Gaussian 09 GINC-KIMIK2102 CBGUSER 000000779 EM64L-G09RevD.01 11-Apr-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 110.0477 0 1 AuxInfo=1/0/N:6,7,5,8,4,1,2,3/CRV:4.3,8.1/rA:17OOO1NCCCC3HHHHHHHHH/rB:;;;s4;s5;s1s6;s2s3s5;s5;s6;s6;s7;s7;s4;s4;s1;s2;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16257.inp" -scrdir="/scratch/" chk=000000779.chk nprocshared=8 mem=21GB #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 000000779 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 16 16 14 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 2 0 0 0 0 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 (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 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 16 8 17 8 5 14 15 6 8 9 7 10 11 12 13 1.42 0.9725 1.3598 0.981 1.2243 1.4627 1.0192 1.019 1.5365 1.5195 1.0954 1.5269 1.0981 1.0991 1.0948 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 5 5 14 4 4 4 6 6 8 5 5 5 7 7 10 1 1 1 6 6 12 2 2 3 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 16 17 14 15 15 6 8 9 8 9 9 7 10 11 10 11 11 6 12 13 12 13 13 3 5 5 107.1101 111.8465 110.0847 110.0134 106.7507 112.3033 107.2527 108.4004 109.9336 110.5074 108.3074 114.9374 109.7878 110.0951 108.2896 108.6792 104.521 111.0825 108.2462 107.8043 110.1889 110.8617 108.5619 122.5878 111.8891 125.5201 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 17 17 14 14 14 15 15 15 4 4 4 8 8 8 9 9 9 4 4 6 6 9 9 5 5 5 10 10 10 11 11 11 1 1 1 2 2 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 8 8 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 6 12 13 3 5 6 8 9 6 8 9 7 10 11 7 10 11 7 10 11 2 3 2 3 2 3 1 12 13 1 12 13 1 12 13 179.6662 58.5649 -58.6879 -0.2678 -179.6702 -59.2205 61.6601 178.4005 -176.593 -55.7124 61.028 -57.3822 -179.7325 65.725 -176.707 60.9426 -53.5999 63.7954 -58.5549 -173.0974 175.2578 -4.1236 -62.375 118.2436 58.4562 -120.9251 -178.5939 -58.6412 61.5639 -55.4399 64.5129 -175.282 57.5456 177.4984 -62.2965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 87 102 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 17 17 17 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= 2211 NPrTT= 11221 LenC2= 2125 LenP2D= 7819. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 3.67D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00102 0.00297 0.00350 0.00682 0.01289 0.02202 0.02678 0.03648 0.03740 0.04569 0.04735 0.05491 0.05592 0.06019 0.06495 0.08151 0.11278 0.12016 0.13393 0.15220 0.15925 0.16012 0.16322 0.17020 0.18903 0.21994 0.22434 0.23357 0.26126 0.28957 0.30338 0.31190 0.33441 0.33871 0.34073 0.34342 0.34474 0.34992 0.42766 0.44484 0.44655 0.49960 0.51186 0.52954 0.89213 RFO step: Lambda=-6.53958448D-08. 1 2 0.00093335 0.00000069 0.00000076 0.00000044 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 2.78611 1.87065 2.64931 1.88222 2.36270 2.77529 1.94151 1.93875 2.93754 2.91547 2.09114 2.89362 2.08715 2.09262 2.10238 2.09253 1.90762 1.91471 1.96055 1.98387 1.92966 1.93657 1.97208 1.89892 1.89724 1.88817 1.86792 1.94924 1.91256 1.91610 1.90560 1.90102 1.87787 1.85046 1.93237 1.95126 1.91763 1.91704 1.89490 2.13516 1.94616 2.20182 -3.03303 1.17102 -0.94424 -0.02499 3.10690 -1.13462 1.00132 3.07323 2.94102 -1.20623 0.86568 -1.08637 3.08296 1.02411 3.01798 0.90413 -1.15473 0.99542 -1.11843 3.10590 2.82093 -0.33082 -1.30448 1.82696 0.73110 -2.42064 -3.14156 -1.05275 1.03058 -1.02367 1.06514 -3.13471 1.02239 3.11120 -1.08866 0.00006 -0.00001 -0.00006 -0.00002 0.00004 0.00005 0.00001 0.00001 -0.00001 -0.00010 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00003 0.00000 0.00001 0.00001 -0.00002 -0.00003 0.00000 0.00000 0.00003 -0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00003 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00002 -0.00004 0.00000 -0.00020 0.00002 0.00010 0.00013 0.00006 0.00005 -0.00009 -0.00009 0.00001 0.00003 0.00002 -0.00003 0.00002 0.00001 0.00001 -0.00002 -0.00031 -0.00030 -0.00018 -0.00003 -0.00013 -0.00006 0.00006 0.00004 0.00013 -0.00004 0.00003 0.00001 -0.00009 0.00005 0.00005 -0.00006 0.00005 0.00004 -0.00002 0.00006 -0.00007 0.00004 0.00016 -0.00019 -0.00017 -0.00014 -0.00011 0.00006 -0.00008 -0.00126 -0.00129 -0.00125 -0.00049 -0.00052 -0.00048 0.00017 0.00030 0.00021 0.00031 0.00044 0.00035 0.00011 0.00023 0.00015 -0.00046 -0.00061 -0.00054 -0.00069 -0.00039 -0.00054 0.00088 0.00090 0.00084 0.00083 0.00084 0.00078 0.00086 0.00088 0.00081 0.00017 0.00000 -0.00001 -0.00003 0.00003 0.00013 0.00003 0.00003 0.00009 -0.00030 0.00001 0.00004 -0.00002 0.00000 -0.00004 -0.00008 -0.00021 -0.00002 0.00016 0.00019 -0.00004 -0.00010 0.00009 -0.00001 0.00009 -0.00017 0.00010 -0.00008 0.00018 -0.00010 -0.00006 0.00007 0.00000 -0.00004 -0.00015 -0.00028 0.00011 0.00010 0.00026 -0.00013 0.00003 0.00010 -0.00031 -0.00033 -0.00036 0.00001 -0.00007 -0.00108 -0.00097 -0.00080 -0.00130 -0.00120 -0.00103 0.00055 0.00056 0.00052 0.00044 0.00045 0.00041 0.00037 0.00038 0.00034 -0.00016 -0.00025 -0.00016 -0.00024 -0.00026 -0.00035 -0.00002 -0.00017 0.00028 0.00011 -0.00004 0.00041 0.00011 -0.00004 0.00042 0.00013 0.00001 -0.00021 -0.00001 0.00013 0.00027 0.00008 0.00007 0.00000 -0.00039 0.00002 0.00006 0.00000 -0.00003 -0.00003 -0.00007 -0.00020 -0.00005 -0.00016 -0.00011 -0.00023 -0.00013 -0.00004 -0.00007 0.00015 -0.00013 0.00022 -0.00012 0.00021 -0.00009 -0.00016 0.00011 0.00005 -0.00010 -0.00010 -0.00024 0.00009 0.00017 0.00019 -0.00010 0.00019 -0.00009 -0.00048 -0.00047 -0.00048 0.00007 -0.00016 -0.00234 -0.00226 -0.00205 -0.00179 -0.00172 -0.00151 0.00073 0.00086 0.00073 0.00075 0.00089 0.00076 0.00048 0.00062 0.00048 -0.00062 -0.00086 -0.00070 -0.00093 -0.00066 -0.00089 0.00086 0.00073 0.00112 0.00094 0.00080 0.00119 0.00098 0.00084 0.00123 2.78625 1.87066 2.64910 1.88220 2.36283 2.77555 1.94160 1.93882 2.93754 2.91508 2.09115 2.89369 2.08715 2.09259 2.10235 2.09246 1.90742 1.91467 1.96039 1.98376 1.92943 1.93644 1.97204 1.89885 1.89739 1.88804 1.86814 1.94912 1.91277 1.91601 1.90544 1.90113 1.87792 1.85035 1.93228 1.95102 1.91772 1.91721 1.89509 2.13506 1.94635 2.20172 -3.03351 1.17055 -0.94472 -0.02493 3.10674 -1.13696 0.99906 3.07118 2.93922 -1.20794 0.86418 -1.08565 3.08383 1.02484 3.01873 0.90502 -1.15397 0.99590 -1.11781 3.10638 2.82030 -0.33168 -1.30518 1.82603 0.73045 -2.42153 -3.14070 -1.05202 1.03170 -1.02273 1.06595 -3.13352 1.02336 3.11204 -1.08743 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000101 0.000020 0.003512 0.000933 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.271852e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 16 8 17 8 5 14 15 6 8 9 7 10 11 12 13 1.4743 0.9899 1.402 0.996 1.2503 1.4686 1.0274 1.0259 1.5545 1.5428 1.1066 1.5312 1.1045 1.1074 1.1125 1.1073 -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 = 0.0|-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 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 7 8 5 5 14 4 4 4 6 6 8 5 5 5 7 7 10 1 1 1 6 6 12 2 2 3 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 16 17 14 15 15 6 8 9 8 9 9 7 10 11 10 11 11 6 12 13 12 13 13 3 5 5 109.2986 109.7051 112.3314 113.6674 110.5611 110.9574 112.9917 108.8 108.7037 108.1843 107.0239 111.6834 109.5819 109.7846 109.1828 108.9204 107.594 106.0235 110.7169 111.7989 109.8721 109.8384 108.5697 122.3357 111.5068 126.1549 -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 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 16 16 16 17 17 14 14 14 15 15 15 4 4 4 8 8 8 9 9 9 4 4 6 6 9 9 5 5 5 10 10 10 11 11 1 1 1 2 2 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 8 8 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 6 12 13 3 5 6 8 9 6 8 9 7 10 11 7 10 11 7 10 11 2 3 2 3 2 3 1 12 13 1 12 13 1 12 -173.7799 67.0944 -54.101 -1.4321 178.0121 -65.0089 57.3715 176.0832 168.508 -69.1117 49.6001 -62.2445 176.6408 58.6771 172.9175 51.8028 -66.1609 57.0334 -64.0812 177.955 161.6271 -18.9546 -74.7412 104.6771 41.8892 -138.6925 -179.9982 -60.3181 59.0479 -58.652 61.0281 -179.6058 58.5784 178.2585 -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 0 110.0477 AuxInfo=1/0/N:6,7,5,8,4,1,2,3/CRV:4.3,8.1/rA:17OOO1NCCCC3HHHHHHHHH/rB:;;;s4;s5;s1s6;s2s3s5;s5;s6;s6;s7;s7;s4;s4;s1;s2;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.179728 0.000000 5.843580 2.267427 0.000000 4.350345 3.620674 2.695854 0.000000 3.820937 2.387133 2.443211 1.462727 0.000000 2.430567 2.914129 3.468367 2.491253 1.536513 0.000000 1.419982 4.356499 4.806553 3.034955 2.582772 1.526912 0.000000 4.931254 1.359795 1.224296 2.401400 1.519468 2.502315 3.897101 0.000000 4.163153 2.630561 3.125602 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0.07993 -0.04654 -0.02727 -0.07135 -0.01142 0.05336 0.01457 -0.00710 -0.02057 -0.05221 -0.00519 -0.01167 0.00552 -0.04010 -0.00017 0.00020 0.02385 0.05233 0.00632 0.03974 -0.11478 -0.05922 -0.07627 -0.02112 -0.05064 -0.19215 0.03003 0.29366 0.09336 -0.06462 -0.00990 -0.01259 -0.08309 -0.03476 0.40804 -0.74510 0.08129 0.57961 0.03575 -0.25103 -0.61603 0.47540 -0.16599 -0.07515 -0.04872 -0.05908 0.15689 -0.08766 0.00957 -0.11079 0.62841 -0.00380 -0.00682 -0.00105 -0.00234 0.00038 -0.00035 -0.02735 -0.00385 -0.00008 -0.00006 0.00075 -0.00005 0.00093 0.00030 0.00035 0.00117 0.00105 -0.00224 0.00710 -0.00292 -0.02684 -0.03062 0.04477 0.02863 0.08899 -0.03875 0.07199 -0.04933 -0.02950 -0.00434 -0.03482 -0.01827 -0.01352 0.05886 -0.00518 0.00961 -0.08686 0.02968 0.00168 0.01817 -0.05890 -0.26856 0.93882 -0.44032 0.20382 0.22532 0.16612 0.98185 -0.22862 -0.21884 -0.75151 0.00231 0.21339 0.30846 0.14424 0.06079 -0.54767 -0.00520 -0.05859 -0.03116 -0.11083 -0.07104 0.22548 0.58335 0.11529 -0.21393 -0.38740 -0.26173 -0.29451 -0.10047 -0.05762 -0.01610 -0.17100 -0.03939 -0.12625 0.23470 -0.19872 -0.07847 -0.13800 -0.23648 0.62453 -1.05706 1.72837 0.64916 -0.38173 -0.07695 0.00953 0.07504 0.08435 -0.08237 -0.08245 -0.30837 -0.14888 -0.49910 0.02467 -0.05675 -0.00351 -0.04517 -0.05419 -0.01755 -0.00903 -0.03660 -0.00083 0.00502 -0.03253 -0.00180 0.00034 -0.00002 -0.00002 0.00003 0.00036 0.00009 0.00011 -0.00001 0.08983 -0.09294 -0.00028 -0.01562 -0.05092 0.12016 0.16736 -0.08034 -0.06378 -0.01676 0.01670 -0.05999 0.04385 -0.01048 0.07482 0.06826 -0.09789 0.03358 0.02518 0.00338 0.00194 0.00295 0.01311 0.04130 -0.00189 0.17030 0.08808 0.04581 -0.01768 -0.01865 -0.03467 -0.03915 0.02409 -0.02500 -0.06971 -0.00413 -0.00545 -0.06140 -0.01049 0.06589 0.00996 0.02637 0.05897 0.01833 0.00461 -0.04750 -0.00199 -0.02399 0.15108 -0.00430 0.00028 0.11539 -0.09655 0.01906 -0.18378 0.15523 0.06654 -0.11508 0.07005 -0.08813 -0.32162 -0.01374 -0.02840 0.44077 0.20289 0.42206 0.48024 -0.26222 0.53821 -0.43342 -0.26284 -0.11913 -0.32532 -0.02098 0.35346 -0.26089 0.34226 0.22031 0.21923 0.38367 -0.47186 -0.15778 -0.01490 0.00154 0.00274 0.00345 -0.00340 -0.02562 0.00086 0.01357 0.00039 -0.00005 0.00009 0.00024 -0.00046 0.00179 0.00014 0.00012 0.00770 0.00769 -0.00060 -0.00922 -0.02121 0.05029 0.08231 -0.04136 -0.04546 -0.01024 0.03019 -0.02519 0.02390 -0.00863 0.04923 0.04241 -0.07180 0.02272 0.02362 0.00092 0.01074 0.02381 0.01641 0.05208 -0.01986 1.21592 0.63211 0.24751 -0.13518 -0.03454 -0.47849 -0.37709 0.27493 -0.23352 -0.44135 0.29644 0.16481 -0.48846 0.17223 0.36020 -0.04573 0.20020 0.26976 0.04563 -0.31329 -0.02782 -0.80402 -0.07373 0.40959 0.00667 -0.18222 0.22718 -0.02875 0.32989 -0.07981 0.16460 -0.03027 0.00247 0.05160 0.12346 0.61228 0.15398 0.19619 -1.60532 -0.29446 -0.69802 -0.75756 0.05821 -0.77008 0.12050 0.16075 -0.29341 -0.11673 0.56310 -0.07888 -0.60429 0.13753 0.25454 -0.33911 -0.13938 0.36328 0.09877 -0.00547 -0.03694 -0.07012 0.04113 -0.01239 -0.00588 -0.00779 -0.00183 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 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 H 1S 2S 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 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 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 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 H 1S|2S|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 1.13227 0.85955 0.94138 0.90031 0.97035 1.21946 1.27891 0.18875 0.45911 0.48997 1.13229 0.85943 0.95167 0.86681 1.15775 1.07082 1.24821 0.36161 0.26361 0.48238 1.13248 0.85921 0.97501 0.83203 1.13024 1.23737 1.03183 0.29414 0.40337 0.32417 1.15936 0.83105 0.84131 0.78345 1.13539 0.95147 0.98731 0.41965 0.23471 0.19050 1.17430 0.81411 0.73482 0.56464 0.86963 0.81088 0.94209 0.06737 0.02478 0.21233 1.17424 0.81421 0.72815 0.60580 0.84771 0.92136 0.91761 0.03247 0.18093 0.16965 1.17433 0.81426 0.74687 0.58103 0.80631 0.89579 0.91374 0.06774 0.15709 0.17821 1.17463 0.81384 0.81483 0.21149 0.90123 0.79563 0.75734 0.13596 0.11474 0.15684 0.51617 0.22142 0.51172 0.23886 0.51407 0.26847 0.52440 0.29113 0.52182 0.25868 0.50628 0.22868 0.50824 0.21205 0.49868 0.15239 0.47825 0.14107 -0.1211 0.1266 1.2701 1.2821 -43.6606 -49.0314 -48.0691 -8.0691 0.6891 0.3385 3.2598 -2.1110 -1.1488 -8.0691 0.6891 0.3385 29.4385 10.7861 0.1083 -25.7496 2.2371 20.6072 -4.1073 -1.5174 -6.6035 8.3293 -884.7752 -305.3464 -100.0907 -111.5484 10.2978 -4.2224 5.8152 0.2283 1.1988 -210.3413 -218.4706 -69.5480 -0.8322 0.4631 2.6052 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 110.0477 AuxInfo=1/0/N:6,7,5,8,4,1,2,3/CRV:4.3,8.1/rA:17OOO1NCCCC3HHHHHHHHH/rB:;;;s4;s5;s1s6;s2s3s5;s5;s6;s6;s7;s7;s4;s4;s1;s2;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.258741 0.000000 5.769075 2.324610 0.000000 4.335356 3.714188 2.900171 0.000000 3.808066 2.435494 2.493890 1.468618 0.000000 2.400983 3.063934 3.415056 2.491250 1.554477 0.000000 1.474348 4.386427 4.804041 3.014423 2.553431 1.531239 0.000000 4.912878 1.401955 1.250286 2.511392 1.542801 2.516893 3.889092 0.000000 4.091688 2.536537 3.244437 2.104476 1.106582 2.171303 2.753349 2.145791 0.000000 2.617887 2.701663 3.698251 3.437334 2.187941 1.104470 2.162395 2.681616 2.526766 0.000000 2.614407 3.563008 3.342486 2.739683 2.192711 1.107368 2.161157 2.804703 3.091048 1.784798 0.000000 2.138203 4.434317 5.235700 3.402099 2.802411 2.177284 1.112531 4.167406 2.540428 2.507783 3.086921 0.000000 2.147642 5.001130 4.975488 2.665228 2.789445 2.172945 1.107318 4.235519 3.089306 3.082002 2.511098 1.802363 0.000000 4.544466 4.089928 2.750251 1.027405 2.087828 2.770728 3.433203 2.743037 2.982592 3.749983 2.591537 4.068501 3.004600 0.000000 5.272095 3.998897 3.098733 1.025941 2.102157 3.405862 3.882694 2.848513 2.389322 4.253481 3.732012 4.073952 3.496839 1.687750 0.000000 0.989907 6.152768 6.640461 4.909219 4.555584 3.274102 2.029360 5.781407 4.737089 3.555162 3.500239 2.453004 2.387371 5.150378 5.797133 0.000000 6.100044 0.996026 2.409599 4.459660 3.306895 3.913477 5.310427 1.974640 3.489646 3.505307 4.239310 5.413434 5.910624 4.700949 4.673615 7.026146 0.000000 3.5061930 1.0309648 0.8856629 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= 98 98 98 98 98 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 2211 NPrTT= 11221 LenC2= 2126 LenP2D= 7799. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 4.07D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 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= 98 98 98 98 98 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -437.465531855703 -437.544501145952 -0.078969290249 -437.625274783180 -0.080773637228 -436.945443180286 0.679831602894 -437.618868987561 -0.673425807276 -437.700035477417 -0.081166489855 -437.701348406713 -0.001312929296 -437.701451689985 -0.000103283272 -437.701466456572 -0.000014766587 -437.701506116322 -0.000039659749 -437.701505747476 0.000000368845 -437.701506219698 -0.000000472222 -437.701506228814 -0.000000009117 -437.701506233225 -0.000000004411 -437.701506233558 -0.000000000332 -437.701506233567 -0.000000000010 -437.701506233569 -0.000000000002 -437.701506234 17 4.362867079530e+02 -1.808930616538e+03 5.439269091859e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=12746283. IVT= 48768 IEndB= 48768 NGot= 2818572288 MDV= 2806754995 LenX= 2806754995 LenY= 2806744950 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.76396727e-02 4.98243747e-02 4.99695256e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 8 7 6 6 6 6 1 1 1 1 1 1 1 1 1 0.007716056 0.029302202 -0.020330343 0.007872330 0.024355529 0.012211951 -0.030108110 -0.019985530 -0.022809866 0.011868960 -0.008439870 0.004572833 0.001554046 -0.008651772 -0.006091802 0.008917354 0.009053355 -0.003714819 -0.015012637 -0.018498786 0.010436398 0.018164997 0.011696675 0.014562678 0.001645799 0.003003086 0.006930028 -0.001473211 0.004138301 0.003943399 -0.000772773 -0.003386258 -0.007023734 -0.005728955 -0.003358467 0.013530011 -0.007699578 -0.011852800 0.001404795 0.002882600 -0.002523643 -0.009601168 -0.004727716 -0.007205777 0.005668380 0.015521549 -0.002337663 0.000537822 -0.010620709 0.004691417 -0.004226563 0.030108110 0.011746947 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -437.712855489941 -437.712979927867 -0.000124437926 -437.712976788729 0.000003139138 -437.712981295528 -0.000004506799 -437.712982248667 -0.000000953140 -437.712982039298 0.000000209370 -437.712982318116 -0.000000278819 -437.712982341259 -0.000000023143 -437.712982346678 -0.000000005419 -437.712982346755 -0.000000000076 -437.712982346774 -0.000000000019 -437.712982346778 -0.000000000004 -437.712982347 12 4.357448169811e+02 -1.797027123975e+03 5.384260482325e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=12745640. IVT= 48768 IEndB= 48768 NGot= 2818572288 MDV= 2806754995 LenX= 2806754995 LenY= 2806744950 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= 4851 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 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 -18.816406 -18.773799 -18.754576 -13.985726 -10.037973 -9.956469 -9.938953 -9.901468 -1.021524 -0.942421 -0.919077 -0.821681 -0.703989 -0.641282 -0.561440 -0.531642 -0.469279 -0.462585 -0.437018 -0.422919 -0.409170 -0.397882 -0.376359 -0.352616 -0.332640 -0.324703 -0.309093 -0.281692 -0.274780 -0.240233 -0.214975 -0.194101 -0.056979 0.028941 0.040419 0.061480 0.111014 0.116003 0.118129 0.126946 0.148166 0.150600 0.165826 0.181491 0.197808 0.208641 0.221300 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2.247045 2.878069 2.135140 2.229110 2.431821 2.566356 2.382578 2.612932 2.438477 2.265497 2.543973 2.630041 2.723248 2.889130 2.787515 3.076689 3.213477 3.066850 3.011203 2.713956 2.750250 2.831892 2.622081 2.639354 2.677629 2.915027 2.809393 2.959134 3.406024 4.847552 4.598590 5.132251 57.406900 57.404078 57.396253 57.377949 80.074033 105.854662 105.852182 105.842971 4.357448169811D+02 PT865.900S 2017-04-11T17:21:53.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O N C C C C H H H H H H H H H -0.440076 -0.394581 -0.219846 -0.534176 -0.214947 -0.392104 -0.335385 0.123479 0.262415 0.249420 0.217458 0.184464 0.219508 0.265045 0.279717 0.348930 0.380679 0.00000 -9.95647 -9.93895 -9.90147 -1.02152 -0.94242 -0.91908 -0.82168 -0.70399 -0.64128 -0.56144 -0.53164 -0.46928 -0.46259 -0.43702 -0.42292 -0.40917 -0.39788 -0.37636 -0.35262 -0.33264 -0.32470 -0.30909 -0.28169 -0.27478 -0.24023 -0.21497 -0.19410 -0.05698 0.02894 0.04042 0.06148 0.11101 0.11600 0.11813 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9 H 1S 2S 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 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 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 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 H 1S|2S|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 1.13237 0.85949 0.94556 0.91747 0.96478 1.21279 1.25368 0.20780 0.46941 0.49340 1.13238 0.85937 0.95463 0.88604 1.15045 1.06849 1.22421 0.37678 0.29421 0.46810 1.13255 0.85915 0.97860 0.84512 1.12078 1.21777 1.03518 0.31721 0.42105 0.30226 1.15932 0.83116 0.83394 0.77941 1.18064 0.92413 0.97149 0.49716 0.20677 0.18607 1.17435 0.81414 0.73179 0.58056 0.86095 0.79877 0.93765 0.06952 0.00866 0.19540 1.17429 0.81418 0.72954 0.60962 0.83790 0.91804 0.90947 0.03184 0.18399 0.17441 1.17443 0.81425 0.74469 0.60853 0.78160 0.90325 0.89028 0.06834 0.17311 0.16538 1.17476 0.81381 0.81547 0.25582 0.86936 0.77358 0.75944 0.13523 0.12081 0.13531 0.51143 0.24744 0.50985 0.24517 0.51005 0.26746 0.51565 0.30359 0.51284 0.25751 0.49807 0.22240 0.50190 0.21665 0.49026 0.16581 0.47261 0.14767 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O N C C C C H H H H H H H H H -0.456749 -0.414645 -0.229674 -0.570072 -0.171788 -0.383289 -0.323860 0.146429 0.241128 0.244982 0.222494 0.180765 0.229642 0.279535 0.281448 0.343933 0.379722 0.00000 2.41832246e-02 -2.65854698e-01 6.82019401e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0615 -0.6757 1.7335 1.8616 -44.2370 -46.3076 -49.4144 -6.6540 -0.5442 -0.2735 2.4160 0.3454 -2.7614 -6.6540 -0.5442 -0.2735 30.0439 2.2722 2.9284 -27.4606 1.1115 22.9649 -0.5673 -5.0811 -3.4981 6.4300 -861.7537 -290.0934 -125.2895 -82.7907 -10.6306 8.2665 -3.6093 -3.7411 -5.1002 -207.1037 -228.1100 -72.8773 1.9581 -2.6546 9.9817 0 -437.7129823 3.911E-9 4.283E-5 1.7962188,0.2568031,-2.0530219,-4.9470737,-0.4046209,-0.2033441 C01 [X(C4H9N1O3)] 0.0241832 -0.2658547 0.6820194 @ 0.000052615 0.000030423 -0.000055673 -0.000023279 -0.000036807 -0.000042924 -0.000032938 0.000001588 -0.000021354 0.000047541 -0.000025467 -0.000013166 -0.000117490 0.000108526 -0.000048520 0.000006043 0.000008554 0.000011292 -0.000071490 -0.000081921 0.000092912 0.000118310 -0.000013861 0.000097467 0.000010467 -0.000005081 0.000006963 0.000017612 -0.000001837 -0.000004003 -0.000016371 0.000002597 0.000007109 0.000010556 0.000015036 -0.000021874 0.000020442 0.000032648 -0.000031538 -0.000020720 -0.000010126 -0.000003240 0.000002098 -0.000015567 -0.000002234 -0.000015553 0.000007631 0.000016080 0.000012158 -0.000016336 0.000012705 110.0477 AuxInfo=1/0/N:6,7,5,8,4,1,2,3/CRV:4.3,8.1/rA:17OOO1NCCCC3HHHHHHHHH/rB:;;;s4;s5;s1s6;s2s3s5;s5;s6;s6;s7;s7;s4;s4;s1;s2;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2105 CBGUSER 000000779 EM64L-G09RevD.01 11-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C4H9NO3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 110.0477 0 1 AuxInfo=1/0/N:6,7,5,8,4,1,2,3/CRV:4.3,8.1/rA:17OOO1NCCCC3HHHHHHHHH/rB:;;;s4;s5;s1s6;s2s3s5;s5;s6;s6;s7;s7;s4;s4;s1;s2;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16458.inp" -scrdir="/scratch/" chk=000000779-Freq.chk nprocshared=8 mem=21GB #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 000000779 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 16 16 14 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 2 0 0 0 0 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 (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| 0.000143 0.000049 0.032932 0.008971 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.595013e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 385.1432465584 98 228 98 32 32 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 110.0477 AuxInfo=1/0/N:6,7,5,8,4,1,2,3/CRV:4.3,8.1/rA:17OOO1NCCCC3HHHHHHHHH/rB:;;;s4;s5;s1s6;s2s3s5;s5;s6;s6;s7;s7;s4;s4;s1;s2;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.258742 0.000000 5.769076 2.324610 0.000000 4.335356 3.714189 2.900172 0.000000 3.808067 2.435494 2.493890 1.468618 0.000000 2.400983 3.063934 3.415057 2.491250 1.554477 0.000000 1.474349 4.386426 4.804041 3.014423 2.553430 1.531238 0.000000 4.912878 1.401955 1.250286 2.511393 1.542802 2.516893 3.889092 0.000000 4.091688 2.536536 3.244437 2.104476 1.106582 2.171303 2.753348 2.145791 0.000000 2.617887 2.701664 3.698252 3.437334 2.187941 1.104470 2.162394 2.681617 2.526766 0.000000 2.614407 3.563009 3.342486 2.739683 2.192711 1.107368 2.161157 2.804703 3.091048 1.784797 0.000000 2.138204 4.434318 5.235700 3.402099 2.802411 2.177284 1.112530 4.167407 2.540428 2.507783 3.086920 0.000000 2.147643 5.001130 4.975488 2.665227 2.789444 2.172944 1.107319 4.235519 3.089305 3.082001 2.511097 1.802363 0.000000 4.544467 4.089928 2.750251 1.027405 2.087828 2.770729 3.433202 2.743037 2.982592 3.749983 2.591537 4.068500 3.004600 0.000000 5.272096 3.998897 3.098733 1.025941 2.102156 3.405862 3.882694 2.848514 2.389322 4.253481 3.732012 4.073951 3.496839 1.687750 0.000000 0.989907 6.152769 6.640461 4.909219 4.555584 3.274102 2.029361 5.781408 4.737089 3.555162 3.500239 2.453004 2.387372 5.150379 5.797133 0.000000 6.100044 0.996025 2.409599 4.459660 3.306896 3.913477 5.310427 1.974640 3.489645 3.505307 4.239310 5.413434 5.910623 4.700949 4.673615 7.026147 0.000000 C4H9NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 110.0477 AuxInfo=1/0/N:6,7,5,8,4,1,2,3/CRV:4.3,8.1/rA:17OOO1NCCCC3HHHHHHHHH/rB:;;;s4;s5;s1s6;s2s3s5;s5;s6;s6;s7;s7;s4;s4;s1;s2;/rC:;;;;;;;;;;;;;;;;; 3.5061921 1.0309646 0.8856627 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= 2211 NPrTT= 11221 LenC2= 2126 LenP2D= 7799. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 4.07D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 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= 97 97 98 98 98 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -437.478481297680 -437.552591683342 -0.074110385662 -437.616392644826 -0.063800961484 -437.002802666115 0.613589978711 -437.649385630121 -0.646582964006 -437.710649365643 -0.061263735522 -437.712503856482 -0.001854490839 -437.712938727111 -0.000434870629 -437.712954337872 -0.000015610760 -437.712955349462 -0.000001011591 -437.712972086649 -0.000016737186 -437.712972107741 -0.000000021092 -437.712972105392 0.000000002349 -437.712972129738 -0.000000024346 -437.712972131405 -0.000000001667 -437.712972131446 -0.000000000041 -437.712972131448 -0.000000000002 -437.712972131 17 4.357448223691e+02 -1.797027045256e+03 5.384260041974e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=12745804. IVT= 48932 IEndB= 48932 NGot= 2818572288 MDV= 2806754831 LenX= 2806754831 LenY= 2806744786 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= 4851 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 2818572016 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=12739838. 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 3.91D-15 1.85D-09 XBig12= 6.46D+01 3.70D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 3.91D-15 1.85D-09 XBig12= 1.85D+01 1.41D+00. 51 vectors produced by pass 2 Test12= 3.91D-15 1.85D-09 XBig12= 3.65D-02 2.61D-02. 51 vectors produced by pass 3 Test12= 3.91D-15 1.85D-09 XBig12= 1.36D-05 4.41D-04. 28 vectors produced by pass 4 Test12= 3.91D-15 1.85D-09 XBig12= 6.26D-10 4.84D-06. 3 vectors produced by pass 5 Test12= 3.91D-15 1.85D-09 XBig12= 5.20D-14 4.15D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 235 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 60.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 71.607 -1.552 59.922 -2.853 -1.890 50.094 99.005 3.784 101.305 -10.306 -12.430 90.033 (Enter /mnt/data/applications/G09/g09/l716.exe) PT229.400S 2017-04-11T17:22:33.000+02:00 -18.81641 -18.77380 -18.75458 -13.98572 -10.03797 -9.95647 -9.93895 -9.90147 -1.02153 -0.94242 -0.91908 -0.82168 -0.70399 -0.64128 -0.56144 -0.53164 -0.46928 -0.46259 -0.43702 -0.42292 -0.40917 -0.39788 -0.37636 -0.35262 -0.33264 -0.32470 -0.30909 -0.28169 -0.27478 -0.24024 -0.21497 -0.19410 -0.05698 0.02894 0.04042 0.06148 0.11102 0.11600 0.11813 0.12695 0.14816 0.15060 0.16583 0.18150 0.19782 0.20864 0.22130 0.24142 0.26742 0.28191 0.29601 0.31401 0.32867 0.35920 0.37146 0.38438 0.43283 0.43563 0.45855 0.47136 0.50053 0.51683 0.57655 0.58453 0.63098 0.65258 0.66656 0.70030 0.72888 0.77447 0.79803 0.81042 0.84004 0.87167 0.89963 0.94301 0.95098 0.97493 0.99645 1.01800 1.05928 1.09719 1.11115 1.17438 1.21683 1.34200 1.39450 1.58321 1.65353 1.68109 22.37974 22.52963 22.59617 22.64874 31.46368 41.44786 41.48589 41.51866 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O N C C C C H H H H H H H H H -0.456766 -0.414666 -0.229701 -0.570088 -0.171656 -0.383349 -0.323825 0.146422 0.241105 0.244992 0.222493 0.180760 0.229635 0.279532 0.281448 0.343933 0.379731 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O O O N C C C C -0.112833 -0.034935 -0.229701 -0.009107 0.069448 0.084136 0.086570 0.146422 0.00000 -4.06373794e-02 2.14218282e-01 6.99105272e-01 7.16065046e+01 -1.55159725e+00 5.99221575e+01 -2.85304536e+00 -1.89033044e+00 5.00941387e+01 -12.7971 -0.0009 -0.0006 0.0006 8.9034 12.6144 37.7807 80.9455 96.4947 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 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 37.7512 80.9005 96.4880 136.4541 209.8049 242.1457 262.0926 293.4570 350.6711 389.9965 500.2060 592.0247 605.7663 698.1543 710.9465 817.8013 849.0367 932.5359 983.8572 1012.6209 1027.8626 1042.9016 1146.6102 1153.6347 1211.4093 1232.2130 1255.5978 1288.9958 1297.3281 1325.3788 1360.6675 1410.0739 1468.5854 1488.3669 1651.8976 1658.3391 2940.0782 3003.3256 3022.2068 3023.4675 3080.6357 3440.9619 3504.6019 3561.2098 3571.7838 8.5872 2.5353 2.7690 4.6004 1.1798 3.2604 1.1330 3.7430 3.1696 4.3814 3.0840 1.5580 2.2649 2.3977 2.2177 1.2127 4.9521 2.5661 6.0588 1.3987 2.5947 1.9523 2.3519 1.2652 1.2556 1.4500 1.4484 1.5134 1.2909 1.4400 1.3734 1.4363 1.0850 1.0804 1.3119 3.7237 1.0630 1.0638 1.0929 1.0865 1.1023 1.0455 1.0641 1.0961 1.0665 0.0072 0.0098 0.0152 0.0505 0.0306 0.1126 0.0459 0.1899 0.2296 0.3926 0.4546 0.3217 0.4897 0.6886 0.6604 0.4778 2.1032 1.3148 3.4554 0.8450 1.6152 1.2511 1.8218 0.9921 1.0857 1.2971 1.3453 1.4815 1.2801 1.4903 1.4981 1.6826 1.3787 1.4101 2.1092 6.0335 5.4137 5.6536 5.8816 5.8517 6.1635 7.2938 7.7006 8.1901 8.0164 2.5009 9.3321 2.5498 2.7849 34.5637 19.1842 158.7199 9.6341 19.6556 14.3888 18.4886 132.3938 37.9056 119.4436 151.6021 8.7528 41.2640 12.1083 60.3660 6.6906 192.2462 67.1897 10.0433 2.1970 22.8286 13.8781 6.4654 25.1384 10.0460 4.0672 3.9913 2.8219 6.7340 4.6175 3.6579 268.9178 65.9297 11.9728 37.5160 12.3362 33.4860 1.3166 13.0838 3.0119 2.8531 8 8 8 7 6 6 6 6 1 1 1 1 1 1 1 1 1 0.01 0.11 -0.17 0.26 0.16 0.28 -0.28 -0.16 -0.36 0.02 -0.04 0.22 0.00 -0.06 0.08 0.01 0.02 -0.03 0.00 -0.03 -0.01 -0.03 -0.03 -0.02 0.00 -0.18 0.05 0.00 0.01 -0.15 0.04 0.15 0.00 -0.06 -0.20 -0.05 0.03 -0.01 0.15 0.10 0.06 0.26 -0.05 -0.10 0.35 0.01 0.09 -0.16 0.20 0.14 0.17 -0.03 0.15 -0.10 -0.01 0.02 0.03 0.04 0.00 0.03 -0.03 0.00 -0.12 0.00 0.02 -0.04 -0.01 -0.02 0.00 0.02 -0.19 0.18 0.01 0.01 0.00 0.01 0.07 -0.03 0.11 -0.03 -0.15 -0.14 0.12 0.03 0.01 -0.60 0.09 0.07 -0.14 0.59 -0.06 -0.05 -0.13 -0.02 0.05 -0.16 -0.01 0.05 0.09 0.01 0.02 0.07 -0.02 0.13 -0.06 0.11 -0.01 -0.06 -0.02 0.09 0.01 -0.09 -0.08 -0.05 0.01 -0.07 0.06 0.00 -0.18 0.18 0.00 0.07 -0.02 0.02 0.01 0.00 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