Gaussian 09 GINC-KIMIK2019 CBGUSER 000131766 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 120.06569999999999 0 1 AuxInfo=1/0/N:7,8,5,6,9,4,3,1,2/E:(1,2)(3,4)/CRV:5.3,9.1/rA:19OO1NNCCCCC3HHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s1s2s3;s5;s5;s6;s6;s7;s7;s8;s8;s4;s1;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23199.inp" -scrdir="/scratch/" chk=000131766.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 000131766 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 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 2 2 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 (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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 19 9 5 6 9 7 8 18 7 10 11 8 12 13 14 15 16 17 1.3626 0.9809 1.2278 1.4647 1.4608 1.3932 1.4648 1.4647 1.0196 1.5273 1.0968 1.0938 1.5262 1.0949 1.0969 1.097 1.0953 1.0951 1.0971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 5 5 6 7 7 8 3 3 3 7 7 10 3 3 3 8 8 12 4 4 4 5 5 14 4 4 4 6 6 16 1 1 2 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 19 6 9 9 8 18 18 7 10 11 10 11 11 8 12 13 12 13 13 5 14 15 14 15 15 6 16 17 16 17 17 2 3 3 111.7982 115.2536 123.9894 120.4431 110.7557 109.2681 109.271 111.0628 107.0121 111.0764 110.5486 109.5872 107.467 111.167 110.5031 107.0908 110.0472 110.5376 107.3871 111.3474 109.6622 109.1339 110.0701 109.3405 107.1887 111.1435 109.1503 109.7169 109.364 110.1511 107.2257 120.8979 113.5271 125.5749 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 6 6 6 9 9 9 5 5 5 9 9 9 5 5 6 6 8 8 8 18 18 18 7 7 7 18 18 18 3 3 3 10 10 10 11 11 11 3 3 3 12 12 12 13 13 13 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 2 3 7 10 11 7 10 11 8 12 13 8 12 13 1 2 1 2 5 14 15 5 14 15 6 16 17 6 16 17 4 14 15 4 14 15 4 14 15 4 16 17 4 16 17 4 16 17 -0.0592 -179.9464 49.4087 -71.3335 171.6459 -137.0203 102.2375 -14.7832 -49.7334 -172.2302 71.1063 136.4486 13.9518 -102.7117 -0.1144 -179.9954 173.1398 -6.7412 58.1775 -63.8896 178.9726 178.5996 56.5325 -60.6054 -58.3525 -179.0581 63.7184 -178.7728 60.5216 -56.702 -52.6857 69.145 -173.3595 65.9468 -172.2225 -54.727 -175.7834 -53.9527 63.5428 53.2333 173.8128 -68.585 175.9931 -63.4273 54.1748 -65.5568 55.0228 172.6249 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 111 114 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 19 19 19 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= 2775 NPrTT= 14080 LenC2= 2696 LenP2D= 9919. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 3.08D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00156 0.00730 0.00739 0.01072 0.01717 0.01779 0.02201 0.02979 0.04022 0.04705 0.04928 0.05557 0.05739 0.06251 0.06307 0.06779 0.07450 0.08626 0.08755 0.08936 0.09070 0.09629 0.09663 0.12028 0.12527 0.15393 0.16423 0.16764 0.22686 0.24436 0.25245 0.28346 0.29421 0.29698 0.33291 0.34010 0.34031 0.34042 0.34219 0.34239 0.34278 0.34393 0.35460 0.36576 0.36919 0.39542 0.43262 0.44598 0.51382 0.53875 0.93549 RFO step: Lambda=-9.64459861D-08. 1 2 0.00075234 0.00000043 0.00000167 0.00000163 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 2.68049 1.87323 2.38670 2.79617 2.79606 2.59128 2.79496 2.79625 1.94014 2.91801 2.09448 2.07710 2.91501 2.08166 2.09363 2.11365 2.08837 2.08805 2.11303 1.86190 2.01610 2.17856 2.08835 1.96124 1.97322 1.97356 1.91402 1.90094 1.90330 1.89883 1.94026 1.90608 1.91505 1.88921 1.90322 1.94531 1.90376 1.90686 1.90417 1.96904 1.90637 1.89108 1.90361 1.88863 1.90209 1.90597 1.96970 1.90442 1.89205 1.88872 2.12151 1.95351 2.20816 0.00184 3.14063 0.93034 -1.14583 3.05869 -2.23157 1.97545 -0.10321 -0.93350 -3.05979 1.15065 2.22728 0.10099 -1.97175 0.00987 -3.13470 3.13037 -0.01420 1.06052 -1.04216 3.13990 -2.96276 1.21775 -0.88337 -1.06207 -3.14096 1.04084 2.96138 0.88249 -1.21890 -0.94793 1.20194 -3.02903 1.12954 -3.00377 -0.95155 -3.05403 -0.90416 1.14805 0.95209 3.03195 -1.19792 3.04448 -1.15884 0.89448 -1.13173 0.94813 3.00145 0.00009 0.00000 -0.00009 0.00001 0.00003 -0.00004 0.00006 0.00006 0.00001 -0.00002 -0.00003 -0.00002 -0.00002 -0.00002 -0.00003 -0.00006 -0.00003 -0.00003 -0.00007 -0.00002 0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00006 0.00004 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00012 0.00004 0.00019 0.00001 0.00005 -0.00016 0.00040 0.00039 0.00011 0.00003 -0.00007 -0.00003 0.00003 -0.00004 -0.00007 -0.00015 -0.00005 -0.00005 -0.00016 -0.00029 -0.00001 -0.00005 0.00005 -0.00016 -0.00046 -0.00051 -0.00007 -0.00007 0.00005 -0.00017 0.00011 0.00016 -0.00015 -0.00002 -0.00009 0.00016 -0.00007 0.00017 -0.00021 -0.00008 -0.00017 0.00010 0.00014 0.00024 -0.00019 -0.00020 -0.00008 0.00009 0.00014 0.00025 -0.00029 0.00020 0.00009 0.00021 0.00020 0.00040 0.00069 0.00051 0.00117 0.00147 0.00129 -0.00042 -0.00051 -0.00065 -0.00115 -0.00124 -0.00138 -0.00020 -0.00021 0.00061 0.00059 0.00031 0.00039 0.00026 -0.00096 -0.00088 -0.00101 -0.00038 -0.00026 -0.00040 0.00085 0.00098 0.00084 -0.00028 -0.00045 -0.00003 -0.00051 -0.00068 -0.00027 -0.00036 -0.00053 -0.00011 0.00036 0.00006 0.00049 0.00035 0.00004 0.00048 0.00061 0.00030 0.00074 0.00008 -0.00002 -0.00017 0.00001 0.00003 0.00000 0.00006 0.00007 0.00001 -0.00007 -0.00002 -0.00004 -0.00010 -0.00001 -0.00004 -0.00005 -0.00004 -0.00003 -0.00006 0.00007 -0.00001 -0.00003 0.00005 -0.00015 -0.00013 -0.00010 0.00000 -0.00007 -0.00007 0.00009 0.00005 0.00000 0.00004 0.00000 -0.00004 0.00006 -0.00003 -0.00002 0.00005 -0.00007 -0.00007 0.00012 0.00001 -0.00004 0.00008 -0.00002 -0.00009 0.00009 -0.00002 -0.00005 0.00004 -0.00004 0.00001 0.00020 0.00039 -0.00006 -0.00012 -0.00004 0.00054 0.00047 0.00056 0.00012 0.00004 0.00009 -0.00044 -0.00053 -0.00048 -0.00057 -0.00037 0.00005 0.00024 0.00006 -0.00008 0.00007 -0.00032 -0.00046 -0.00032 0.00000 -0.00015 -0.00002 0.00040 0.00025 0.00038 -0.00011 -0.00009 -0.00006 -0.00014 -0.00013 -0.00010 -0.00006 -0.00004 -0.00001 -0.00003 0.00006 0.00004 0.00003 0.00011 0.00010 0.00002 0.00010 0.00009 0.00021 0.00002 0.00002 0.00002 0.00009 -0.00016 0.00046 0.00047 0.00012 -0.00004 -0.00009 -0.00006 -0.00007 -0.00005 -0.00011 -0.00020 -0.00009 -0.00007 -0.00022 -0.00022 -0.00001 -0.00007 0.00011 -0.00031 -0.00059 -0.00061 -0.00008 -0.00014 -0.00001 -0.00008 0.00016 0.00015 -0.00011 -0.00002 -0.00013 0.00021 -0.00010 0.00014 -0.00017 -0.00015 -0.00023 0.00022 0.00016 0.00020 -0.00011 -0.00022 -0.00017 0.00018 0.00012 0.00021 -0.00025 0.00016 0.00009 0.00041 0.00058 0.00034 0.00057 0.00047 0.00170 0.00194 0.00184 -0.00030 -0.00048 -0.00056 -0.00159 -0.00177 -0.00185 -0.00076 -0.00058 0.00066 0.00083 0.00037 0.00031 0.00033 -0.00128 -0.00133 -0.00132 -0.00038 -0.00041 -0.00041 0.00126 0.00123 0.00122 -0.00038 -0.00054 -0.00009 -0.00066 -0.00081 -0.00036 -0.00042 -0.00057 -0.00013 0.00034 0.00012 0.00054 0.00037 0.00015 0.00057 0.00062 0.00040 0.00082 2.68070 1.87325 2.38672 2.79620 2.79615 2.59112 2.79542 2.79671 1.94027 2.91797 2.09439 2.07704 2.91494 2.08161 2.09352 2.11345 2.08828 2.08797 2.11281 1.86168 2.01608 2.17849 2.08846 1.96093 1.97264 1.97295 1.91395 1.90080 1.90329 1.89874 1.94042 1.90623 1.91494 1.88919 1.90309 1.94552 1.90366 1.90700 1.90400 1.96889 1.90614 1.89130 1.90377 1.88883 1.90197 1.90576 1.96954 1.90460 1.89217 1.88893 2.12126 1.95367 2.20826 0.00225 3.14121 0.93067 -1.14526 3.05917 -2.22986 1.97739 -0.10137 -0.93379 -3.06027 1.15009 2.22570 0.09922 -1.97361 0.00911 -3.13528 3.13102 -0.01336 1.06089 -1.04185 3.14023 -2.96403 1.21641 -0.88469 -1.06245 -3.14137 1.04042 2.96264 0.88372 -1.21767 -0.94832 1.20140 -3.02912 1.12889 -3.00458 -0.95192 -3.05445 -0.90473 1.14793 0.95242 3.03207 -1.19738 3.04485 -1.15869 0.89505 -1.13111 0.94853 3.00227 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000095 0.000023 0.002941 0.000752 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.525654e-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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 19 9 5 6 9 7 8 18 7 10 11 8 12 13 14 15 16 17 1.4185 0.9913 1.263 1.4797 1.4796 1.3712 1.479 1.4797 1.0267 1.5441 1.1083 1.0992 1.5426 1.1016 1.1079 1.1185 1.1051 1.1049 1.1182 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 9 5 5 6 7 7 8 3 3 3 7 7 10 3 3 3 8 8 12 4 4 4 5 5 14 4 4 4 6 6 16 1 1 2 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 19 6 9 9 8 18 18 7 10 11 10 11 11 8 12 13 12 13 13 5 14 15 14 15 15 6 16 17 16 17 17 2 3 3 106.6791 115.5138 124.8226 119.6536 112.3706 113.0574 113.0768 109.6656 108.916 109.0511 108.7948 111.1688 109.2102 109.7242 108.2438 109.0465 111.4578 109.0772 109.2547 109.1006 112.8179 109.2271 108.3508 109.0691 108.2107 108.9817 109.2042 112.8557 109.1151 108.4066 108.2159 121.5536 111.9278 126.5184 -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 = -0.0001|-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 D40 D41 D42 D43 D44 D45 D46 D47 19 19 6 6 6 9 9 9 5 5 5 9 9 9 5 5 6 6 8 8 8 18 18 18 7 7 7 18 18 18 3 3 3 10 10 10 11 11 11 3 3 3 12 12 12 13 13 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 2 3 7 10 11 7 10 11 8 12 13 8 12 13 1 2 1 2 5 14 15 5 14 15 6 16 17 6 16 17 4 14 15 4 14 15 4 14 15 4 16 17 4 16 17 4 16 0.1054 179.9447 53.3044 -65.6514 175.2501 -127.8593 113.1849 -5.9136 -53.4854 -175.3131 65.9275 127.614 5.7862 -112.9732 0.5654 -179.605 179.3569 -0.8136 60.7633 -59.7115 179.9032 -169.7534 69.7718 -50.6135 -60.8519 -179.9638 59.6357 169.6748 50.563 -69.8376 -54.3125 68.8663 -173.5506 64.718 -172.1032 -54.5201 -174.9832 -51.8045 65.7787 54.5506 173.718 -68.6356 174.4359 -66.3967 51.2497 -64.8434 54.324 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.06569999999999 AuxInfo=1/0/N:7,8,5,6,9,4,3,1,2/E:(1,2)(3,4)/CRV:5.3,9.1/rA:19OO1NNCCCCC3HHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s1s2s3;s5;s5;s6;s6;s7;s7;s8;s8;s4;s1;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.254416 0.000000 2.305061 2.332200 0.000000 4.950584 4.997389 2.856704 0.000000 2.756188 3.668985 1.464677 2.471224 0.000000 3.665926 2.862668 1.460793 2.467244 2.470790 0.000000 4.049653 4.699416 2.466947 1.464776 1.527296 2.877343 0.000000 4.698936 4.113840 2.464363 1.464747 2.880203 1.526155 2.410754 0.000000 1.362563 1.227842 1.393243 4.218575 2.523492 2.477394 3.684110 3.651384 0.000000 3.284722 4.173806 2.070823 2.784653 1.096815 2.785823 2.170623 3.335948 3.086188 0.000000 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0.00107 -0.00232 0.00140 -0.00398 -0.03044 1.20786 -0.50082 -0.34450 0.46534 0.34726 -0.05702 0.25022 0.18078 -0.48003 -0.09688 -0.30738 0.21931 0.00991 -0.25738 0.01735 -0.17522 -0.14872 0.14984 0.04709 0.49392 0.48890 0.43200 -0.15919 0.13864 0.14603 -0.32903 0.44457 0.10422 -0.04785 -0.56766 -0.14730 0.08619 0.29810 0.33632 0.00770 -0.01489 0.03404 0.02964 0.03230 -0.11665 -0.52406 -0.61271 -0.77492 0.50090 0.53952 -0.11394 0.08391 -1.26906 -1.30516 0.21859 -0.09054 -0.26324 0.28287 0.48743 -0.13783 0.12180 -0.40084 -0.31040 -0.41823 -0.11237 -0.22295 -0.10149 -0.00370 0.42656 0.29662 0.00744 -0.04516 -0.00481 -0.02132 0.00110 -0.04637 -0.02401 -0.00192 0.00546 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13221 0.85957 0.94339 0.86404 1.05476 1.15101 1.28916 0.26761 0.36686 0.51978 1.13244 0.85929 0.96742 0.83643 1.20474 1.12721 1.08357 0.37469 0.30038 0.40008 1.15911 0.83125 0.81724 0.65300 0.94916 0.95762 1.19753 0.09101 0.06753 0.41404 1.15937 0.83098 0.83897 0.75355 0.93956 0.89920 1.21048 0.13800 0.04073 0.45548 1.17426 0.81424 0.73556 0.60063 0.88301 0.83428 0.94600 0.06501 0.11248 0.18067 1.17425 0.81424 0.73488 0.60298 0.88221 0.84083 0.94233 0.07422 0.11499 0.17472 1.17427 0.81424 0.73332 0.61258 0.87580 0.86037 0.92222 0.11575 0.11535 0.19322 1.17427 0.81424 0.73358 0.61258 0.87736 0.85629 0.92518 0.11798 0.11019 0.19628 1.17443 0.81446 0.79892 0.10290 0.87251 0.82916 0.80528 0.13394 0.09072 0.15814 0.51674 0.25889 0.51257 0.23692 0.51051 0.23644 0.51651 0.25591 0.51993 0.28640 0.51899 0.25613 0.51893 0.25574 0.51981 0.28339 0.51400 0.22051 0.47442 0.13146 2.0140 1.6278 -0.8782 2.7344 -50.9745 -53.5377 -54.0243 -6.8302 -4.1953 -1.1680 1.8710 -0.6922 -1.1788 -6.8302 -4.1953 -1.1680 -22.5414 -0.7868 1.7373 9.4136 23.4746 -16.3819 -5.9595 -0.5924 2.0676 3.0830 -893.5989 -410.0327 -105.8109 -81.7213 -26.7703 -0.9229 -0.8381 4.7300 0.8659 -245.6636 -198.2212 -90.1579 -10.2452 4.5532 0.9831 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.06569999999999 AuxInfo=1/0/N:7,8,5,6,9,4,3,1,2/E:(1,2)(3,4)/CRV:5.3,9.1/rA:19OO1NNCCCCC3HHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s1s2s3;s5;s5;s6;s6;s7;s7;s8;s8;s4;s1;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.341391 0.000000 2.311936 2.353007 0.000000 4.866128 4.945933 2.829093 0.000000 2.747788 3.712039 1.479671 2.463043 0.000000 3.701506 2.867731 1.479613 2.460465 2.502938 0.000000 3.946464 4.681795 2.472170 1.479029 1.544144 2.920397 0.000000 4.647501 4.055356 2.471702 1.479711 2.922463 1.542556 2.458245 0.000000 1.418457 1.262985 1.371246 4.135647 2.527251 2.465198 3.623830 3.579921 0.000000 3.432145 4.299719 2.116877 2.736951 1.108348 2.803561 2.171544 3.352380 3.189167 0.000000 2.245654 3.887728 2.111708 3.426194 1.099155 3.428853 2.195070 3.895802 2.625286 1.799519 0.000000 3.910463 2.384362 2.103146 3.428410 3.423892 1.101569 3.893549 2.199124 2.509658 3.792596 4.206773 0.000000 4.277288 3.548137 2.118158 2.738876 2.807497 1.107900 3.354117 2.173492 3.136760 2.654106 3.798775 1.801614 0.000000 3.855001 4.626488 2.781046 2.172933 2.173230 3.350912 1.118496 2.764531 3.640317 3.084205 2.467940 4.126142 4.053174 0.000000 4.645267 5.674825 3.420490 2.117861 2.172715 3.909095 1.105116 3.406810 4.542778 2.457151 2.561803 4.933982 4.154368 1.801358 0.000000 5.651209 4.775411 3.420330 2.118036 3.911658 2.171794 3.406318 1.104947 4.483081 4.153176 4.936101 2.570570 2.459323 3.771526 4.223984 0.000000 4.606759 3.950087 2.779358 2.173740 3.351094 2.172334 2.764556 1.118167 3.592660 4.050438 4.128139 2.469534 3.085337 2.600244 3.772386 1.801012 0.000000 5.786751 5.869345 3.824848 1.026679 3.380717 3.378403 2.105003 2.105837 5.094362 3.631544 4.253013 4.256857 3.633420 2.576916 2.402194 2.402390 2.578527 0.000000 0.991270 2.367270 3.137185 5.774865 3.733048 4.405689 4.896624 5.415740 1.949808 4.387458 3.212215 4.404952 5.004196 4.711389 5.613834 6.381258 5.276925 6.689453 0.000000 3.0613068 1.1980255 0.9287649 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= 109 109 109 109 109 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 2775 NPrTT= 14080 LenC2= 2698 LenP2D= 9936. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 3.03D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 109 109 109 109 109 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -455.695774642657 -455.648882227443 0.046892415214 -455.841466443820 -0.192584216377 -455.847876646651 -0.006410202832 -455.909704159770 -0.061827513118 -455.912947010498 -0.003242850729 -455.913077181630 -0.000130171132 -455.913088022822 -0.000010841192 -455.913088905088 -0.000000882265 -455.912926947740 0.000161957347 -455.912927383615 -0.000000435875 -455.912927291929 0.000000091686 -455.912927426533 -0.000000134604 -455.912927434553 -0.000000008020 -455.912927434926 -0.000000000373 -455.912927434983 -0.000000000058 -455.912927434988 -0.000000000005 -455.912927435 17 4.543256394571e+02 -2.035009839150e+03 6.405656251347e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19657795. IVT= 56208 IEndB= 56208 NGot= 939524096 MDV= 920829324 LenX= 920829324 LenY= 920816783 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.92366459e-01 6.40427020e-01 -3.45518945e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.001860532 0.041880951 0.001706740 -0.023858762 -0.047999430 -0.005551626 -0.021676479 0.006668453 -0.014527713 0.004261547 0.000504543 0.011723612 -0.001254522 0.003175827 0.003059427 -0.001369239 -0.004461491 0.001984578 0.002906648 0.003877939 0.001942928 0.002362910 -0.004226478 0.001638817 0.039646035 0.005930332 0.007218814 0.006349542 0.003853252 0.007775990 -0.005027588 0.000842491 -0.002040129 -0.005229265 -0.001247839 -0.002555443 0.006104466 -0.002988550 0.007846325 -0.008224027 0.003527574 -0.013096577 0.002527089 0.005734567 0.002958164 0.002609209 -0.005530148 0.003156245 -0.008203758 -0.004199658 -0.012659941 0.011127036 0.000129914 0.001002875 -0.004911376 -0.005472248 -0.001583086 0.047999430 0.012115983 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -455.922493340680 -455.922523812987 -0.000030472307 -455.922522825036 0.000000987952 -455.922524121395 -0.000001296360 -455.922524154726 -0.000000033330 -455.922524163231 -0.000000008505 -455.922524163558 -0.000000000327 -455.922524163598 -0.000000000040 -455.922524163591 0.000000000006 -455.922524164 9 4.538338787373e+02 -2.028545569900e+03 6.376812231873e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19657609. IVT= 56208 IEndB= 56208 NGot= 939524096 MDV= 920829324 LenX= 920829324 LenY= 920816783 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 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 -18.795298 -18.736416 -14.034555 -13.989446 -10.039095 -9.933403 -9.931637 -9.929594 -9.928704 -1.002978 -0.916681 -0.873457 -0.821270 -0.704233 -0.659891 -0.593721 -0.564441 -0.510765 -0.488836 -0.442314 -0.422931 -0.419410 -0.408279 -0.396060 -0.386926 -0.355493 -0.353155 -0.336929 -0.319084 -0.316398 -0.310644 -0.258138 -0.219966 -0.208544 -0.176938 0.000815 0.041453 0.060155 0.086757 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-0.04051 0.04456 0.14441 -0.00873 0.03458 -0.04244 -0.77786 -0.29589 -0.26136 0.84496 0.11973 -0.40663 0.22423 -0.98851 -1.38664 0.46433 -0.41256 0.33790 0.52364 -0.34775 -0.13828 0.12181 -0.35470 -0.19179 -0.47795 -0.14054 -0.17758 -0.25244 0.01683 0.39409 0.28191 0.00022 -0.04341 -0.00931 -0.02500 0.00033 -0.03879 -0.04290 -0.00811 0.00590 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13234 0.85944 0.94965 0.89113 1.05252 1.11673 1.28134 0.28905 0.37766 0.52081 1.13252 0.85922 0.97110 0.85433 1.18820 1.09954 1.09589 0.38332 0.31019 0.41400 1.15914 0.83122 0.81996 0.65567 0.96094 0.95796 1.17702 0.09123 0.08076 0.39525 1.15934 0.83109 0.83165 0.74776 0.93069 0.89292 1.22455 0.14230 0.05510 0.48455 1.17431 0.81424 0.73572 0.61488 0.88397 0.82220 0.93443 0.06561 0.11286 0.17475 1.17431 0.81423 0.73499 0.61483 0.88289 0.82517 0.93264 0.07335 0.11097 0.17749 1.17433 0.81428 0.73251 0.62216 0.87016 0.84641 0.91301 0.11975 0.10784 0.19733 1.17433 0.81428 0.73264 0.62305 0.87189 0.84325 0.91493 0.12040 0.10469 0.19858 1.17452 0.81446 0.79969 0.13151 0.86157 0.81344 0.79526 0.12854 0.08235 0.16662 0.51145 0.26566 0.50957 0.23596 0.50750 0.24121 0.51165 0.26106 0.51076 0.29531 0.51471 0.26675 0.51464 0.26571 0.51079 0.29278 0.50575 0.22142 0.47398 0.13768 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N N C C C C C H H H H H H H H H H -0.470667 -0.308285 -0.129141 -0.299940 -0.332973 -0.340859 -0.397791 -0.398053 0.232041 0.222899 0.254474 0.251287 0.227286 0.193933 0.218542 0.219652 0.196429 0.272831 0.388334 0.00000 1.05652140e+00 5.87049375e-01 -2.39860523e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6854 1.4921 -0.6097 3.1320 -51.1188 -53.9062 -54.0900 -6.2048 -2.6027 -1.0958 1.9195 -0.8679 -1.0517 -6.2048 -2.6027 -1.0958 -11.7378 -1.2395 3.4523 10.7852 21.4341 -14.3490 -6.4138 -0.4403 3.1139 3.5317 -861.1110 -426.6324 -117.2416 -73.3993 -15.1412 -0.7300 1.1018 2.2649 2.1357 -245.4216 -194.6235 -94.3445 -11.9029 2.4104 -0.1864 0 -455.9225242 7.276E-9 4.863E-5 1.4271374,-0.6452289,-0.7819085,-4.6131471,-1.9350556,-0.814696 C01 [X(C5H10N2O2)] 1.0565214 0.5870494 -0.2398605 @ -0.000059745 0.000086019 -0.000012988 0.000018069 0.000091749 0.000013220 -0.000041897 -0.000013470 0.000009351 0.000070408 0.000003039 0.000081731 0.000007977 0.000059028 0.000010504 0.000031914 -0.000067645 0.000006825 -0.000077524 0.000112385 -0.000077997 -0.000075867 -0.000106901 -0.000067091 0.000087092 -0.000142465 0.000016919 0.000001495 -0.000021406 -0.000027520 0.000007729 -0.000022307 0.000011145 0.000001192 0.000018941 0.000011176 0.000000651 0.000015854 -0.000035633 0.000026441 -0.000022572 0.000053148 -0.000004406 -0.000036617 -0.000009182 -0.000002864 0.000030945 -0.000015211 0.000019785 0.000027774 0.000054099 -0.000005427 -0.000003221 -0.000043946 -0.000005023 -0.000009132 0.000021450 120.06569999999999 AuxInfo=1/0/N:7,8,5,6,9,4,3,1,2/E:(1,2)(3,4)/CRV:5.3,9.1/rA:19OO1NNCCCCC3HHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s1s2s3;s5;s5;s6;s6;s7;s7;s8;s8;s4;s1;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000131766 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C5H10N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 120.06569999999999 0 1 AuxInfo=1/0/N:7,8,5,6,9,4,3,1,2/E:(1,2)(3,4)/CRV:5.3,9.1/rA:19OO1NNCCCCC3HHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s1s2s3;s5;s5;s6;s6;s7;s7;s8;s8;s4;s1;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23751.inp" -scrdir="/scratch/" chk=000131766-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 000131766 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 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 2 2 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 (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| 0.000253 0.000073 0.005978 0.002282 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.114244e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 481.1079295907 110 256 110 35 35 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.06569999999999 AuxInfo=1/0/N:7,8,5,6,9,4,3,1,2/E:(1,2)(3,4)/CRV:5.3,9.1/rA:19OO1NNCCCCC3HHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s1s2s3;s5;s5;s6;s6;s7;s7;s8;s8;s4;s1;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.341391 0.000000 2.311935 2.353007 0.000000 4.866127 4.945932 2.829093 0.000000 2.747787 3.712039 1.479671 2.463042 0.000000 3.701506 2.867731 1.479614 2.460465 2.502939 0.000000 3.946464 4.681795 2.472170 1.479029 1.544144 2.920398 0.000000 4.647501 4.055356 2.471703 1.479711 2.922464 1.542557 2.458245 0.000000 1.418457 1.262984 1.371246 4.135647 2.527252 2.465198 3.623831 3.579922 0.000000 3.432144 4.299718 2.116877 2.736951 1.108348 2.803561 2.171545 3.352380 3.189168 0.000000 2.245653 3.887727 2.111707 3.426194 1.099155 3.428853 2.195071 3.895803 2.625286 1.799519 0.000000 3.910463 2.384362 2.103147 3.428411 3.423893 1.101569 3.893550 2.199125 2.509658 3.792597 4.206773 0.000000 4.277288 3.548136 2.118159 2.738876 2.807498 1.107899 3.354117 2.173491 3.136760 2.654107 3.798775 1.801614 0.000000 3.855001 4.626488 2.781046 2.172933 2.173229 3.350912 1.118496 2.764532 3.640318 3.084204 2.467940 4.126143 4.053174 0.000000 4.645267 5.674824 3.420490 2.117861 2.172714 3.909095 1.105116 3.406810 4.542778 2.457151 2.561803 4.933982 4.154368 1.801357 0.000000 5.651208 4.775410 3.420330 2.118036 3.911658 2.171794 3.406318 1.104946 4.483082 4.153176 4.936101 2.570571 2.459323 3.771526 4.223983 0.000000 4.606759 3.950087 2.779359 2.173740 3.351094 2.172335 2.764555 1.118167 3.592660 4.050438 4.128139 2.469535 3.085337 2.600244 3.772385 1.801012 0.000000 5.786751 5.869345 3.824848 1.026680 3.380717 3.378404 2.105003 2.105838 5.094363 3.631545 4.253013 4.256858 3.633421 2.576916 2.402193 2.402391 2.578527 0.000000 0.991271 2.367271 3.137184 5.774865 3.733048 4.405689 4.896624 5.415740 1.949808 4.387457 3.212214 4.404952 5.004196 4.711389 5.613833 6.381258 5.276925 6.689454 0.000000 C5H10N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.06569999999999 AuxInfo=1/0/N:7,8,5,6,9,4,3,1,2/E:(1,2)(3,4)/CRV:5.3,9.1/rA:19OO1NNCCCCC3HHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s1s2s3;s5;s5;s6;s6;s7;s7;s8;s8;s4;s1;/rC:;;;;;;;;;;;;;;;;;;; 3.0613059 1.1980256 0.9287648 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= 2775 NPrTT= 14080 LenC2= 2698 LenP2D= 9936. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 3.03D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 109 109 109 109 109 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -455.711972640386 -455.629710113665 0.082262526721 -455.839874836491 -0.210164722825 -455.838961151431 0.000913685060 -455.890599306406 -0.051638154975 -455.922321156057 -0.031721849652 -455.922622301697 -0.000301145640 -455.922678247344 -0.000055945647 -455.922689952228 -0.000011704883 -455.922547067738 0.000142884490 -455.922546978769 0.000000088969 -455.922547221593 -0.000000242824 -455.922547396094 -0.000000174502 -455.922547414470 -0.000000018376 -455.922547414665 -0.000000000194 -455.922547414734 -0.000000000069 -455.922547414736 -0.000000000002 -455.922547415 17 4.538337630621e+02 -2.028545433974e+03 6.376811939064e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=19657793. IVT= 56392 IEndB= 56392 NGot= 939524096 MDV= 920829140 LenX= 920829140 LenY= 920816599 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= 6105 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523792 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=19654912. 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 4.37D-15 1.67D-09 XBig12= 1.00D+02 6.18D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 4.37D-15 1.67D-09 XBig12= 2.52D+01 1.85D+00. 57 vectors produced by pass 2 Test12= 4.37D-15 1.67D-09 XBig12= 8.81D-02 4.67D-02. 57 vectors produced by pass 3 Test12= 4.37D-15 1.67D-09 XBig12= 2.96D-05 6.47D-04. 31 vectors produced by pass 4 Test12= 4.37D-15 1.67D-09 XBig12= 3.35D-09 1.32D-05. 4 vectors produced by pass 5 Test12= 4.37D-15 1.67D-09 XBig12= 3.28D-13 1.12D-07. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 263 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 72.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 89.690 1.547 75.456 -3.957 -0.453 53.191 139.379 10.976 130.493 -14.236 -3.435 85.475 (Enter /mnt/data/applications/G09/g09/l716.exe) PT455.300S 2017-07-16T02:42:03.000+02:00 -18.79530 -18.73642 -14.03456 -13.98945 -10.03909 -9.93340 -9.93164 -9.92959 -9.92871 -1.00298 -0.91668 -0.87346 -0.82127 -0.70423 -0.65989 -0.59372 -0.56444 -0.51077 -0.48884 -0.44231 -0.42293 -0.41941 -0.40828 -0.39606 -0.38693 -0.35549 -0.35315 -0.33693 -0.31908 -0.31640 -0.31064 -0.25814 -0.21997 -0.20854 -0.17694 0.00082 0.04145 0.06015 0.08676 0.10315 0.10341 0.11289 0.12823 0.13725 0.13957 0.15865 0.16457 0.16933 0.18720 0.19840 0.19962 0.20403 0.21514 0.23203 0.24835 0.28587 0.29015 0.30351 0.32179 0.33542 0.33928 0.35037 0.38031 0.40675 0.41279 0.43163 0.43699 0.45874 0.49538 0.50924 0.56296 0.57921 0.61705 0.65241 0.65932 0.68721 0.76576 0.77298 0.79308 0.81442 0.83894 0.84961 0.90303 0.91247 0.92945 0.94630 0.96366 1.00901 1.01286 1.06959 1.10857 1.11577 1.14844 1.17647 1.20472 1.23141 1.38011 1.44918 1.45778 1.58572 1.68921 22.34315 22.47941 22.54935 22.60311 22.65030 31.47201 31.48803 41.46396 41.55014 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N N C C C C C H H H H H H H H H H -0.470670 -0.308284 -0.129176 -0.299993 -0.332826 -0.340921 -0.397834 -0.398012 0.232028 0.222867 0.254454 0.251299 0.227315 0.193945 0.218551 0.219652 0.196431 0.272839 0.388335 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O N N C C C C C -0.082336 -0.308284 -0.129176 -0.027154 0.144495 0.137693 0.014661 0.018071 0.232028 0.00000 -1.04145151e+00 -6.16018934e-01 -2.33063123e-01 8.96903781e+01 1.54719078e+00 7.54563367e+01 -3.95664707e+00 -4.52585908e-01 5.31911958e+01 -27.3087 -8.7431 0.0003 0.0004 0.0010 2.1327 60.0828 108.5618 194.7270 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 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 60.0195 108.5358 194.7072 264.9357 295.1663 349.6760 405.1366 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