Gaussian 09 GINC-KIMIK2020 CBGUSER 000087999 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 172.09389999999996 0 1 AuxInfo=1/0/N:13,12,10,9,11,8,6,7,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1/rA:23OOOO1C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;s1;s2s5;s3s5;s7;s6;s8s9;s4s8;s1;s2;s9;s10;s11;s12;s12;s12;s3;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6942.inp" -scrdir="/scratch/" chk=000087999.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000087999 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 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 (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 1 1 2 2 3 3 4 5 5 6 7 8 8 9 9 10 11 12 12 12 13 13 13 5 12 6 13 7 20 11 6 7 9 8 10 11 10 14 15 16 17 18 19 21 22 23 1.3637 1.4256 1.3623 1.4262 1.3643 0.973 1.2329 1.3949 1.3948 1.3949 1.3949 1.3949 1.4563 1.3949 1.0845 1.0872 1.1034 1.0937 1.0957 1.094 1.0953 1.0953 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 7 1 1 6 2 2 5 3 3 5 7 7 10 6 6 10 8 8 9 4 4 8 1 1 1 17 17 18 2 2 2 21 21 22 1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 12 13 20 6 7 7 5 9 9 5 8 8 10 11 11 10 14 14 9 15 15 8 16 16 17 18 19 18 19 19 21 22 23 22 23 23 116.9728 117.0243 108.4371 119.9299 120.0686 120.0014 120.6015 119.3982 120.0002 119.7141 120.2821 120.0038 119.9948 120.958 119.0472 119.9948 124.066 115.9392 120.005 120.8904 119.1046 123.0129 120.2489 116.7383 110.0509 112.2183 107.9141 110.3884 107.9916 108.1352 111.6402 111.6165 107.0917 112.41 106.8509 106.8463 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 5 5 5 13 13 6 6 6 20 20 1 1 7 7 1 1 6 6 2 2 5 5 3 3 5 5 7 7 11 11 7 7 10 10 6 6 14 14 1 1 1 1 1 2 2 2 2 2 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 5 5 12 12 12 6 6 13 13 13 7 7 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 10 10 10 10 6 7 17 18 19 5 9 21 22 23 5 8 2 9 2 9 3 8 3 8 10 14 10 14 10 11 10 11 9 15 9 15 4 16 4 16 8 15 8 15 -60.0025 119.9112 95.9404 -27.4051 -146.4435 -179.9958 0.1271 63.309 -63.4448 179.9413 -0.0465 179.9186 0.0427 179.9192 -179.871 0.0054 0.0559 -179.9093 179.9695 0.0043 179.8627 -0.1026 -0.0152 -179.9805 -179.9693 0.0674 -0.0043 -179.9676 -0.0054 -179.996 179.9586 -0.032 -0.0686 179.9491 179.9677 -0.0146 0.0152 -179.9941 179.9833 -0.026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 109 138 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4851 NPrTT= 25056 LenC2= 4552 LenP2D= 15852. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 3.09D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00253 0.00748 0.01341 0.01348 0.01901 0.02149 0.02157 0.02157 0.02159 0.02162 0.02164 0.02187 0.02245 0.02407 0.02729 0.07078 0.10237 0.10409 0.10739 0.10788 0.12924 0.15959 0.16000 0.16006 0.16008 0.16017 0.16114 0.16160 0.16813 0.17019 0.21283 0.22481 0.22791 0.24568 0.24893 0.24975 0.25459 0.25568 0.28799 0.33266 0.33823 0.34191 0.34205 0.34252 0.34307 0.34385 0.34964 0.35150 0.35991 0.37156 0.40222 0.42206 0.43005 0.43704 0.46637 0.47486 0.48948 0.49679 0.52061 0.53687 0.54314 0.57842 0.90038 RFO step: Lambda=-2.46204869D-07. 1 2 3 0.00175725 0.00000334 0.00000000 0.00000177 0.00000013 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.67208 2.80059 2.64331 2.77572 2.61470 1.89231 2.37889 2.68008 2.68830 2.68620 2.69776 2.68742 2.79399 2.65324 2.06518 2.07320 2.12438 2.08072 2.09106 2.07924 2.08999 2.09075 2.07765 2.04838 2.05276 1.86282 2.18702 1.98720 2.10573 2.02879 2.17197 2.08241 2.05891 2.12138 2.10290 2.04963 2.18369 2.04987 2.08361 2.10612 2.09341 2.14159 2.05844 2.08315 2.23182 2.09619 1.95516 1.92070 1.92680 1.83288 1.92482 1.93272 1.92416 1.93634 1.94091 1.83188 1.91866 1.91707 1.91731 -0.98221 2.24568 1.12588 -1.00282 -3.07657 -3.09159 0.04555 1.04187 -1.09938 3.11152 0.03913 -3.09958 0.05155 -3.08583 3.10139 -0.03599 -0.04777 3.09098 -3.10751 0.03123 -3.11683 0.01420 0.02018 -3.13198 3.12837 -0.01412 -0.01027 3.13042 -0.00548 3.13956 3.13694 -0.00120 -0.00735 3.13569 3.13335 -0.00680 0.00048 3.13858 -3.13063 0.00747 0.00007 0.00022 -0.00002 0.00011 -0.00006 -0.00006 -0.00003 -0.00003 0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00003 -0.00003 -0.00003 0.00000 -0.00004 -0.00004 0.00001 -0.00005 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00008 -0.00007 -0.00002 -0.00002 0.00002 0.00000 0.00001 -0.00003 0.00002 0.00002 0.00003 -0.00005 -0.00002 0.00003 0.00000 -0.00002 0.00000 0.00002 -0.00003 -0.00002 -0.00001 0.00005 0.00001 0.00001 -0.00002 -0.00003 -0.00001 0.00006 0.00000 0.00000 -0.00002 -0.00004 0.00003 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00039 0.00067 0.00008 0.00039 0.00008 0.00008 -0.00004 -0.00009 -0.00025 -0.00001 0.00005 -0.00004 -0.00013 -0.00008 -0.00005 0.00001 -0.00005 -0.00003 -0.00013 -0.00004 -0.00005 -0.00004 -0.00009 -0.00067 -0.00026 -0.00016 -0.00039 0.00027 0.00010 -0.00005 0.00008 -0.00002 -0.00001 0.00005 -0.00004 -0.00003 0.00002 0.00001 -0.00005 -0.00004 0.00010 0.00004 -0.00009 0.00005 -0.00010 -0.00007 0.00017 -0.00034 -0.00013 0.00016 0.00012 0.00004 0.00015 -0.00014 -0.00012 -0.00019 0.00012 0.00016 0.00015 -0.00195 -0.00176 0.00309 0.00325 0.00305 0.00036 0.00048 -0.00016 -0.00014 -0.00015 0.00047 0.00048 0.00031 0.00020 0.00011 0.00000 -0.00005 -0.00006 0.00016 0.00015 -0.00021 -0.00016 -0.00009 -0.00004 -0.00022 -0.00021 -0.00021 -0.00020 0.00013 0.00006 0.00011 0.00004 -0.00055 -0.00016 -0.00054 -0.00014 0.00002 0.00009 -0.00002 0.00004 -0.00001 0.00020 -0.00008 0.00012 -0.00010 -0.00010 0.00002 0.00000 0.00009 0.00001 -0.00005 0.00001 0.00008 0.00011 0.00002 -0.00003 -0.00002 0.00000 0.00002 0.00001 -0.00006 -0.00007 0.00008 -0.00044 0.00016 0.00008 -0.00007 0.00001 0.00010 0.00015 -0.00006 -0.00009 0.00001 0.00004 -0.00006 0.00003 -0.00011 0.00008 0.00004 0.00022 -0.00026 -0.00002 0.00010 -0.00008 -0.00002 0.00006 -0.00005 -0.00005 0.00000 -0.00040 0.00036 0.00003 0.00003 -0.00006 -0.00008 0.00004 0.00027 -0.00008 -0.00009 -0.00111 -0.00171 -0.00053 -0.00094 -0.00075 0.00049 0.00060 -0.00042 -0.00066 -0.00053 0.00013 0.00054 -0.00032 -0.00042 0.00031 0.00021 0.00077 0.00037 0.00021 -0.00019 -0.00020 -0.00010 -0.00008 0.00001 -0.00038 -0.00026 0.00004 0.00016 0.00009 0.00012 -0.00001 0.00002 -0.00022 -0.00028 -0.00011 -0.00016 -0.00007 -0.00010 -0.00017 -0.00020 0.00038 0.00087 0.00001 0.00051 -0.00002 -0.00002 -0.00002 -0.00009 -0.00016 0.00000 0.00000 -0.00004 -0.00005 0.00003 -0.00002 -0.00002 -0.00007 -0.00003 -0.00011 -0.00003 -0.00011 -0.00011 -0.00001 -0.00110 -0.00010 -0.00008 -0.00045 0.00028 0.00020 0.00010 0.00001 -0.00011 0.00001 0.00009 -0.00010 0.00000 -0.00009 0.00009 -0.00001 0.00018 -0.00017 0.00002 0.00001 -0.00003 -0.00012 0.00000 0.00013 -0.00039 -0.00013 -0.00025 0.00048 0.00007 0.00018 -0.00020 -0.00020 -0.00015 0.00039 0.00008 0.00006 -0.00306 -0.00346 0.00256 0.00231 0.00231 0.00085 0.00108 -0.00058 -0.00080 -0.00068 0.00060 0.00102 -0.00001 -0.00022 0.00042 0.00021 0.00072 0.00031 0.00038 -0.00004 -0.00040 -0.00026 -0.00017 -0.00003 -0.00060 -0.00047 -0.00017 -0.00004 0.00022 0.00018 0.00010 0.00006 -0.00078 -0.00043 -0.00065 -0.00030 -0.00005 -0.00001 -0.00019 -0.00015 2.67246 2.80146 2.64331 2.77623 2.61468 1.89229 2.37887 2.67998 2.68813 2.68619 2.69776 2.68738 2.79394 2.65327 2.06515 2.07318 2.12431 2.08069 2.09094 2.07922 2.08988 2.09065 2.07765 2.04728 2.05266 1.86274 2.18657 1.98748 2.10593 2.02889 2.17199 2.08230 2.05892 2.12147 2.10280 2.04963 2.18360 2.04995 2.08360 2.10630 2.09324 2.14161 2.05845 2.08313 2.23170 2.09619 1.95529 1.92030 1.92666 1.83264 1.92530 1.93279 1.92434 1.93614 1.94071 1.83173 1.91905 1.91715 1.91737 -0.98527 2.24222 1.12845 -1.00051 -3.07426 -3.09074 0.04663 1.04129 -1.10018 3.11084 0.03973 -3.09857 0.05155 -3.08605 3.10181 -0.03578 -0.04704 3.09129 -3.10713 0.03120 -3.11724 0.01394 0.02001 -3.13201 3.12777 -0.01459 -0.01044 3.13038 -0.00526 3.13974 3.13704 -0.00114 -0.00813 3.13525 3.13270 -0.00711 0.00043 3.13857 -3.13082 0.00732 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000220 0.000035 0.007941 0.001758 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.654717e-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 1 1 2 2 3 3 4 5 5 6 7 8 8 9 9 10 11 12 12 12 13 13 13 5 12 6 13 7 20 11 6 7 9 8 10 11 10 14 15 16 17 18 19 21 22 23 1.414 1.482 1.3988 1.4688 1.3836 1.0014 1.2589 1.4182 1.4226 1.4215 1.4276 1.4221 1.4785 1.404 1.0928 1.0971 1.1242 1.1011 1.1065 1.1003 1.106 1.1064 1.0994 -DE/DX = 0.0001|-DE/DX = 0.0002|-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 = 0.0|-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 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 5 6 7 1 1 6 2 2 5 3 3 5 7 7 10 6 6 10 8 8 9 4 4 8 1 1 1 17 17 18 2 2 2 21 21 22 1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 12 13 20 6 7 7 5 9 9 5 8 8 10 11 11 10 14 14 9 15 15 8 16 16 17 18 19 18 19 19 21 22 23 22 23 23 117.3637 117.6145 106.7317 125.3072 113.8583 120.6494 116.2412 124.4449 119.3134 117.9667 121.5458 120.4872 117.4349 125.1163 117.4488 119.3821 120.6718 119.9433 122.704 117.9397 119.3559 127.8741 120.1031 112.0227 110.0478 110.3973 105.0165 110.2838 110.7366 110.2464 110.9439 111.206 104.959 109.931 109.8401 109.8538 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 12 12 5 5 5 13 13 6 6 6 20 20 1 1 7 7 1 1 6 6 2 2 5 5 3 3 5 5 7 7 11 11 7 7 10 10 6 6 14 1 1 1 1 1 2 2 2 2 2 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 5 5 12 12 12 6 6 13 13 13 7 7 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 10 10 10 6 7 17 18 19 5 9 21 22 23 5 8 2 9 2 9 3 8 3 8 10 14 10 14 10 11 10 11 9 15 9 15 4 16 4 16 8 15 8 -56.2767 128.6679 64.5082 -57.4573 -176.2742 -177.135 2.6098 59.6947 -62.99 178.2767 2.2419 -177.593 2.9538 -176.8048 177.6966 -2.062 -2.7369 177.0998 -178.0472 1.7896 -178.5814 0.8136 1.1561 -179.449 179.2423 -0.8091 -0.5885 179.3601 -0.3139 179.8837 179.7335 -0.069 -0.4211 179.6616 179.5275 -0.3897 0.0277 179.8275 -179.3717 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.09389999999996 AuxInfo=1/0/N:13,12,10,9,11,8,6,7,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1/rA:23OOOO1C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;s1;s2s5;s3s5;s7;s6;s8s9;s4s8;s1;s2;s9;s10;s11;s12;s12;s12;s3;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.768772 0.000000 2.754295 4.780834 0.000000 5.113089 6.377788 2.576340 0.000000 1.363740 2.394984 2.386002 4.242453 0.000000 2.388224 1.362250 3.659250 5.034687 1.394859 0.000000 2.389821 3.664260 1.364267 2.850215 1.394776 2.415912 0.000000 3.661588 4.151954 2.392932 2.365888 2.415961 2.789756 1.394883 0.000000 3.660555 2.380553 4.153991 4.777300 2.416011 1.394907 2.789735 2.416043 0.000000 4.153409 3.654896 3.663740 3.598174 2.789670 2.415961 2.415924 1.394859 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-0.57545 0.44978 0.09289 0.08105 -0.54530 0.31093 1.91564 0.26863 -0.10208 -0.13653 0.26685 -0.41065 -0.05706 -0.08280 -0.05689 -0.02588 -0.02791 -0.02597 -0.01952 -0.04130 0.06661 -0.01012 0.00823 0.00541 -0.01791 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|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 1.13215 0.85960 0.92852 0.89454 1.20754 1.10458 1.17588 0.33910 0.27809 0.37304 1.13220 0.85947 0.93766 0.88505 1.02005 1.15053 1.30459 0.18661 0.29634 0.46578 1.13230 0.85938 0.95568 0.88509 1.18615 0.99675 1.28588 0.36771 0.18900 0.49790 1.13251 0.85915 0.97838 0.85311 1.25016 1.19259 0.93459 0.34339 0.28678 0.34239 1.17418 0.81397 0.75688 0.27098 0.92503 0.79938 0.90325 -0.00447 0.04292 0.24306 1.17434 0.81389 0.77715 0.25984 0.77827 0.97354 0.83002 -0.03942 -0.03985 0.19580 1.17433 0.81378 0.77297 0.31428 0.90075 0.86226 0.81694 0.12964 0.00581 0.17604 1.17421 0.81392 0.75383 0.37610 0.92751 0.91124 0.83502 -0.09114 -0.29975 0.22979 1.17422 0.81410 0.74286 0.51977 0.93316 0.92008 0.82386 0.05813 0.10210 0.28667 1.17435 0.81396 0.75027 0.56495 0.93145 0.94292 0.75154 0.17267 0.10655 0.23508 1.17454 0.81389 0.79207 0.46566 0.91146 0.92813 0.69145 0.12277 0.15146 0.17820 1.17430 0.81433 0.74953 0.67027 0.88361 0.95168 0.82626 0.14733 0.18712 0.12448 1.17427 0.81428 0.74884 0.68237 0.90142 0.79040 0.97624 0.19137 0.10195 0.18151 0.51889 0.22839 0.51807 0.23997 0.52099 0.31467 0.51566 0.22938 0.51646 0.26741 0.51818 0.24794 0.48614 0.14394 0.51560 0.25207 0.51600 0.25667 0.51597 0.23117 -6.5054 2.3295 1.5928 7.0911 -84.3249 -61.3711 -76.6859 1.8279 -2.4497 -2.3894 -10.1976 12.7562 -2.5586 1.8279 -2.4497 -2.3894 -97.0204 -10.5222 -4.8539 -3.5748 37.6067 3.1771 6.8233 -3.8683 5.8244 7.4417 -2243.9486 -872.5290 -119.1247 11.7836 4.9177 2.3751 -0.6432 5.2228 4.3854 -445.1354 -365.5460 -191.7225 -4.3491 -8.9706 -3.7699 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.09389999999996 AuxInfo=1/0/N:13,12,10,9,11,8,6,7,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1/rA:23OOOO1C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;s1;s2s5;s3s5;s7;s6;s8s9;s4s8;s1;s2;s9;s10;s11;s12;s12;s12;s3;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.856395 0.000000 2.645024 4.794889 0.000000 5.326791 6.624693 2.908660 0.000000 1.414003 2.392123 2.405068 4.490848 0.000000 2.515725 1.398778 3.710984 5.255305 1.418236 0.000000 2.377055 3.710598 1.383640 3.077507 1.422585 2.468234 0.000000 3.708814 4.266145 2.453432 2.460907 2.474365 2.870134 1.427593 0.000000 3.783777 2.495279 4.222516 4.921200 2.450710 1.421474 2.839768 2.480198 0.000000 4.212699 3.750710 3.719888 3.679430 2.804828 2.439327 2.435415 1.422119 1.404036 0.000000 4.955612 5.743065 3.002185 1.258853 3.863878 4.345744 2.579219 1.478518 3.796068 2.479289 0.000000 1.482010 2.977166 3.814108 6.473420 2.474300 3.142754 3.563267 4.809549 4.489477 5.140192 6.084200 0.000000 4.323123 1.468847 6.121012 7.616582 3.734362 2.453320 4.919443 5.167235 2.887067 4.289357 6.593770 4.342914 0.000000 4.694847 2.778384 5.315296 5.837584 3.447322 2.190842 3.932465 3.461506 1.092845 2.167347 4.646549 5.241407 2.574075 0.000000 5.309100 4.651377 4.609407 3.897733 3.901897 3.432660 3.424786 2.165194 2.164531 1.097091 2.640041 6.215642 4.945359 2.487381 0.000000 5.857055 6.213981 4.103068 2.065929 4.639225 4.831906 3.505549 2.167091 3.969041 2.565040 1.124175 6.943141 6.852971 4.609634 2.234970 0.000000 2.127787 2.317575 4.635348 7.141004 2.797472 2.953917 4.113359 5.201794 4.322620 5.240390 6.588193 1.101069 3.517403 4.881298 6.279036 7.335563 0.000000 2.136326 3.462521 3.821099 6.287521 2.754951 3.425838 3.604958 4.749019 4.597362 5.119895 5.930704 1.106539 4.749126 5.358533 6.144396 6.771924 1.811500 0.000000 2.062032 3.898716 4.254314 7.080887 3.348402 4.142379 4.301163 5.647197 5.512798 6.110346 6.839038 1.100289 5.233120 6.280119 7.199122 7.770971 1.811325 1.810449 0.000000 2.033852 4.616797 1.001368 3.897767 2.358291 3.772807 1.927423 3.252973 4.586580 4.361338 3.980030 3.134454 6.035475 5.660243 5.343033 5.064600 4.049378 3.271804 3.394288 0.000000 4.791575 2.131212 6.352962 7.606748 4.073305 2.761151 5.107538 5.179735 2.863792 4.191214 6.535399 5.090886 1.105974 2.383458 4.719825 6.693762 4.353109 5.580037 5.949300 6.357003 0.000000 4.865824 2.134773 6.438887 7.687929 4.121249 2.788600 5.178055 5.245301 2.878603 4.232430 6.608334 4.774860 1.106379 2.355628 4.752082 6.759595 3.997835 4.940441 5.752965 6.450419 1.811488 0.000000 4.734513 2.049392 6.840398 8.569842 4.440393 3.325827 5.740858 6.146156 3.958387 5.354425 7.597608 4.507280 1.099447 3.667916 6.041135 7.912635 3.517365 5.005289 5.254478 6.618002 1.804813 1.805295 0.000000 1.2917136 0.5662648 0.4021383 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= 146 146 146 146 146 MxSgAt= 23 MxSgA2= 23. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 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= 4851 NPrTT= 25056 LenC2= 4534 LenP2D= 15696. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 3.52D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 146 146 146 146 146 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -648.772636768316 -648.734198141494 0.038438626822 -648.922597377304 -0.188399235810 -648.947294210785 -0.024696833482 -648.980661306930 -0.033367096144 -648.983298151537 -0.002636844608 -648.983447935161 -0.000149783624 -648.983476443636 -0.000028508475 -648.983479801651 -0.000003358015 -648.983497200472 -0.000017398821 -648.983497248242 -0.000000047771 -648.983497422872 -0.000000174630 -648.983497478934 -0.000000056062 -648.983497496431 -0.000000017497 -648.983497497578 -0.000000001147 -648.983497497612 -0.000000000034 -648.983497497635 -0.000000000023 -648.983497497626 0.000000000008 -648.983497498 18 6.470795683937e+02 -3.129587627526e+03 1.028387564890e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 939524096 MDV= 875302726 LenX= 875302726 LenY= 875279785 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.55940588e+00 9.16505230e-01 6.26636993e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.017035274 -0.027577073 -0.021583073 -0.016220041 -0.029855073 -0.004304708 0.015239834 -0.002423138 0.001157667 0.038278524 -0.024441592 -0.001224183 -0.013107590 0.014566478 0.002373997 0.004148529 0.024905962 0.001975220 -0.003066239 -0.009841252 -0.002835679 0.018575695 0.016299616 0.001801561 0.016724871 0.023161557 0.003812233 -0.010131876 0.003521366 -0.000193829 -0.012603795 0.010213492 0.000688771 -0.018517165 -0.014239701 0.013763833 -0.021873235 0.006994727 -0.000228097 -0.007127083 0.000663064 -0.000442920 0.005358126 0.003777387 0.000627658 -0.000806810 0.013363137 0.001484963 -0.006028692 0.004006346 0.000824647 0.000618363 0.004363743 0.005746071 0.002233202 -0.006750804 -0.000939561 -0.013186462 -0.018633902 -0.003570015 0.004213780 0.006930435 -0.002438365 0.003861950 0.006563451 0.004400627 -0.003619159 -0.005568227 -0.000896816 0.038278524 0.012268373 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -649.005303606879 -649.005351054071 -0.000047447192 -649.005349470984 0.000001583087 -649.005351790681 -0.000002319697 -649.005393765940 -0.000041975259 -649.005393643001 0.000000122939 -649.005393949004 -0.000000306002 -649.005393988256 -0.000000039252 -649.005394011988 -0.000000023733 -649.005394013065 -0.000000001077 -649.005394013132 -0.000000000066 -649.005394013138 -0.000000000007 -649.005394013 12 6.460342238333e+02 -3.089535608272e+03 1.009017699185e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 939524096 MDV= 875302726 LenX= 875302726 LenY= 875279785 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= 11325 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 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 -18.819156 -18.806805 -18.794368 -18.742710 -9.991048 -9.984552 -9.973736 -9.971195 -9.971088 -9.954012 -9.927037 -9.921951 -9.921247 -0.999925 -0.988851 -0.961305 -0.932603 -0.792725 -0.715935 -0.694399 -0.668569 -0.638010 -0.583072 -0.569240 -0.524553 -0.512573 -0.483337 -0.465234 -0.442834 -0.436682 -0.418655 -0.415467 -0.407568 -0.397495 -0.381503 -0.374085 -0.362311 -0.337403 -0.335892 -0.326443 -0.317283 -0.312549 -0.298533 -0.279238 -0.263270 -0.210778 -0.201958 -0.185749 -0.085332 -0.043092 -0.002337 0.003725 0.033190 0.073007 0.076412 0.090151 0.102825 0.116367 0.117475 0.133410 0.137425 0.150015 0.154289 0.163031 0.167167 0.179472 0.186533 0.194523 0.204326 0.216452 0.224910 0.246661 0.256586 0.265016 0.267489 0.274741 0.292517 0.292687 0.297406 0.308187 0.321663 0.336790 0.359116 0.367335 0.385164 0.390177 0.398507 0.404986 0.411487 0.416276 0.426190 0.442790 0.457501 0.490176 0.508064 0.518992 0.534542 0.554774 0.586637 0.607889 0.622979 0.680272 0.682067 0.702955 0.720481 0.743108 0.762498 0.771864 0.780509 0.790608 0.810546 0.853477 0.874512 0.889211 0.898530 0.937118 0.950486 0.962909 1.007656 1.018904 1.031145 1.046598 1.068168 1.084292 1.096542 1.119092 1.127104 1.148296 1.158774 1.203441 1.220043 1.280794 1.408782 1.684252 1.703491 1.743366 1.781304 22.231709 22.493277 22.506473 22.521570 22.548714 22.585205 22.652286 22.690568 22.768345 41.514122 41.530474 41.540850 41.554770 29.116395 29.117860 29.116193 29.117288 15.956200 15.954918 15.954524 15.958207 15.955861 15.958593 15.954757 15.954380 15.953398 2.447118 2.536033 2.688121 2.680332 1.618918 1.732567 1.787391 1.631969 1.641675 1.784969 1.649228 1.610216 1.624861 1.677356 1.670360 1.649698 1.191796 1.302456 1.358100 1.323907 1.381213 1.405037 1.298655 1.598736 2.106893 1.517209 1.775881 2.010535 2.343963 2.067655 1.631486 2.203105 1.801075 1.897955 2.302069 1.945143 1.668586 1.999931 1.942552 1.923451 1.227718 1.824544 1.689452 1.774625 1.485098 1.584692 1.353788 1.644772 1.153400 1.619531 1.192926 1.528289 1.746625 2.004493 1.326371 1.425786 2.144517 1.206611 1.472827 1.281363 1.317424 1.499544 1.924321 1.679593 1.950357 2.037562 1.537111 2.104295 1.463080 2.261301 1.507574 2.158791 2.445964 1.532864 1.792890 2.075851 2.052917 1.753407 1.566928 2.399431 1.840099 2.022353 2.234566 1.986457 3.068029 2.426235 2.817786 2.040288 2.442225 2.566374 2.538467 2.591526 2.632115 2.388504 2.723417 2.565477 2.650298 2.617792 2.831904 2.789578 2.930651 2.854664 2.863070 2.893430 2.980243 2.736683 2.573240 2.677287 2.722080 2.635627 2.841660 2.912809 2.828634 2.788600 2.990535 2.757779 2.956778 2.710591 2.746676 2.882777 5.135961 5.220537 5.286725 5.352276 57.411236 57.390270 57.392841 57.404205 57.406637 57.405552 57.393223 57.397775 57.383493 105.845917 105.841741 105.841435 105.843653 6.460342238333D+02 PT1384.200S 2017-06-16T09:56:39.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O C C C C C C C C C H H H H H H H H H H -0.293028 -0.238283 -0.355841 -0.173059 0.074835 0.276427 0.033194 0.369265 -0.374950 -0.443759 -0.229631 -0.528914 -0.562658 0.252715 0.241953 0.164341 0.254963 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0.95049 0.96291 1.00766 1.01890 1.03114 1.04660 1.06817 1.08429 1.09654 1.11909 1.12710 1.14830 1.15877 1.20344 1.22004 1.28079 1.40878 1.68425 1.70349 1.74337 1.78130 22.23171 22.49328 22.50647 22.52157 22.54871 22.58521 22.65229 22.69057 22.76835 41.51412 41.53047 41.54085 41.55477 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 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 -18.81916 -18.80680 -18.79437 -18.74271 -9.99105 -9.98455 -9.97374 -9.97119 -9.97109 -9.95401 -9.92704 -9.92195 -9.92125 -0.99992 -0.98885 -0.96130 -0.93260 -0.79273 -0.71593 -0.69440 -0.66857 -0.63801 -0.58307 -0.56924 -0.52455 -0.51257 -0.48334 -0.46523 -0.44283 -0.43668 -0.41865 -0.41547 -0.40757 -0.39750 -0.38150 -0.37409 -0.36231 -0.33740 -0.33589 -0.32644 -0.31728 -0.31255 -0.29853 -0.27924 -0.26327 -0.21078 -0.20196 -0.18575 -0.08533 -0.04309 -0.00234 0.00373 0.03319 0.07301 0.07641 0.09015 0.10282 0.11637 0.11747 0.13341 0.13742 0.15002 0.15429 0.16303 0.16717 0.17947 0.18653 0.19452 0.20433 0.21645 0.22491 0.24666 0.25659 0.26502 0.26749 0.27474 0.29252 0.29269 0.29741 0.30819 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|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 1.13231 0.85947 0.93633 0.91672 1.18811 1.05467 1.18749 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0.24069 0.51333 0.25607 0.51337 0.33831 0.50916 0.22577 0.51205 0.26817 0.51357 0.25099 0.46812 0.15322 0.51093 0.25598 0.51145 0.26183 0.51255 0.23972 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O C C C C C C C C C H H H H H H H H H H -0.334212 -0.274578 -0.371003 -0.186674 0.055147 0.287029 0.029611 0.352741 -0.359002 -0.381032 -0.202400 -0.513073 -0.532749 0.244794 0.230602 0.148321 0.265066 0.219772 0.235441 0.378659 0.233089 0.226719 0.247734 0.00000 -2.96432294e+00 9.17452865e-01 5.28538663e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.5346 2.3319 1.3434 8.0008 -85.3654 -60.9107 -77.2493 2.5576 -2.0013 -2.5613 -10.8569 13.5978 -2.7408 2.5576 -2.0013 -2.5613 -128.7113 -13.7918 -9.9807 -11.2956 35.0413 0.0903 4.1319 -5.6098 3.3169 7.0608 -2434.3333 -913.3035 -116.9068 -16.5022 12.4704 3.0640 10.8282 10.7678 11.0231 -468.9667 -389.0353 -199.7115 -3.8756 -6.5161 -9.4915 0 -649.005394 6.468E-9 6.325E-5 -8.0718753,10.1095971,-2.0377218,1.9015436,-1.4879088,-1.9042537 C01 [X(C9H10O4)] -2.9643229 0.9174529 0.5285387 @ 0.000093505 0.000007398 -0.000180972 0.000070229 -0.000039755 0.000027493 -0.000089677 0.000000449 -0.000010866 -0.000023523 0.000010252 0.000016866 0.000041756 0.000112881 -0.000011764 -0.000000539 -0.000107901 -0.000021699 0.000085231 -0.000036134 0.000038814 -0.000068247 -0.000001615 0.000018752 -0.000069753 -0.000048994 -0.000005977 0.000057737 0.000035789 0.000005925 0.000031482 0.000017679 -0.000037138 -0.000178265 -0.000041433 0.000254457 -0.000035342 0.000212062 -0.000008832 0.000036533 0.000018787 0.000006131 -0.000019181 -0.000008086 -0.000008171 0.000001551 -0.000029584 0.000005441 0.000022296 -0.000017185 -0.000041651 0.000018837 -0.000008971 -0.000034719 0.000011295 -0.000000829 -0.000000742 0.000040842 0.000042010 -0.000002119 -0.000008509 -0.000053271 0.000002726 -0.000010498 -0.000055281 -0.000007241 -0.000007760 -0.000008268 -0.000004712 172.09389999999996 AuxInfo=1/0/N:13,12,10,9,11,8,6,7,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1/rA:23OOOO1C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;s1;s2s5;s3s5;s7;s6;s8s9;s4s8;s1;s2;s9;s10;s11;s12;s12;s12;s3;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000087999 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H10O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.09389999999996 0 1 AuxInfo=1/0/N:13,12,10,9,11,8,6,7,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1/rA:23OOOO1C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;s1;s2s5;s3s5;s7;s6;s8s9;s4s8;s1;s2;s9;s10;s11;s12;s12;s12;s3;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7583.inp" -scrdir="/scratch/" chk=000087999-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 000087999 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 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 (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| 0.000254 0.000064 0.010568 0.002987 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.244129e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 785.4783078726 150 352 150 48 48 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.09389999999996 AuxInfo=1/0/N:13,12,10,9,11,8,6,7,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1/rA:23OOOO1C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;s1;s2s5;s3s5;s7;s6;s8s9;s4s8;s1;s2;s9;s10;s11;s12;s12;s12;s3;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.856394 0.000000 2.645023 4.794889 0.000000 5.326791 6.624693 2.908660 0.000000 1.414003 2.392123 2.405068 4.490849 0.000000 2.515724 1.398778 3.710984 5.255305 1.418236 0.000000 2.377055 3.710598 1.383639 3.077507 1.422585 2.468233 0.000000 3.708813 4.266145 2.453432 2.460907 2.474364 2.870133 1.427593 0.000000 3.783778 2.495279 4.222516 4.921199 2.450711 1.421475 2.839768 2.480197 0.000000 4.212698 3.750710 3.719888 3.679430 2.804828 2.439326 2.435415 1.422119 1.404036 0.000000 4.955612 5.743065 3.002186 1.258854 3.863879 4.345744 2.579219 1.478518 3.796067 2.479288 0.000000 1.482010 2.977166 3.814108 6.473420 2.474300 3.142754 3.563267 4.809548 4.489478 5.140192 6.084200 0.000000 4.323123 1.468847 6.121011 7.616582 3.734362 2.453320 4.919442 5.167234 2.887067 4.289357 6.593769 4.342913 0.000000 4.694848 2.778384 5.315296 5.837584 3.447322 2.190843 3.932466 3.461506 1.092845 2.167347 4.646549 5.241407 2.574075 0.000000 5.309100 4.651377 4.609407 3.897733 3.901897 3.432660 3.424787 2.165195 2.164531 1.097091 2.640041 6.215642 4.945359 2.487381 0.000000 5.857055 6.213981 4.103068 2.065929 4.639225 4.831906 3.505550 2.167091 3.969040 2.565040 1.124175 6.943141 6.852971 4.609634 2.234970 0.000000 2.127787 2.317575 4.635348 7.141004 2.797472 2.953917 4.113359 5.201794 4.322621 5.240390 6.588194 1.101069 3.517403 4.881298 6.279037 7.335563 0.000000 2.136325 3.462521 3.821098 6.287521 2.754950 3.425838 3.604957 4.749018 4.597362 5.119895 5.930704 1.106539 4.749126 5.358534 6.144396 6.771924 1.811500 0.000000 2.062033 3.898715 4.254313 7.080887 3.348402 4.142379 4.301163 5.647196 5.512798 6.110345 6.839038 1.100289 5.233119 6.280119 7.199122 7.770971 1.811325 1.810448 0.000000 2.033852 4.616796 1.001367 3.897767 2.358290 3.772806 1.927423 3.252972 4.586580 4.361337 3.980030 3.134454 6.035474 5.660243 5.343033 5.064600 4.049377 3.271803 3.394288 0.000000 4.791575 2.131212 6.352961 7.606748 4.073305 2.761151 5.107538 5.179734 2.863792 4.191214 6.535398 5.090886 1.105974 2.383458 4.719824 6.693761 4.353109 5.580037 5.949300 6.357002 0.000000 4.865824 2.134773 6.438886 7.687928 4.121248 2.788600 5.178055 5.245300 2.878603 4.232430 6.608334 4.774860 1.106379 2.355627 4.752082 6.759595 3.997835 4.940441 5.752965 6.450418 1.811488 0.000000 4.734513 2.049392 6.840398 8.569842 4.440393 3.325827 5.740858 6.146156 3.958387 5.354425 7.597608 4.507280 1.099448 3.667916 6.041136 7.912636 3.517365 5.005289 5.254479 6.618001 1.804813 1.805295 0.000000 C9H10O4 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 0 172.09389999999996 AuxInfo=1/0/N:13,12,10,9,11,8,6,7,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1/rA:23OOOO1C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;s1;s2s5;s3s5;s7;s6;s8s9;s4s8;s1;s2;s9;s10;s11;s12;s12;s12;s3;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.2917136 0.5662648 0.4021384 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= 4851 NPrTT= 25056 LenC2= 4534 LenP2D= 15696. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 3.52D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 146 146 146 146 146 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -648.807481952455 -648.740110632654 0.067371319801 -648.945327970292 -0.205217337638 -648.975666411235 -0.030338440943 -649.002070599927 -0.026404188692 -649.005128830884 -0.003058230957 -649.005307777796 -0.000178946912 -649.005336401542 -0.000028623746 -649.005341414329 -0.000005012787 -649.005390152115 -0.000048737785 -649.005390002462 0.000000149653 -649.005390367274 -0.000000364812 -649.005390391303 -0.000000024029 -649.005390421345 -0.000000030042 -649.005390422861 -0.000000001515 -649.005390422935 -0.000000000074 -649.005390422947 -0.000000000012 -649.005390422952 -0.000000000005 -649.005390423 18 6.460342494273e+02 -3.089535675963e+03 1.009017728240e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943019. IVT= 88144 IEndB= 88144 NGot= 939524096 MDV= 875302478 LenX= 875302478 LenY= 875279537 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65861793. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 6.80D-15 1.39D-09 XBig12= 4.87D+02 1.78D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 6.80D-15 1.39D-09 XBig12= 1.79D+02 2.65D+00. 69 vectors produced by pass 2 Test12= 6.80D-15 1.39D-09 XBig12= 6.92D-01 7.60D-02. 69 vectors produced by pass 3 Test12= 6.80D-15 1.39D-09 XBig12= 4.73D-04 2.13D-03. 50 vectors produced by pass 4 Test12= 6.80D-15 1.39D-09 XBig12= 6.78D-08 4.21D-05. 5 vectors produced by pass 5 Test12= 6.80D-15 1.39D-09 XBig12= 5.47D-12 2.03D-07. 2 vectors produced by pass 6 Test12= 6.80D-15 1.39D-09 XBig12= 1.44D-15 4.49D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 333 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 172.706 -2.194 127.603 -0.772 -3.218 56.076 353.240 -26.783 255.188 -2.868 -15.562 85.850 (Enter /mnt/data/applications/G09/g09/l716.exe) PT898.900S 2017-06-16T10:00:32.000+02:00 -18.81916 -18.80680 -18.79437 -18.74271 -9.99105 -9.98455 -9.97374 -9.97120 -9.97109 -9.95401 -9.92704 -9.92195 -9.92125 -0.99993 -0.98885 -0.96130 -0.93260 -0.79272 -0.71594 -0.69440 -0.66857 -0.63801 -0.58307 -0.56924 -0.52455 -0.51257 -0.48334 -0.46523 -0.44283 -0.43668 -0.41866 -0.41547 -0.40757 -0.39750 -0.38150 -0.37409 -0.36231 -0.33740 -0.33589 -0.32644 -0.31728 -0.31255 -0.29853 -0.27924 -0.26327 -0.21078 -0.20196 -0.18575 -0.08533 -0.04309 -0.00234 0.00372 0.03319 0.07301 0.07641 0.09015 0.10282 0.11637 0.11747 0.13341 0.13742 0.15001 0.15429 0.16304 0.16717 0.17947 0.18653 0.19452 0.20433 0.21645 0.22490 0.24666 0.25658 0.26502 0.26750 0.27474 0.29251 0.29269 0.29740 0.30818 0.32166 0.33678 0.35912 0.36734 0.38516 0.39018 0.39851 0.40501 0.41149 0.41627 0.42620 0.44279 0.45751 0.49017 0.50806 0.51900 0.53455 0.55478 0.58664 0.60789 0.62299 0.68027 0.68207 0.70296 0.72048 0.74311 0.76250 0.77186 0.78052 0.79061 0.81055 0.85348 0.87451 0.88921 0.89853 0.93713 0.95049 0.96292 1.00766 1.01890 1.03114 1.04661 1.06817 1.08428 1.09655 1.11909 1.12711 1.14828 1.15877 1.20344 1.22004 1.28079 1.40879 1.68426 1.70350 1.74336 1.78130 22.23171 22.49328 22.50647 22.52157 22.54871 22.58521 22.65229 22.69057 22.76835 41.51412 41.53047 41.54085 41.55477 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O C C C C C C C C C H H H H H H H H H H -0.334206 -0.274584 -0.370995 -0.186677 0.055117 0.287048 0.029660 0.352704 -0.359003 -0.381044 -0.202378 -0.513066 -0.532782 0.244789 0.230596 0.148318 0.265066 0.219770 0.235438 0.378663 0.233098 0.226726 0.247742 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O O C C C C C C C C C -0.334206 -0.274584 0.007668 -0.186677 0.055117 0.287048 0.029660 0.352704 -0.114214 -0.150449 -0.054060 0.207209 0.174784 0.00000 2.95797626e+00 -9.40828847e-01 5.23097155e-01 1.72705612e+02 -2.19353618e+00 1.27603424e+02 -7.71646210e-01 -3.21779590e+00 5.60764122e+01 -9.0762 -1.6344 0.0002 0.0005 0.0007 7.9348 61.6312 69.3389 104.5739 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 61.5768 69.2964 104.5722 119.3768 156.0751 175.1700 181.0854 197.0142 235.0799 240.2799 292.3735 332.5888 333.1383 383.2684 407.5607 480.1871 524.9795 563.6628 610.6357 613.6175 635.1902 664.5573 746.2378 756.6764 787.5174 852.2118 928.1532 931.6188 981.5245 1019.7542 1078.1404 1113.1282 1115.1904 1146.9037 1153.2413 1188.9017 1195.1978 1226.7122 1256.8670 1299.0220 1398.4978 1405.5803 1422.9960 1437.8724 1450.9567 1457.9829 1468.6397 1472.9045 1480.8659 1490.3361 1573.9189 1611.5358 1626.9176 2819.1504 2972.5759 2983.7436 3066.3796 3096.0020 3124.8388 3132.5530 3135.9189 3173.3226 3402.4190 3.9180 3.0300 4.0041 2.0576 2.0557 3.6064 2.3206 4.5539 4.2525 1.2371 5.0000 5.2685 3.9375 4.7481 5.6612 6.5338 5.8401 4.3463 4.7221 6.3288 1.1133 4.8711 6.1923 5.4226 1.4717 5.8201 1.3474 7.8394 1.8039 6.4320 4.0386 1.2550 1.2424 1.4144 1.3796 1.7700 1.7898 4.6270 2.0358 2.2726 2.4581 2.2252 1.3132 1.2033 1.5326 1.4544 1.0509 1.1089 1.0542 2.4660 8.4125 6.6838 6.8861 1.0821 1.0322 1.0338 1.1045 1.0986 1.0892 1.1006 1.1053 1.0934 1.0630 0.0088 0.0086 0.0258 0.0173 0.0295 0.0652 0.0448 0.1041 0.1385 0.0421 0.2518 0.3434 0.2575 0.4109 0.5540 0.8876 0.9483 0.8136 1.0374 1.4040 0.2647 1.2675 2.0317 1.8293 0.5377 2.4904 0.6839 4.0088 1.0239 3.9408 2.7659 0.9162 0.9104 1.0961 1.0810 1.4741 1.5064 4.1024 1.8948 2.2595 2.8325 2.5901 1.5668 1.4658 1.9010 1.8216 1.3355 1.4174 1.3621 3.2270 12.2783 10.2272 10.7388 5.0668 5.3740 5.4225 6.1191 6.2041 6.2661 6.3634 6.4039 6.4873 7.2505 2.3785 1.6144 10.4684 5.9199 2.3548 0.8173 1.7311 1.5678 5.4957 1.0280 10.0640 4.7636 12.9041 4.0780 3.1242 5.8111 19.6013 1.9646 3.5126 14.3065 130.4474 22.0276 14.2958 9.0892 50.9930 40.1211 0.2731 21.5213 3.3768 28.8891 274.1983 0.0674 10.5647 0.3214 7.6294 14.5984 73.3654 180.7931 74.3578 77.2294 110.3423 20.1018 3.4029 15.7555 68.4309 35.4646 14.5772 53.3655 16.4621 25.6748 92.3505 391.7819 87.1852 150.3391 62.0044 66.6139 38.1119 30.7538 8.2848 16.6128 12.3347 9.4857 81.3723 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.06 -0.03 -0.07 0.01 0.00 0.02 0.02 -0.01 -0.16 0.03 0.06 0.26 0.01 -0.02 -0.08 0.01 -0.02 -0.05 0.02 -0.01 -0.10 0.01 0.00 -0.06 0.00 -0.02 -0.08 0.00 0.00 -0.08 0.01 0.03 0.07 -0.19 0.01 0.19 0.02 0.00 0.07 0.00 -0.02 -0.07 0.00 0.00 -0.06 0.00 0.02 0.01 -0.22 -0.08 0.55 -0.52 0.18 0.07 0.01 -0.05 0.12 0.03 -0.02 -0.20 0.08 0.00 0.05 -0.04 0.00 0.06 0.03 0.01 0.14 -0.04 0.02 0.02 0.00 0.01 0.02 -0.02 0.00 0.06 -0.01 0.00 0.15 -0.01 0.00 -0.02 -0.01 0.00 -0.05 -0.01 0.00 -0.01 -0.01 -0.01 -0.07 -0.01 -0.01 -0.13 -0.01 -0.02 -0.15 -0.01 -0.01 -0.02 0.11 -0.01 -0.14 0.01 0.02 0.25 -0.01 -0.01 -0.17 0.00 -0.03 -0.22 -0.01 -0.03 -0.14 0.15 0.08 -0.41 0.34 -0.19 -0.05 -0.06 0.05 -0.04 -0.02 0.01 0.11 0.16 -0.05 0.26 -0.15 0.09 0.27 0.02 0.02 0.39 -0.03 0.02 0.10 0.00 0.02 0.22 -0.02 -0.03 -0.22 -0.01 0.00 0.16 -0.01 0.01 0.08 0.00 0.02 0.13 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