Gaussian 09 GINC-KIMIK2026 CBGUSER 000291557 EM64L-G09RevD.01 11-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 204.16219999999993 0 1 AuxInfo=1/0/N:14,12,10,11,8,9,13,7,6,5,4,2,3,1/E:(3,4)(5,6)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1/rA:24SO1O1O1NNC3C3C3C3C3C3C3CHHHHHHHHHH/rB:s1;s1;;s1;s5;s1;s7;s7;s8;s9;s10s11;s4s6;s13;s8;s9;s5;s10;s11;s12;s6;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30244.inp" -scrdir="/scratch/" chk=000291557.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000291557 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 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 14 14 2 3 5 7 13 6 17 13 21 8 9 10 15 11 16 12 18 12 19 20 14 22 23 24 1.4433 1.445 1.7648 1.7278 1.2178 1.4104 1.0429 1.4231 1.0304 1.3983 1.3998 1.3989 1.0959 1.397 1.097 1.3983 1.0895 1.4 1.0887 1.0908 1.4955 1.0998 1.0995 1.1042 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 2 3 3 5 1 1 6 5 5 13 1 1 8 7 7 10 7 7 11 8 8 12 9 9 12 10 10 11 4 4 6 13 13 13 22 22 23 1 1 1 1 1 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 14 14 14 3 5 7 5 7 7 6 17 17 13 21 21 8 9 9 10 15 15 11 16 16 12 18 18 12 19 19 11 20 20 6 14 14 22 23 24 23 24 24 120.94 107.2562 108.742 101.6774 110.2294 106.9607 112.4082 115.806 112.8975 119.1799 110.8866 120.0563 120.716 119.2164 120.0497 119.9455 120.7245 119.3247 120.078 120.0042 119.9177 119.9303 119.7992 120.2704 119.8123 120.0504 120.1367 120.1835 119.9281 119.8884 119.5876 125.5242 114.7707 112.9704 112.0798 110.0476 107.7621 106.9367 106.7211 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 7 7 2 2 3 3 5 5 1 1 17 17 5 5 21 21 1 1 9 9 1 1 8 8 7 7 15 15 7 7 16 16 8 8 18 18 9 9 19 19 4 4 4 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 13 13 13 13 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 14 6 17 6 17 6 17 8 9 8 9 8 9 13 21 13 21 4 14 4 14 10 15 10 15 11 16 11 16 12 18 12 18 12 19 12 19 11 20 11 20 10 20 10 20 22 23 24 22 23 24 -75.6551 152.5191 156.4691 24.6433 40.8633 -90.9624 177.1487 -4.3889 -48.1303 130.3321 61.619 -119.9186 -109.278 104.9212 23.9824 -121.8184 14.2835 -169.4417 156.9308 -26.7944 178.2643 -2.582 -0.1852 178.9684 -178.2988 1.6029 0.174 -179.9243 -0.0211 179.8809 -179.1866 0.7154 0.0437 179.7828 -179.858 -0.119 0.2394 -179.7676 -179.6621 0.3309 -0.2506 179.7564 -179.9894 0.0176 129.3476 -108.6806 9.9093 -46.6718 75.3001 -166.1101 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 123 144 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= 5886 NPrTT= 29726 LenC2= 5504 LenP2D= 18395. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 9.03D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00089 0.00555 0.00992 0.01291 0.01732 0.01834 0.02033 0.02104 0.02104 0.02109 0.02122 0.02133 0.02173 0.02198 0.02642 0.04203 0.05291 0.05529 0.07200 0.07481 0.08062 0.09696 0.12020 0.13210 0.15148 0.15478 0.15982 0.16001 0.16012 0.16039 0.16070 0.16177 0.16290 0.16706 0.19980 0.21197 0.21990 0.22081 0.24736 0.25085 0.25797 0.26535 0.27784 0.33039 0.33267 0.33693 0.33773 0.34175 0.34186 0.34737 0.34882 0.34959 0.36542 0.40962 0.41456 0.41824 0.41988 0.43106 0.45791 0.45879 0.46182 0.46909 0.52910 0.63037 0.97489 0.99079 RFO step: Lambda=-5.11384784D-07. 1 2 3 0.00231795 0.00000274 0.00000000 0.00000153 0.00000056 0.00000056 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 A39 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 3.13151 3.09000 4.37632 3.59382 2.38453 2.57612 1.99332 2.70659 1.93461 2.65427 2.65410 2.67300 2.06934 2.67410 2.07178 2.67395 2.06931 2.67510 2.06908 2.07010 2.84869 2.08574 2.07963 2.08996 2.08611 1.66052 1.87731 1.98842 1.86197 1.98755 1.71863 1.65608 1.83749 2.15257 2.00667 2.08537 2.04097 2.07288 2.16933 2.04937 2.09800 2.13573 2.04657 2.11994 2.11668 2.09729 2.08681 2.09909 2.09944 2.08415 2.09960 2.10432 2.08928 2.08958 2.06700 2.19960 2.01658 1.96565 1.91763 1.88292 1.91155 1.88888 1.89562 0.08040 -1.77435 -2.11064 2.31779 2.03143 0.17668 -2.33560 0.80365 -0.07750 3.06175 2.13145 -1.01248 -1.35327 1.49110 0.34786 -3.09096 -0.20284 2.94037 -3.03452 0.10869 3.12865 0.00081 -0.01046 -3.13830 -3.12933 0.01417 0.00973 -3.12995 0.00571 -3.13517 3.13324 -0.00765 -0.00429 3.13943 3.13540 -0.00407 -0.00094 3.13975 3.13994 -0.00256 0.00020 -3.14048 3.13965 -0.00104 -2.64484 -0.50882 1.55490 0.49500 2.63102 -1.58845 -0.00005 0.00025 0.00003 -0.00010 0.00012 -0.00013 -0.00003 -0.00023 -0.00002 0.00001 -0.00010 -0.00001 0.00000 -0.00002 -0.00003 -0.00005 0.00000 -0.00002 0.00000 -0.00001 0.00006 0.00000 -0.00002 -0.00001 -0.00002 0.00010 -0.00001 -0.00007 0.00006 -0.00008 -0.00005 -0.00003 -0.00001 -0.00005 -0.00005 0.00009 0.00005 -0.00003 -0.00001 0.00001 0.00002 -0.00002 0.00001 -0.00005 0.00004 0.00000 -0.00002 0.00002 0.00002 0.00000 -0.00002 -0.00002 0.00002 0.00001 0.00005 -0.00010 0.00005 0.00001 -0.00003 -0.00002 0.00001 -0.00001 0.00004 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00004 0.00001 0.00001 0.00002 0.00002 -0.00008 -0.00007 0.00007 0.00005 0.00002 0.00001 0.00001 -0.00004 0.00005 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00002 -0.00001 0.00002 0.00003 0.00004 0.00005 0.00022 0.00007 0.00002 -0.00009 -0.00005 -0.00008 0.00003 -0.00007 0.00003 -0.00020 -0.00003 0.00002 -0.00008 -0.00007 -0.00009 -0.00001 -0.00005 0.00002 -0.00003 0.00016 0.00007 -0.00001 -0.00011 -0.00004 0.00069 0.00017 -0.00125 0.00013 0.00042 0.00041 -0.00029 -0.00010 -0.00008 -0.00045 0.00068 0.00008 -0.00001 -0.00008 0.00008 0.00004 -0.00011 0.00000 -0.00011 0.00011 -0.00002 -0.00002 0.00004 0.00011 -0.00003 -0.00009 -0.00009 0.00008 0.00001 -0.00003 0.00015 -0.00012 -0.00027 0.00027 -0.00018 -0.00010 -0.00014 0.00044 -0.00064 -0.00054 -0.00048 -0.00038 0.00002 0.00012 -0.00002 -0.00014 0.00013 0.00000 -0.00110 -0.00123 0.00079 0.00143 0.00059 0.00123 0.00043 -0.00045 -0.00005 -0.00093 -0.00030 -0.00076 -0.00016 -0.00063 0.00023 0.00032 0.00009 0.00018 0.00008 0.00021 0.00056 0.00068 0.00006 0.00005 -0.00003 -0.00003 0.00005 -0.00012 -0.00007 -0.00024 -0.00013 0.00005 -0.00012 0.00005 -0.00055 -0.00067 -0.00010 0.00041 0.00028 0.00086 -0.00018 0.00009 -0.00129 -0.00036 0.00012 0.00004 -0.00003 -0.00048 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00003 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00009 -0.00003 -0.00007 0.00007 0.00026 0.00048 0.00011 -0.00080 0.00009 -0.00009 0.00008 0.00050 0.00009 -0.00018 -0.00003 0.00002 0.00010 -0.00009 -0.00001 -0.00002 0.00008 -0.00007 0.00003 -0.00017 0.00014 0.00002 -0.00010 0.00008 -0.00003 0.00003 0.00000 0.00000 0.00001 -0.00001 0.00019 -0.00031 0.00013 0.00010 -0.00026 0.00001 0.00014 0.00001 0.00000 -0.00014 -0.00033 -0.00040 -0.00058 0.00021 0.00002 -0.00195 -0.00181 -0.00151 -0.00136 -0.00254 -0.00240 0.00030 -0.00040 0.00087 0.00016 -0.00062 -0.00070 0.00012 0.00004 0.00008 0.00052 -0.00007 0.00037 -0.00011 0.00014 0.00005 0.00029 -0.00001 0.00004 -0.00046 -0.00041 0.00005 0.00002 -0.00019 -0.00023 0.00011 0.00004 0.00006 -0.00001 -0.00013 -0.00006 -0.00009 -0.00002 0.00184 0.00189 0.00175 0.00192 0.00198 0.00184 -0.00014 0.00031 -0.00122 -0.00034 0.00003 -0.00001 -0.00012 -0.00045 -0.00007 0.00003 -0.00020 -0.00002 0.00000 -0.00007 -0.00010 -0.00009 0.00000 -0.00003 0.00000 -0.00003 0.00025 0.00004 -0.00009 -0.00003 0.00022 0.00117 0.00028 -0.00205 0.00022 0.00032 0.00049 0.00021 -0.00002 -0.00026 -0.00048 0.00070 0.00018 -0.00010 -0.00008 0.00006 0.00012 -0.00018 0.00003 -0.00028 0.00025 0.00000 -0.00012 0.00011 0.00009 0.00000 -0.00009 -0.00010 0.00009 0.00001 0.00015 -0.00016 0.00001 -0.00016 0.00001 -0.00017 0.00003 -0.00012 0.00044 -0.00078 -0.00087 -0.00088 -0.00096 0.00023 0.00014 -0.00197 -0.00196 -0.00137 -0.00136 -0.00364 -0.00363 0.00109 0.00103 0.00145 0.00139 -0.00019 -0.00115 0.00007 -0.00089 -0.00022 -0.00024 -0.00023 -0.00025 0.00012 0.00045 0.00014 0.00047 0.00008 0.00025 0.00010 0.00027 0.00011 0.00007 -0.00022 -0.00026 0.00016 -0.00008 -0.00001 -0.00025 -0.00026 -0.00002 -0.00022 0.00003 0.00129 0.00122 0.00165 0.00233 0.00227 0.00270 3.13137 3.09031 4.37511 3.59348 2.38456 2.57611 1.99320 2.70614 1.93454 2.65430 2.65390 2.67298 2.06934 2.67403 2.07168 2.67386 2.06931 2.67507 2.06909 2.07007 2.84894 2.08579 2.07955 2.08993 2.08633 1.66169 1.87759 1.98637 1.86219 1.98788 1.71912 1.65629 1.83748 2.15230 2.00619 2.08607 2.04115 2.07278 2.16925 2.04943 2.09811 2.13555 2.04660 2.11966 2.11692 2.09729 2.08669 2.09921 2.09953 2.08415 2.09951 2.10422 2.08937 2.08959 2.06716 2.19944 2.01659 1.96549 1.91764 1.88275 1.91158 1.88875 1.89605 0.07962 -1.77522 -2.11152 2.31683 2.03166 0.17682 -2.33757 0.80169 -0.07887 3.06039 2.12781 -1.01611 -1.35218 1.49213 0.34931 -3.08957 -0.20303 2.93922 -3.03444 0.10780 3.12844 0.00057 -0.01069 -3.13855 -3.12921 0.01462 0.00987 -3.12948 0.00579 -3.13492 3.13334 -0.00737 -0.00418 3.13950 3.13518 -0.00433 -0.00078 3.13967 3.13993 -0.00281 -0.00005 -3.14050 3.13943 -0.00101 -2.64355 -0.50760 1.55655 0.49733 2.63329 -1.58575 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000251 0.000050 0.009007 0.002318 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.930092e-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 1 1 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 14 14 2 3 5 7 13 6 17 13 21 8 9 10 15 11 16 12 18 12 19 20 14 22 23 24 1.6571 1.6352 2.3159 1.9018 1.2618 1.3632 1.0548 1.4323 1.0238 1.4046 1.4045 1.4145 1.095 1.4151 1.0963 1.415 1.095 1.4156 1.0949 1.0954 1.5075 1.1037 1.1005 1.106 -DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0001|-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 A38 A39 2 2 2 3 3 5 1 1 6 5 5 13 1 1 8 7 7 10 7 7 11 8 8 12 9 9 12 10 10 11 4 4 6 13 13 13 22 22 23 1 1 1 1 1 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 14 14 14 3 5 7 5 7 7 6 17 17 13 21 21 8 9 9 10 15 15 11 16 16 12 18 18 12 19 19 11 20 20 6 14 14 22 23 24 23 24 24 119.525 95.1407 107.5617 113.928 106.6832 113.8783 98.4701 94.8863 105.2805 123.3329 114.974 119.4827 116.9387 118.7674 124.2937 117.4205 120.2063 122.3683 117.2599 121.4634 121.2767 120.1658 119.5651 120.2691 120.289 119.4129 120.298 120.5686 119.707 119.7244 118.4304 126.028 115.5414 112.6235 109.872 107.8836 109.5236 108.2247 108.6108 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 2 2 3 3 7 7 2 2 3 3 5 5 1 1 17 17 5 5 21 21 1 1 9 9 1 1 8 8 7 7 15 15 7 7 16 16 8 8 18 18 9 9 19 19 4 4 4 6 6 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 13 13 13 13 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 6 17 6 17 6 17 8 9 8 9 8 9 13 21 13 21 4 14 4 14 10 15 10 15 11 16 11 16 12 18 12 18 12 19 12 19 11 20 11 20 10 20 10 20 22 23 24 22 23 4.6067 -101.6627 -120.9308 132.7997 116.3923 10.1229 -133.8201 46.0458 -4.4404 175.4255 122.1232 -58.0109 -77.5366 85.4337 19.9306 -177.099 -11.6217 168.4706 -173.865 6.2274 179.2586 0.0464 -0.5991 -179.8113 -179.2976 0.8118 0.5577 -179.3328 0.3273 -179.632 179.5213 -0.4381 -0.2456 179.8763 179.6451 -0.2329 -0.0538 179.8944 179.9053 -0.1466 0.0117 -179.9365 179.8887 -0.0595 -151.5382 -29.1533 89.089 28.3614 150.7463 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 204.16219999999993 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-0.00775 0.00340 -0.00047 0.00724 -0.00393 0.01082 -0.02807 -0.00051 -0.00256 0.00506 -0.00267 -0.03263 0.00426 0.00405 -0.01956 0.00707 0.01330 -0.03780 0.09418 -0.13771 -0.05615 -0.02060 0.00075 0.00458 -0.00612 -0.02228 -0.00033 -0.00646 0.01383 0.01040 0.00045 0.02411 -0.00378 -0.01803 -0.00492 0.06925 -0.13198 -0.24742 0.65294 0.18447 -0.25195 -0.12362 -0.19619 -0.20776 -0.19418 0.04775 0.48259 -0.05300 -1.39776 -0.78579 -0.65482 0.63962 -0.44695 0.19910 -0.57463 -0.07875 0.02947 -0.68206 0.08859 0.18433 0.65036 0.62148 0.11630 -0.00979 0.11476 -0.07668 -0.11306 -0.32142 -0.06536 -0.04914 0.12568 -0.08515 -0.16116 0.15763 -0.07688 -0.32770 -0.19161 -0.09855 -0.27030 0.43973 -0.23723 0.06412 0.21253 0.81588 -0.14530 0.10257 -0.11330 -0.19733 0.26356 -0.31422 -0.20356 -0.07435 0.01962 0.45261 -0.23972 -0.13253 0.21179 0.20476 0.09404 -0.25972 0.44929 -0.86830 -0.06505 -0.41431 -0.70258 0.06026 -0.70570 -0.22786 0.48057 0.41214 0.34969 -0.72121 -1.39638 0.10320 0.76316 1.33199 0.59574 0.00597 -0.13365 -0.01863 0.19324 -0.56913 -0.03407 0.07803 -0.11901 0.13768 -0.17001 -0.03912 -0.00373 -0.00909 -0.03678 -0.03022 -0.06859 0.00861 0.01513 -0.13082 0.00972 -0.00571 0.00280 -0.02876 0.00717 -0.03062 0.01685 0.01368 -0.00740 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74091 1.22756 0.97505 1.00616 1.15635 0.38820 1.79816 1.80077 1.80077 0.20898 0.20802 0.20691 0.72775 0.75929 0.76358 0.47813 0.40663 0.20417 1.13253 0.85904 0.95885 1.01512 1.21523 1.21348 0.98432 0.45348 0.43765 0.27805 1.13253 0.85906 0.95651 1.02418 1.21044 1.13450 1.06868 0.44478 0.37759 0.35360 1.13244 0.85923 0.97089 0.84603 1.05109 1.28783 1.07175 0.34886 0.43762 0.22836 1.15949 0.83078 0.83991 0.83893 0.97215 0.99592 1.03893 0.26299 0.29354 0.26441 1.15931 0.83103 0.83592 0.73190 1.11919 0.90445 1.03282 0.39949 0.09987 0.21892 1.17421 0.81387 0.74959 0.53789 0.86119 0.86413 0.95647 0.17309 -0.00783 -0.02473 1.17438 0.81399 0.75932 0.51319 0.81456 0.86677 0.93410 0.14481 0.06407 0.11082 1.17438 0.81402 0.75565 0.54544 0.80342 0.87683 0.93700 0.12277 0.07915 0.16347 1.17438 0.81414 0.75792 0.51247 0.81254 0.87304 0.93730 0.13046 0.09592 0.11180 1.17438 0.81413 0.75644 0.51602 0.82011 0.86890 0.93433 0.17802 0.05874 0.08504 1.17442 0.81412 0.76040 0.52596 0.81096 0.88522 0.91342 0.19600 0.17218 -0.02850 1.17455 0.81415 0.80258 0.20632 0.77437 0.86951 0.84617 0.11313 0.06617 0.06102 1.17414 0.81433 0.72569 0.71131 0.92567 0.89597 0.93949 0.19315 0.17697 0.22433 0.50850 0.20524 0.50750 0.20315 0.47509 0.17769 0.51631 0.23483 0.51707 0.23831 0.51706 0.24134 0.48919 0.17801 0.50541 0.24154 0.50545 0.24677 0.50228 0.23284 1.5171 6.5917 1.2921 6.8863 -74.3505 -100.7336 -91.0221 -3.8092 1.5521 4.9656 14.3516 -12.0316 -2.3200 -3.8092 1.5521 4.9656 35.1944 107.8320 -23.4099 -0.7038 40.3313 9.6227 -12.6310 26.5460 -14.3325 10.4914 -1574.6080 -1542.0880 -565.0155 28.0452 97.5102 12.3749 68.5157 90.5317 102.4326 -459.9166 -351.3871 -368.4645 38.4035 16.8938 -19.8656 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.16219999999993 AuxInfo=1/0/N:12,10,11,8,9,7,2,3,1;14,13,5,6,4/E:(2,3)(4,5)(7,8);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.1,8.1,9.3;2.3,3.2,5.1/rA:24S3O1O1O1N2NC3C3C3C3C3C3C3CHHHHHHHHHH/rB:s1;s1;;;s5;s1;s7;s7;s8;s9;s10s11;s4s6;s13;s8;s9;s5;s10;s11;s12;s6;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.657122 0.000000 1.635156 2.844370 0.000000 3.599818 3.243709 5.193421 0.000000 2.315851 2.965963 3.332963 2.791561 0.000000 2.855094 2.684873 4.029280 2.316136 1.363224 0.000000 1.901768 2.874817 2.841814 3.925361 3.541962 4.210418 0.000000 2.830170 4.004195 3.025824 5.300345 4.577298 5.423822 1.404581 0.000000 2.856604 3.283882 4.135023 3.317493 3.948917 4.379660 1.404488 2.483633 0.000000 4.149706 5.162096 4.433104 6.045548 5.735744 6.568589 2.409049 1.414492 2.848938 0.000000 4.166932 4.631200 5.244958 4.430260 5.252422 5.745294 2.407411 2.845716 1.415072 2.458361 0.000000 4.674034 5.414101 5.362469 5.683952 6.013862 6.700469 2.772472 2.452449 2.455000 1.414991 1.415605 0.000000 3.420901 2.778829 4.883813 1.261840 2.460804 1.432263 4.322714 5.688590 4.051102 6.646053 5.327119 6.492712 0.000000 4.452053 3.317868 5.798613 2.470291 3.768209 2.487099 5.463889 6.831168 5.155353 7.793087 6.391129 7.602693 1.507463 0.000000 2.914971 4.235268 2.492354 5.943508 4.732802 5.651636 2.172473 1.095047 3.461698 2.204175 3.940198 3.459581 6.147124 7.258939 0.000000 2.983192 2.986968 4.505727 2.336683 3.623546 3.763059 2.186764 3.471839 1.096336 3.945162 2.194370 3.455909 3.158700 4.205197 4.355771 0.000000 2.625255 3.324714 3.858909 2.287408 1.054820 1.931051 3.257947 4.349891 3.375450 5.321287 4.566792 5.408109 2.464616 3.947978 4.714720 3.017959 0.000000 5.004580 6.089642 4.998732 7.120093 6.625810 7.530431 3.406616 2.174485 3.943962 1.095031 3.450346 2.182507 7.692697 8.842951 2.541197 5.040193 6.258116 0.000000 5.029633 5.280019 6.237322 4.550987 5.871823 6.223954 3.404360 3.940622 2.173260 3.450336 1.094912 2.183271 5.585357 6.555180 5.035090 2.522027 5.092264 4.354892 0.000000 5.769455 6.470125 6.416031 6.574200 7.052619 7.737473 3.867920 3.442342 3.444552 2.176812 2.177551 1.095449 7.460810 8.548425 4.367158 4.359811 6.391411 2.509828 2.511146 0.000000 3.214733 2.862077 4.087433 3.229195 2.021116 1.023750 4.843132 5.977456 5.173019 7.216517 6.572327 7.466758 2.131369 2.630975 6.058259 4.603284 2.842881 8.134263 7.100852 8.529378 0.000000 4.918280 3.853140 6.073813 3.325488 3.988163 2.625112 6.192464 7.512050 6.053225 8.577337 7.347153 8.503544 2.184199 1.103729 7.816154 5.161753 4.378263 9.597488 7.576682 9.484867 2.393080 0.000000 5.330212 4.214378 6.768334 2.674281 4.572858 3.364579 6.094501 7.492331 5.552599 8.322314 6.649164 7.955679 2.147407 1.100494 8.030654 4.507780 4.556487 9.400148 6.632321 8.823637 3.637288 1.800322 0.000000 4.255028 2.824736 5.534169 2.969747 4.164781 2.983324 5.240927 6.564445 4.989171 7.524473 6.213011 7.372198 2.125918 1.105959 6.972877 4.116217 4.404840 8.552600 6.421709 8.318738 3.011449 1.790219 1.791948 0.000000 1.0262445 0.4049210 0.3260797 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= 165 165 165 166 166 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 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= 5886 NPrTT= 29726 LenC2= 5357 LenP2D= 17597. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.09D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 166 166 166 166 166 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1042.37567691195 -1042.12973192680 0.245944985151 -1042.75670190562 -0.626969978819 -1042.79504538305 -0.038343477433 -1042.92794194619 -0.132896563136 -1042.94178566317 -0.013843716976 -1042.94393480320 -0.002149140038 -1042.94425000680 -0.000315203602 -1042.94427432282 -0.000024316013 -1042.94427672241 -0.000002399591 -1042.94425494867 0.000021773742 -1042.94425488766 0.000000061012 -1042.94425510885 -0.000000221198 -1042.94425523906 -0.000000130211 -1042.94425525776 -0.000000018696 -1042.94425525864 -0.000000000879 -1042.94425525867 -0.000000000036 -1042.94425525872 -0.000000000047 -1042.94425525872 0.000000000006 -1042.94425526 19 1.040698694580e+03 -4.589697048867e+03 1.437556951402e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288912. IVT= 105286 IEndB= 105286 NGot= 939524096 MDV= 838648505 LenX= 838648505 LenY= 838619840 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.96871932e-01 2.59336369e+00 5.08334700e-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 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.039921699 0.098336165 -0.038195384 0.006969179 -0.055155332 0.176961571 -0.053634119 -0.120515231 -0.138945361 -0.019326715 0.000072545 -0.062756415 0.034930777 0.017659272 -0.008590013 0.023798052 -0.005193401 0.003929176 -0.030269486 0.054822323 0.001499703 0.005616565 -0.006558338 -0.016336608 0.002423737 -0.008561758 0.016349046 -0.000252765 0.002086566 -0.007347426 -0.004010898 0.002716143 0.004950771 -0.006701195 0.009597988 0.000842488 0.007051624 -0.007567581 0.055703951 0.007125792 0.017051445 0.002966183 -0.000480606 -0.000412855 0.001190159 0.001041695 -0.000534370 -0.001587927 -0.008602025 -0.001181821 0.006040408 0.000188794 0.001099669 -0.003069360 -0.001571401 0.000824779 0.003611686 -0.001786201 0.002809784 -0.000074599 -0.003988822 0.007388590 -0.000051345 -0.001512948 -0.002964848 0.003312786 0.003993957 -0.002350855 0.000871606 -0.000924688 -0.003468879 -0.001275096 0.176961571 0.037092717 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1043.03681376203 -1043.03691252132 -0.000098759291 -1043.03681625238 0.000096268933 -1043.03691022761 -0.000093975226 -1043.03691736167 -0.000007134057 -1043.03692410876 -0.000006747096 -1043.03692238489 0.000001723869 -1043.03692427793 -0.000001893039 -1043.03692423465 0.000000043288 -1043.03692429925 -0.000000064608 -1043.03692430405 -0.000000004792 -1043.03692430455 -0.000000000500 -1043.03692430464 -0.000000000095 -1043.03692430464 -0.000000000001 -1043.03692430 14 1.038972352135e+03 -4.463864101948e+03 1.376455673332e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288912. IVT= 105286 IEndB= 105286 NGot= 939524096 MDV= 838648505 LenX= 838648505 LenY= 838619840 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= 14196 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 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 -88.257957 -18.781706 -18.767493 -18.763881 -14.101920 -14.075157 -10.043300 -9.961812 -9.934891 -9.934486 -9.931844 -9.931629 -9.931141 -9.925202 -7.851544 -5.872286 -5.870199 -5.866247 -1.006552 -0.954904 -0.940153 -0.868828 -0.805736 -0.759915 -0.713757 -0.702153 -0.680384 -0.625933 -0.588767 -0.572665 -0.547353 -0.491838 -0.487760 -0.463440 -0.452052 -0.431015 -0.430590 -0.412237 -0.402079 -0.399862 -0.393812 -0.388134 -0.378628 -0.358797 -0.346190 -0.338930 -0.328044 -0.309594 -0.284294 -0.257144 -0.252821 -0.250689 -0.244159 -0.240178 -0.234841 -0.216168 -0.141964 -0.077542 -0.062056 -0.054261 -0.028515 -0.004360 0.009439 0.040703 0.062239 0.079165 0.094023 0.103858 0.112345 0.117256 0.127001 0.135667 0.149201 0.150033 0.153620 0.164356 0.200651 0.204124 0.211858 0.233943 0.243718 0.247305 0.260761 0.262118 0.281729 0.301129 0.314335 0.316602 0.322743 0.334514 0.344790 0.359383 0.361937 0.372911 0.378791 0.383458 0.397102 0.400641 0.406138 0.420566 0.441022 0.446186 0.452670 0.460285 0.478295 0.504942 0.524569 0.529841 0.552801 0.567439 0.582608 0.593364 0.600563 0.623431 0.631811 0.645089 0.654302 0.668523 0.704143 0.721259 0.752206 0.761702 0.788048 0.806857 0.816457 0.836727 0.848681 0.879365 0.890332 0.913632 0.930180 0.941782 0.959910 0.992857 0.996556 1.020447 1.034724 1.059684 1.094608 1.107739 1.157834 1.176518 1.251487 1.269226 1.290844 1.351126 1.426803 1.468974 1.580749 1.673469 5.074001 5.105023 5.191854 7.357018 22.256056 22.358824 22.512726 22.531493 22.590198 22.612614 22.652073 22.753895 31.332090 31.442894 41.401956 41.442928 41.517926 191.592175 121.097521 29.117165 29.119908 29.119220 22.045388 22.049232 15.958404 15.953893 15.954729 15.954631 15.956231 15.955928 15.956260 15.954907 18.403440 17.464937 17.470506 17.477039 2.283494 2.560983 2.492933 2.863498 1.535790 1.862335 1.789423 1.627935 1.647863 2.493786 1.650306 1.490142 1.819415 1.403281 1.519622 1.618678 1.401350 1.525406 1.542433 1.348800 1.395674 1.539272 1.509442 2.392536 1.708892 1.367464 1.373779 1.515588 1.422812 2.005946 1.906794 1.448957 1.977674 1.531864 2.144154 2.231337 2.319303 2.207878 2.619644 1.980750 1.406314 2.219543 2.736094 2.699037 2.684167 1.483221 1.580695 1.765604 1.507049 1.343042 1.723701 1.191353 1.204061 1.296809 1.449318 1.352837 1.481920 1.518153 0.987899 1.308881 1.654900 1.329946 1.235783 1.353215 1.322194 1.361686 1.953174 1.612257 1.797255 1.404895 1.563856 1.824278 1.721068 1.834785 2.143120 1.640799 1.703928 1.893602 2.374673 1.831401 2.046327 2.341695 2.135857 1.960913 2.474867 1.858037 2.971458 2.103456 2.124481 2.407345 2.327303 2.399062 2.223637 3.237030 2.402126 2.245456 2.184478 2.247795 2.053580 2.609351 2.859416 2.606130 2.666363 2.652169 2.784210 2.726179 2.804792 2.941074 2.821412 2.722266 2.924394 3.014692 2.931432 2.828558 2.955607 3.087735 2.915376 2.992297 2.939400 2.701860 2.696323 2.623569 2.756615 2.702716 2.945178 3.480691 3.873586 2.936679 4.383429 3.010075 4.640889 5.158129 13.854540 13.855518 13.853636 29.722351 57.408389 57.407172 57.407367 57.406005 57.385896 57.394718 57.395014 57.382744 80.099446 80.046056 105.857684 105.853261 105.844982 495.313157 1.038972352135D+03 PT4861.100S 2018-04-11T01:26:41.000+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 N N C C C C C C C C H H H H H H H H H H 1.142603 -0.547736 -0.561876 -0.234119 -0.497040 -0.332901 -0.097896 -0.196019 -0.272131 -0.219963 -0.206104 -0.224186 0.272029 -0.781052 0.286260 0.289344 0.347216 0.248857 0.244614 0.241601 0.332798 0.253053 0.247771 0.264878 0.00000 -14.07516 -10.04330 -9.96181 -9.93489 -9.93449 -9.93184 -9.93163 -9.93114 -9.92520 -7.85154 -5.87229 -5.87020 -5.86625 -1.00655 -0.95490 -0.94015 -0.86883 -0.80574 -0.75992 -0.71376 -0.70215 -0.68038 -0.62593 -0.58877 -0.57267 -0.54735 -0.49184 -0.48776 -0.46344 -0.45205 -0.43102 -0.43059 -0.41224 -0.40208 -0.39986 -0.39381 -0.38813 -0.37863 -0.35880 -0.34619 -0.33893 -0.32804 -0.30959 -0.28429 -0.25714 -0.25282 -0.25069 -0.24416 -0.24018 -0.23484 -0.21617 -0.14196 -0.07754 -0.06206 -0.05426 -0.02852 -0.00436 0.00944 0.04070 0.06224 0.07917 0.09402 0.10386 0.11235 0.11726 0.12700 0.13567 0.14920 0.15003 0.15362 0.16436 0.20065 0.20412 0.21186 0.23394 0.24372 0.24731 0.26076 0.26212 0.28173 0.30113 0.31433 0.31660 0.32274 0.33451 0.34479 0.35938 0.36194 0.37291 0.37879 0.38346 0.39710 0.40064 0.40614 0.42057 0.44102 0.44619 0.45267 0.46028 0.47830 0.50494 0.52457 0.52984 0.55280 0.56744 0.58261 0.59336 0.60056 0.62343 0.63181 0.64509 0.65430 0.66852 0.70414 0.72126 0.75221 0.76170 0.78805 0.80686 0.81646 0.83673 0.84868 0.87936 0.89033 0.91363 0.93018 0.94178 0.95991 0.99286 0.99656 1.02045 1.03472 1.05968 1.09461 1.10774 1.15783 1.17652 1.25149 1.26923 1.29084 1.35113 1.42680 1.46897 1.58075 1.67347 5.07400 5.10502 5.19185 7.35702 22.25606 22.35882 22.51273 22.53149 22.59020 22.61261 22.65207 22.75390 31.33209 31.44289 41.40196 41.44293 41.51793 191.59217 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 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6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74112 1.22724 0.97919 1.00450 1.15095 0.64401 1.79748 1.79533 1.79727 0.20994 0.20914 0.20945 0.69550 0.68055 0.69868 0.52797 0.34954 0.42461 1.13286 0.85896 0.97600 1.01959 1.13437 1.21217 0.90531 0.46427 0.51104 0.34337 1.13288 0.85890 0.98249 1.01746 1.17908 0.88785 1.18452 0.47436 0.32715 0.49168 1.13253 0.85917 0.97354 0.86718 1.05430 1.11802 1.20342 0.32153 0.31588 0.41478 1.16026 0.82988 0.92192 0.90806 0.80207 1.08004 0.88075 0.18175 0.26642 0.24803 1.15933 0.83100 0.85064 0.69114 1.02415 1.01963 1.01247 0.26810 0.24629 0.21645 1.17449 0.81391 0.75162 0.60968 0.82334 0.88903 0.84527 -0.00625 -0.03189 0.23303 1.17440 0.81407 0.75677 0.54509 0.88550 0.96147 0.76325 -0.04591 0.19535 0.19959 1.17439 0.81404 0.75714 0.55006 0.95419 0.89493 0.76364 0.15155 -0.03868 0.20663 1.17443 0.81416 0.75831 0.52285 0.92327 0.90689 0.76977 0.12439 -0.01861 0.22942 1.17443 0.81415 0.75843 0.52550 0.89645 0.93526 0.76796 -0.03735 0.16242 0.22294 1.17444 0.81417 0.75983 0.52333 0.92466 0.91449 0.75678 0.10099 0.03574 0.21028 1.17466 0.81408 0.80770 0.21777 0.79770 0.80318 0.83748 0.10993 0.04814 0.08002 1.17416 0.81437 0.72767 0.71083 0.90928 0.95504 0.88756 0.17290 0.23195 0.16761 0.50504 0.19802 0.50389 0.18689 0.48918 0.21273 0.51388 0.24393 0.51391 0.24382 0.51448 0.24849 0.48878 0.15684 0.50659 0.26864 0.50338 0.23704 0.49686 0.21061 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 N N C C C C C C C C H H H H H H H H H H 0.857521 -0.557928 -0.536366 -0.260340 -0.279184 -0.319191 -0.102238 -0.249587 -0.227893 -0.204868 -0.220186 -0.214707 0.309342 -0.751378 0.296946 0.309222 0.298088 0.242194 0.242271 0.237026 0.354373 0.224776 0.259577 0.292529 0.00000 3.12101206e-01 1.32765474e+00 1.24419074e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7933 3.3746 0.0316 3.4667 -59.7522 -98.6888 -93.4481 -4.7371 8.5746 1.1054 24.2108 -14.7258 -9.4850 -4.7371 8.5746 1.1054 6.7785 4.5992 0.6708 -23.1609 -7.9768 12.2430 2.1511 -1.7665 7.0142 -0.0431 -2498.3339 -1103.7860 -433.0792 -5.4783 -56.0245 -14.2055 -58.7700 -211.2191 -58.0400 -613.6051 -579.5073 -253.5468 -0.2111 -64.6589 54.9469 0 -1043.0369243 6.719E-9 9.108E-5 18.0001327,-10.9482368,-7.051896,-3.5218872,6.3750083,0.8218696 C01 [X(C8H10N2O3S1)] 0.3121012 1.3276547 0.0124419 @ 0.000016208 0.000385444 0.000245826 -0.000056369 -0.000022210 -0.000019410 -0.000051310 -0.000241275 -0.000059215 -0.000095104 0.000093721 0.000034740 0.000046308 -0.000063732 -0.000014716 -0.000033576 0.000194965 0.000127599 0.000121296 0.000016297 0.000010447 0.000005314 0.000029903 -0.000020491 -0.000031101 -0.000033245 0.000025715 0.000002504 0.000060500 0.000007927 0.000014538 -0.000045413 -0.000027112 -0.000015678 -0.000013025 0.000003659 0.000090431 -0.000298110 -0.000281096 0.000010921 0.000080773 0.000111382 -0.000023297 0.000004213 0.000003422 0.000000108 -0.000039602 -0.000041170 0.000025621 -0.000026753 0.000028606 0.000005025 -0.000013247 0.000010510 0.000001215 0.000007577 -0.000014176 0.000014223 0.000008114 -0.000009507 -0.000036264 -0.000030322 -0.000067415 -0.000005895 -0.000015697 0.000009464 -0.000008654 -0.000010415 -0.000039447 0.000003537 -0.000028460 -0.000025546 204.16219999999993 AuxInfo=1/0/N:12,10,11,8,9,7,2,3,1;14,13,5,6,4/E:(2,3)(4,5)(7,8);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.1,8.1,9.3;2.3,3.2,5.1/rA:24S3O1O1O1N2NC3C3C3C3C3C3C3CHHHHHHHHHH/rB:s1;s1;;;s5;s1;s7;s7;s8;s9;s10s11;s4s6;s13;s8;s9;s5;s10;s11;s12;s6;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000291557 EM64L-G09RevD.01 11-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C8H10N2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 204.16219999999993 0 1 AuxInfo=1/0/N:12,10,11,8,9,7,2,3,1;14,13,5,6,4/E:(2,3)(4,5)(7,8);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.1,8.1,9.3;2.3,3.2,5.1/rA:24S3O1O1O1N2NC3C3C3C3C3C3C3CHHHHHHHHHH/rB:s1;s1;;;s5;s1;s7;s7;s8;s9;s10s11;s4s6;s13;s8;s9;s5;s10;s11;s12;s6;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31573.inp" -scrdir="/scratch/" chk=000291557-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 000291557 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 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000424 0.000103 0.047714 0.015873 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.900928e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1005.3991332805 168 388 168 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 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 0 204.16219999999993 AuxInfo=1/0/N:12,10,11,8,9,7,2,3,1;14,13,5,6,4/E:(2,3)(4,5)(7,8);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.1,8.1,9.3;2.3,3.2,5.1/rA:24S3O1O1O1N2NC3C3C3C3C3C3C3CHHHHHHHHHH/rB:s1;s1;;;s5;s1;s7;s7;s8;s9;s10s11;s4s6;s13;s8;s9;s5;s10;s11;s12;s6;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.657122 0.000000 1.635155 2.844370 0.000000 3.599819 3.243709 5.193421 0.000000 2.315851 2.965963 3.332963 2.791561 0.000000 2.855094 2.684872 4.029280 2.316137 1.363224 0.000000 1.901768 2.874817 2.841814 3.925361 3.541961 4.210417 0.000000 2.830170 4.004195 3.025824 5.300345 4.577297 5.423822 1.404581 0.000000 2.856604 3.283881 4.135024 3.317493 3.948917 4.379659 1.404488 2.483633 0.000000 4.149706 5.162095 4.433104 6.045548 5.735744 6.568589 2.409049 1.414492 2.848938 0.000000 4.166933 4.631200 5.244958 4.430260 5.252422 5.745294 2.407412 2.845716 1.415072 2.458360 0.000000 4.674035 5.414102 5.362469 5.683952 6.013862 6.700469 2.772473 2.452449 2.455001 1.414991 1.415605 0.000000 3.420902 2.778830 4.883813 1.261842 2.460805 1.432263 4.322714 5.688591 4.051102 6.646054 5.327119 6.492713 0.000000 4.452053 3.317868 5.798613 2.470291 3.768209 2.487099 5.463889 6.831168 5.155352 7.793087 6.391128 7.602693 1.507462 0.000000 2.914971 4.235267 2.492354 5.943508 4.732802 5.651636 2.172473 1.095047 3.461698 2.204175 3.940199 3.459581 6.147124 7.258939 0.000000 2.983192 2.986968 4.505728 2.336683 3.623546 3.763059 2.186765 3.471839 1.096336 3.945162 2.194370 3.455910 3.158701 4.205197 4.355772 0.000000 2.625255 3.324713 3.858909 2.287408 1.054820 1.931050 3.257947 4.349891 3.375450 5.321287 4.566792 5.408109 2.464616 3.947978 4.714721 3.017959 0.000000 5.004580 6.089642 4.998732 7.120093 6.625810 7.530431 3.406616 2.174485 3.943963 1.095032 3.450347 2.182508 7.692698 8.842951 2.541197 5.040194 6.258117 0.000000 5.029633 5.280019 6.237322 4.550987 5.871823 6.223954 3.404360 3.940622 2.173260 3.450336 1.094912 2.183271 5.585358 6.555179 5.035090 2.522027 5.092264 4.354892 0.000000 5.769455 6.470125 6.416031 6.574199 7.052618 7.737473 3.867921 3.442342 3.444553 2.176812 2.177551 1.095448 7.460810 8.548425 4.367158 4.359811 6.391411 2.509828 2.511146 0.000000 3.214733 2.862078 4.087434 3.229196 2.021116 1.023750 4.843132 5.977456 5.173019 7.216518 6.572328 7.466759 2.131369 2.630975 6.058259 4.603284 2.842881 8.134264 7.100853 8.529378 0.000000 4.918280 3.853141 6.073813 3.325489 3.988163 2.625112 6.192463 7.512051 6.053224 8.577337 7.347153 8.503544 2.184198 1.103729 7.816154 5.161753 4.378263 9.597488 7.576682 9.484867 2.393081 0.000000 5.330212 4.214378 6.768334 2.674282 4.572858 3.364579 6.094501 7.492331 5.552599 8.322314 6.649164 7.955679 2.147406 1.100494 8.030654 4.507780 4.556487 9.400148 6.632321 8.823637 3.637288 1.800322 0.000000 4.255028 2.824737 5.534169 2.969748 4.164781 2.983324 5.240927 6.564445 4.989171 7.524473 6.213011 7.372199 2.125918 1.105959 6.972877 4.116217 4.404840 8.552601 6.421709 8.318738 3.011449 1.790219 1.791948 0.000000 C8H10N2O3S 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 0 204.16219999999993 AuxInfo=1/0/N:12,10,11,8,9,7,2,3,1;14,13,5,6,4/E:(2,3)(4,5)(7,8);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.1,8.1,9.3;2.3,3.2,5.1/rA:24S3O1O1O1N2NC3C3C3C3C3C3C3CHHHHHHHHHH/rB:s1;s1;;;s5;s1;s7;s7;s8;s9;s10s11;s4s6;s13;s8;s9;s5;s10;s11;s12;s6;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.0262444 0.4049210 0.3260797 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= 5886 NPrTT= 29726 LenC2= 5357 LenP2D= 17597. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.09D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 166 166 166 166 166 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1042.45280743421 -1042.53933261900 -0.086525184782 -1042.39771976028 0.141612858718 -1040.81236683916 1.585352921117 -1040.81239914839 -0.000032309225 -1036.82810144084 3.984297707547 -1038.78548135621 -1.957379915374 -1032.68316722537 6.102314130846 -1042.46261749365 -9.779450268286 -1041.71784572817 0.744771765484 -1042.91418604032 -1.196340312147 -1042.93104078091 -0.016854740595 -1043.03060167905 -0.099560898138 -1043.02428932577 0.006312353276 -1043.03627737037 -0.011988044598 -1043.03680529979 -0.000527929419 -1043.03686377628 -0.000058476496 -1043.03687290087 -0.000009124584 -1043.03687733787 -0.000004437002 -1043.03687817546 -0.000000837589 -1043.03687823969 -0.000000064236 -1043.03687824952 -0.000000009823 -1043.03687825083 -0.000000001311 -1043.03687825093 -0.000000000106 -1043.03687825098 -0.000000000047 -1043.03687825 25 1.038972530014e+03 -4.463864291510e+03 1.376455749964e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289188. IVT= 105562 IEndB= 105562 NGot= 939524096 MDV= 838648229 LenX= 838648229 LenY= 838619564 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= 14196 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= 939523684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103190899. 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= 14196 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= 8.36D-15 1.33D-09 XBig12= 8.61D+02 2.36D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 8.36D-15 1.33D-09 XBig12= 3.95D+02 3.83D+00. 72 vectors produced by pass 2 Test12= 8.36D-15 1.33D-09 XBig12= 1.65D+00 2.10D-01. 72 vectors produced by pass 3 Test12= 8.36D-15 1.33D-09 XBig12= 1.21D-03 3.03D-03. 56 vectors produced by pass 4 Test12= 8.36D-15 1.33D-09 XBig12= 1.49D-07 4.04D-05. 9 vectors produced by pass 5 Test12= 8.36D-15 1.33D-09 XBig12= 2.61D-11 6.65D-07. 3 vectors produced by pass 6 Test12= 8.36D-15 1.33D-09 XBig12= 4.51D-15 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 356 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 214.385 -8.737 147.688 3.213 -0.665 85.181 464.044 -95.770 399.049 55.358 -28.968 247.284 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1076.600S 2018-04-11T01:31:17.000+02:00 -88.25795 -18.78170 -18.76747 -18.76387 -14.10192 -14.07516 -10.04330 -9.96182 -9.93490 -9.93449 -9.93185 -9.93164 -9.93115 -9.92520 -7.85154 -5.87228 -5.87019 -5.86624 -1.00655 -0.95490 -0.94015 -0.86882 -0.80574 -0.75991 -0.71376 -0.70216 -0.68038 -0.62593 -0.58877 -0.57267 -0.54736 -0.49184 -0.48776 -0.46344 -0.45205 -0.43102 -0.43059 -0.41224 -0.40208 -0.39986 -0.39381 -0.38813 -0.37863 -0.35880 -0.34619 -0.33893 -0.32805 -0.30959 -0.28429 -0.25714 -0.25282 -0.25069 -0.24415 -0.24017 -0.23483 -0.21616 -0.14196 -0.07755 -0.06206 -0.05426 -0.02851 -0.00436 0.00947 0.04071 0.06224 0.07916 0.09402 0.10385 0.11234 0.11725 0.12700 0.13567 0.14921 0.15003 0.15363 0.16435 0.20065 0.20411 0.21185 0.23396 0.24371 0.24729 0.26076 0.26210 0.28172 0.30113 0.31431 0.31658 0.32275 0.33448 0.34479 0.35937 0.36194 0.37289 0.37877 0.38344 0.39712 0.40057 0.40612 0.42054 0.44103 0.44616 0.45268 0.46024 0.47832 0.50494 0.52459 0.52984 0.55281 0.56744 0.58262 0.59336 0.60056 0.62342 0.63183 0.64512 0.65430 0.66852 0.70414 0.72123 0.75221 0.76171 0.78805 0.80687 0.81646 0.83675 0.84865 0.87935 0.89033 0.91361 0.93018 0.94179 0.95992 0.99289 0.99656 1.02044 1.03469 1.05968 1.09460 1.10773 1.15782 1.17651 1.25150 1.26922 1.29083 1.35111 1.42680 1.46897 1.58078 1.67347 5.07401 5.10504 5.19187 7.35704 22.25605 22.35882 22.51272 22.53149 22.59020 22.61261 22.65207 22.75389 31.33209 31.44289 41.40197 41.44294 41.51793 191.59219 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 N N C C C C C C C C H H H H H H H H H H 0.857827 -0.558010 -0.536387 -0.260363 -0.279205 -0.319221 -0.102421 -0.249623 -0.227740 -0.204826 -0.220238 -0.214738 0.309407 -0.751419 0.296961 0.309100 0.298096 0.242173 0.242299 0.237037 0.354382 0.224791 0.259586 0.292535 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 S O O O N N C C C C C C C C 0.857827 -0.558010 -0.536387 -0.260363 0.018890 0.035161 -0.102421 0.047338 0.081360 0.037346 0.022060 0.022299 0.309407 0.025494 0.00000 2.67787608e-01 -1.30859633e+00 2.76631643e-01 2.14384572e+02 -8.73703130e+00 1.47687955e+02 3.21320590e+00 -6.65434092e-01 8.51814001e+01 -11.4702 -5.9516 0.0011 0.0014 0.0016 5.6963 36.3146 51.4262 60.0989 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 36.2293 51.3835 60.0732 73.4490 98.5241 112.0272 129.6567 148.2494 174.5884 239.4641 249.6567 293.4606 310.5758 358.2920 382.8613 403.8019 414.3340 450.7699 495.4446 568.0212 601.2601 637.6093 649.7980 677.4176 687.7095 757.6177 767.7145 846.4170 852.8248 895.1155 935.6353 962.0358 972.6332 984.9729 986.7571 1004.2172 1006.1377 1030.8764 1041.3084 1077.5754 1147.6948 1171.9126 1182.0206 1207.0411 1306.3911 1337.9943 1381.7943 1382.7394 1435.0240 1446.2364 1452.0613 1461.2437 1488.5086 1572.8718 1599.4065 1633.1153 2996.1284 3086.9921 3128.4145 3131.5537 3138.8120 3150.5930 3161.3172 3172.5046 3193.7789 3534.9101 4.0243 4.6292 6.2682 4.7380 1.0798 9.5192 6.0086 8.2487 5.9807 7.9244 7.3546 4.0513 7.3928 5.3572 6.1166 2.9212 4.9917 5.4366 4.5963 3.1872 6.4785 3.8696 6.9121 1.4233 2.5429 1.3712 14.4577 1.7896 1.7031 9.8048 1.3438 1.2836 4.8675 1.5543 1.7104 1.4173 3.8604 1.6266 2.0239 1.5618 3.8260 1.0681 1.1278 2.9408 1.2943 1.5433 7.8925 1.2288 2.2446 1.0876 1.9838 1.0702 1.2783 5.7136 6.8539 5.3579 1.0374 1.0975 1.0997 1.0887 1.0880 1.0914 1.0961 1.1014 1.0722 1.0792 0.0031 0.0072 0.0133 0.0151 0.0062 0.0704 0.0595 0.1068 0.1074 0.2677 0.2701 0.2056 0.4201 0.4052 0.5283 0.2806 0.5049 0.6509 0.6647 0.6059 1.3799 0.9269 1.7196 0.3848 0.7086 0.4637 5.0205 0.7554 0.7298 4.6286 0.6931 0.7000 2.7130 0.8884 0.9813 0.8421 2.3025 1.0185 1.2930 1.0685 2.9692 0.8643 0.9284 2.5244 1.3015 1.6278 8.8787 1.3842 2.7233 1.3403 2.4645 1.3464 1.6688 8.3281 10.3301 8.4193 5.4869 6.1619 6.3412 6.2903 6.3157 6.3827 6.4541 6.5315 6.4435 7.9453 1.4213 1.9043 3.0970 1.4338 0.4678 1.7357 8.3840 20.5825 0.7538 5.4985 17.8804 7.3735 4.5713 7.5203 12.0020 0.9908 36.1261 9.4167 58.1945 4.5000 0.1404 5.7022 2.1852 52.2425 25.4961 79.4201 63.2708 11.6679 15.8577 66.5777 5.6539 65.1044 5.1488 4.8369 21.6190 0.0359 2.0950 8.3983 18.1973 10.3639 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