33927 -0.33431 -0.33122 -0.28883 -0.28105 -0.27884 -0.27188 -0.26758 -0.26444 -0.25591 -0.25537 -0.24721 -0.22511 -0.15347 -0.12144 -0.08919 -0.06740 -0.04213 -0.02290 -0.00732 0.01467 0.03692 0.04606 0.05890 0.06871 0.08739 0.08768 0.10647 0.12384 0.13248 0.13518 0.14222 0.15839 0.18114 0.19000 0.19495 0.21172 0.21939 0.23560 0.23853 0.24739 0.25797 0.27319 0.29394 0.30099 0.31183 0.33220 0.33710 0.35073 0.35527 0.36372 0.36722 0.38147 0.39032 0.39305 0.42207 0.44193 0.44902 0.45934 0.46357 0.47343 0.48429 0.52318 0.53147 0.53387 0.55187 0.57685 0.58442 0.59391 0.60030 0.61984 0.63539 0.65134 0.66261 0.67487 0.68785 0.71186 0.71803 0.75224 0.75662 0.76398 0.77543 0.78299 0.81549 0.81685 0.82895 0.83745 0.84691 0.87332 0.92114 0.94649 0.95533 0.98500 1.01257 1.01623 1.03102 1.04597 1.05502 1.07099 1.10032 1.11462 1.13675 1.23134 1.25174 1.32270 1.35190 1.35376 1.43797 1.46334 1.55709 1.63787 1.71537 1.77617 5.03127 5.04711 5.10201 7.31897 22.20338 22.47615 22.51040 22.56003 22.62672 22.66110 22.73928 31.32974 31.44403 41.37366 41.41289 41.44962 41.46733 41.50879 41.54775 191.55041 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 S O O O O O O N N C C C C C C C H H H H H H H H 1.036756 -0.293291 -0.534635 -0.514716 -0.477215 -0.202086 -0.258461 0.023169 -0.650872 -0.353761 0.587081 -0.395175 0.372542 0.221828 -0.472043 -0.528024 0.313699 0.304395 0.357312 0.335154 0.399068 0.237471 0.252011 0.239794 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 S O O O O O O N N C C C C C C C 1.036756 -0.293291 -0.135567 -0.514716 -0.477215 -0.202086 -0.258461 0.023169 0.041594 -0.353761 0.587081 -0.081476 0.372542 0.221828 -0.167648 0.201251 0.00000 4.49136239e+00 -9.23234304e-01 -3.98197008e-01 2.04251933e+02 -1.90888869e+01 1.86870803e+02 1.92288128e+00 3.24790487e+00 7.82094217e+01 -7.1672 -5.4993 0.0017 0.0019 0.0020 5.4319 47.3111 52.7239 87.8621 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 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 47.3103 52.7210 87.8578 117.4683 131.9267 146.5967 172.9098 182.9501 196.9624 218.7536 241.2724 253.4358 264.0050 300.0685 324.1336 337.7201 360.7383 394.1056 417.5673 445.9524 472.0966 501.7614 505.2508 547.8321 577.4897 581.0827 594.6140 618.6643 632.1075 705.7307 737.6059 765.2298 813.8073 840.0772 898.8085 901.5695 909.8630 956.4888 991.2659 1044.1843 1102.3393 1118.0270 1139.2628 1161.5434 1200.4182 1224.3854 1255.5393 1305.1494 1353.1977 1409.9795 1441.2509 1454.5821 1469.4784 1473.3575 1530.6981 1568.1011 1604.6735 1638.1279 2979.0179 3074.8743 3131.7421 3141.5527 3180.9131 3335.8365 3539.7518 3686.5369 6.8445 7.1047 9.0575 4.6333 7.6010 5.2054 4.5568 7.9972 3.2478 3.6021 2.6486 3.2109 5.1724 5.0852 10.8988 5.8365 7.8877 6.9457 6.9976 2.5148 5.4071 1.2819 1.3317 6.1109 1.2284 5.7010 5.1596 8.9244 7.3771 9.0537 9.8403 2.7351 4.9988 14.7729 1.4258 1.8364 7.9741 8.5187 6.5380 1.5490 2.0786 1.2574 1.3719 1.3626 3.6564 5.3046 1.5528 3.5039 6.4975 4.2483 1.2158 6.5982 1.0488 1.0890 4.8238 7.7814 2.2078 1.9488 1.0322 1.1051 1.0915 1.1012 1.0908 1.0646 1.0453 1.1045 0.0090 0.0116 0.0412 0.0377 0.0779 0.0659 0.0803 0.1577 0.0742 0.1016 0.0908 0.1215 0.2124 0.2698 0.6746 0.3922 0.6048 0.6356 0.7189 0.2947 0.7100 0.1902 0.2003 1.0806 0.2414 1.1342 1.0748 2.0125 1.7367 2.6568 3.1543 0.9436 1.9506 6.1426 0.6786 0.8795 3.8894 4.5918 3.7851 0.9951 1.4882 0.9261 1.0491 1.0832 3.1044 4.6853 1.4422 3.5166 7.0100 4.9761 1.4880 8.2253 1.3343 1.3928 6.6591 11.2735 3.3496 3.0812 5.3970 6.1562 6.3073 6.4035 6.5030 6.9796 7.7167 8.8443 0.8343 0.7617 0.7326 4.7386 6.3978 0.9772 2.9855 5.0818 12.3562 4.6508 4.6535 1.5111 8.9163 10.1857 6.8029 3.8142 2.1342 4.2568 26.7922 33.8981 12.3713 47.3509 200.5464 32.8741 221.3980 111.4215 9.9558 32.3738 8.5445 1.6783 18.0483 1.2327 6.9954 88.9395 53.0670 2.8896 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