Gaussian 09 GINC-KIMIK2098 CBGUSER 000161213 EM64L-G09RevD.01 5-Sep-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 92.0523 -1 1 AuxInfo=1/0/N:6,7,3,4,5,1,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.1,7.1/rA:14O1O1C3C3C3CCHHHHHHH/rB:;;s1s3;s2s3;s4;s5;s3;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-617.inp" -scrdir="/scratch/" chk=000161213.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 000161213 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 16 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 3 3 3 4 5 6 6 6 7 7 7 4 5 4 5 8 6 7 9 10 11 12 13 14 1.2624 1.2285 1.3502 1.4964 1.0872 1.5201 1.5069 1.1006 1.0966 1.0967 1.0938 1.0933 1.0928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 1 1 3 2 2 3 4 4 4 9 9 10 5 5 5 12 12 13 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 5 8 8 3 6 6 3 7 7 9 10 11 10 11 11 12 13 14 13 14 14 124.1256 119.798 116.0762 132.5944 110.8247 116.5809 122.5904 120.7325 116.6707 112.6312 111.6007 111.6359 104.7852 104.7119 111.0847 109.1565 111.2302 109.3175 107.7666 109.8967 109.4528 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 8 8 4 4 8 8 1 1 1 3 3 3 2 2 2 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 1 6 1 6 2 7 2 7 9 10 11 9 10 11 12 13 14 12 13 14 179.8984 -0.006 0.0508 -179.8536 -1.0749 179.8346 178.7779 -0.3126 0.6097 -116.9348 118.0847 -179.4657 62.9899 -61.9907 39.8793 158.6628 -80.3552 -141.0121 -22.2287 98.7534 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 64 100 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 14 14 14 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= 1596 NPrTT= 8169 LenC2= 1561 LenP2D= 5934. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 84 RedAO= T EigKep= 2.52D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00093 0.00500 0.00862 0.01748 0.02693 0.03409 0.03795 0.06634 0.07011 0.07259 0.07399 0.14216 0.15208 0.15609 0.16052 0.16244 0.16459 0.16739 0.21153 0.22627 0.24343 0.26511 0.28111 0.29768 0.33443 0.34039 0.34103 0.34210 0.34286 0.34463 0.34936 0.35129 0.39107 0.63400 0.72759 0.79263 RFO step: Lambda=-6.40249777D-08. 1 2 0.00036435 0.00000011 0.00000018 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2.45686 2.46583 2.72331 2.70179 2.07660 2.90859 2.93378 2.08918 2.08867 2.08911 2.09363 2.08976 2.09366 2.23033 2.00094 2.05191 2.14237 2.06524 2.07557 2.22888 2.02402 2.03029 1.89651 1.93200 1.93131 1.93818 1.93564 1.83013 1.90399 1.97416 1.90411 1.90478 1.86914 1.90476 3.14037 -0.00098 0.00043 -3.14092 0.00131 -3.13996 3.14121 -0.00006 -0.01209 -2.14485 2.11708 3.12927 0.99651 -1.02475 1.01655 3.13989 -1.01989 -2.12533 -0.00199 2.12142 -0.00005 -0.00011 0.00001 -0.00001 -0.00002 -0.00002 0.00008 -0.00003 0.00000 0.00000 -0.00003 -0.00001 -0.00002 -0.00006 0.00000 0.00006 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00003 -0.00002 0.00002 0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00011 0.00007 0.00001 -0.00009 -0.00005 0.00033 -0.00013 -0.00005 -0.00005 -0.00006 -0.00004 -0.00008 -0.00028 -0.00001 0.00029 0.00001 -0.00010 0.00010 0.00006 0.00004 -0.00010 0.00004 -0.00014 -0.00016 0.00009 0.00010 0.00006 -0.00014 -0.00025 -0.00015 0.00011 0.00032 0.00014 0.00019 0.00019 0.00004 0.00004 -0.00004 0.00006 0.00011 0.00021 -0.00016 -0.00022 -0.00011 -0.00016 -0.00021 -0.00011 0.00076 0.00063 0.00054 0.00067 0.00054 0.00044 -0.00002 -0.00011 -0.00001 0.00000 0.00002 0.00003 0.00016 0.00002 0.00004 0.00005 -0.00004 0.00000 -0.00003 0.00000 -0.00005 0.00005 -0.00008 0.00010 -0.00002 0.00000 0.00004 -0.00004 -0.00013 0.00015 0.00014 -0.00002 -0.00003 -0.00011 -0.00001 -0.00010 -0.00005 0.00006 0.00010 0.00002 0.00017 -0.00002 0.00019 0.00000 -0.00056 -0.00070 -0.00058 -0.00071 -0.00037 -0.00035 -0.00039 -0.00018 -0.00016 -0.00021 -0.00032 -0.00032 -0.00040 -0.00019 -0.00020 -0.00028 -0.00003 -0.00022 0.00005 0.00001 -0.00007 -0.00002 0.00049 -0.00011 0.00000 0.00000 -0.00010 -0.00004 -0.00010 -0.00028 -0.00006 0.00034 -0.00007 -0.00001 0.00008 0.00006 0.00007 -0.00014 -0.00008 0.00002 -0.00002 0.00007 0.00007 -0.00005 -0.00015 -0.00036 -0.00020 0.00017 0.00042 0.00016 0.00036 0.00017 0.00023 0.00004 -0.00060 -0.00063 -0.00047 -0.00050 -0.00053 -0.00057 -0.00051 -0.00034 -0.00038 -0.00032 0.00045 0.00032 0.00014 0.00047 0.00034 0.00016 2.45682 2.46561 2.72337 2.70180 2.07653 2.90857 2.93427 2.08907 2.08866 2.08911 2.09353 2.08972 2.09356 2.23005 2.00088 2.05225 2.14230 2.06524 2.07565 2.22894 2.02409 2.03016 1.89643 1.93202 1.93129 1.93825 1.93571 1.83009 1.90384 1.97380 1.90391 1.90495 1.86957 1.90492 3.14073 -0.00081 0.00066 -3.14088 0.00070 -3.14059 3.14074 -0.00056 -0.01261 -2.14542 2.11657 3.12893 0.99613 -1.02507 1.01699 3.14021 -1.01975 -2.12486 -0.00164 2.12158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000107 0.000026 0.001411 0.000364 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.168724e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 3 3 3 4 5 6 6 6 7 7 7 4 5 4 5 8 6 7 9 10 11 12 13 14 1.3001 1.3049 1.4411 1.4297 1.0989 1.5392 1.5525 1.1055 1.1053 1.1055 1.1079 1.1059 1.1079 -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 = 0.0001|-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 4 4 5 1 1 3 2 2 3 4 4 4 9 9 10 5 5 5 12 12 13 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 5 8 8 3 6 6 3 7 7 9 10 11 10 11 11 12 13 14 13 14 14 127.7885 114.6454 117.566 122.7489 118.3298 118.9213 127.7051 115.9677 116.3272 108.662 110.6957 110.656 111.0496 110.9038 104.8589 109.0907 113.1108 109.0977 109.1361 107.0939 109.1346 -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 = 0.0|-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 5 5 8 8 4 4 8 8 1 1 1 3 3 3 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 1 6 1 6 2 7 2 7 9 10 11 9 10 11 12 13 14 12 13 179.9299 -0.056 0.0245 -179.9614 0.0748 -179.9065 179.9779 -0.0034 -0.6925 -122.8909 121.2995 179.294 57.0956 -58.714 58.2438 179.9027 -58.4354 -121.7727 -0.1138 -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 92.0523 AuxInfo=1/0/N:6,7,3,4,5,1,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.1,7.1/rA:14O1O1C3C3C3CCHHHHHHH/rB:;;s1s3;s2s3;s4;s5;s3;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;; 0.000000 4.172903 0.000000 2.392416 2.393544 0.000000 1.262353 2.916858 1.350189 0.000000 3.737206 1.228547 1.496418 2.515801 0.000000 2.295309 2.588666 2.443417 1.520056 2.872392 0.000000 4.948347 2.381622 2.556216 3.828702 1.506877 4.375432 0.000000 2.744889 3.315904 1.087241 2.112845 2.202653 3.451305 2.676416 0.000000 2.398000 3.647155 3.381451 2.193063 3.968106 1.100637 5.467265 4.291728 0.000000 3.025003 2.368424 2.787431 2.177273 2.872294 1.096639 4.321511 3.811376 1.740707 0.000000 3.032455 2.366407 2.781132 2.177730 2.858958 1.096665 4.306604 3.807846 1.739869 1.808476 0.000000 5.728285 2.593497 3.382623 4.561255 2.132761 4.885986 1.093758 3.604938 5.977278 4.849447 4.584123 0.000000 4.923320 3.250034 2.632804 3.972837 2.158530 4.828684 1.093335 2.326105 5.873431 4.954488 4.798225 1.766773 0.000000 5.436162 2.836349 3.118230 4.344835 2.134111 4.857044 1.092820 3.183906 5.933817 4.579499 4.951267 1.790008 1.784785 0.000000 5.7713433 1.7429065 1.3622758 -9.69005 -9.68183 -0.76847 -0.72118 -0.52174 -0.49424 -0.43615 -0.32635 -0.26057 -0.24009 -0.23785 -0.20637 -0.19793 -0.17689 -0.16955 -0.13343 -0.13246 -0.12483 -0.10420 -0.00432 0.01406 0.02386 0.14450 0.24152 0.24249 0.26945 0.28799 0.30066 0.30705 0.32624 0.35091 0.36466 0.37883 0.38813 0.39933 0.41654 0.42527 0.43208 0.46211 0.49908 0.50797 0.51554 0.54231 0.55866 0.59010 0.61713 0.62293 0.65888 0.69685 0.70628 0.76003 0.79741 0.84319 0.93710 0.94149 0.94769 0.96387 1.02347 1.03061 1.06023 1.08640 1.14784 1.19844 1.22718 1.23910 1.28796 1.29818 1.34858 1.47986 1.49583 1.83688 1.88186 22.54258 22.69618 22.79636 22.81881 22.92167 41.74750 41.78308 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 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 -18.54213 -18.51372 -9.78797 -9.75600 -9.73860 -9.69005 -9.68183 -0.76847 -0.72118 -0.52174 -0.49424 -0.43615 -0.32635 -0.26057 -0.24009 -0.23785 -0.20637 -0.19793 -0.17689 -0.16955 -0.13343 -0.13246 -0.12483 -0.10420 -0.00432 0.01406 0.02386 0.14450 0.24152 0.24249 0.26945 0.28799 0.30066 0.30705 0.32624 0.35091 0.36466 0.37883 0.38813 0.39933 0.41654 0.42527 0.43208 0.46211 0.49908 0.50797 0.51554 0.54231 0.55866 0.59010 0.61713 0.62293 0.65888 0.69685 0.70628 0.76003 0.79741 0.84319 0.93710 0.94149 0.94769 0.96387 1.02347 1.03061 1.06023 1.08640 1.14784 1.19844 1.22718 1.23910 1.28796 1.29818 1.34858 1.47986 1.49583 1.83688 1.88186 22.54258 22.69618 22.79636 22.81881 22.92167 41.74750 41.78308 0.00000 0.58057 0.00000 -0.00004 0.00000 0.00000 0.00000 -0.00480 -0.11708 0.01606 0.04353 0.00548 0.02624 -0.02118 0.00254 -0.00851 0.03723 0.00063 0.02220 0.00775 -0.03707 -0.01667 0.01387 0.00004 0.00230 0.00001 0.00215 0.00007 0.00317 0.00057 0.00706 -0.01590 0.01754 -0.00515 -0.00701 -0.00379 -0.02202 0.00090 -0.02219 -0.00200 -0.00778 0.03741 0.00107 0.00151 0.01461 -0.03253 -0.01098 -0.00181 0.00369 0.01333 0.00239 -0.00429 0.01692 -0.00285 -0.01757 -0.00263 0.02644 0.00327 0.00203 0.00216 0.00077 0.01329 0.00307 0.00156 0.00020 0.00833 -0.00142 -0.00039 -0.00158 0.00481 -0.00038 -0.00079 -0.00080 0.00343 0.00455 -0.06543 0.13929 -0.00342 0.00421 -0.00082 -0.00096 0.00280 0.29931 -1.70457 0.00000 0.45927 -0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00637 -0.15555 0.02146 0.05826 0.00734 0.03521 -0.02844 0.00339 -0.01140 0.04983 0.00084 0.02985 0.01055 -0.04946 -0.02222 0.01858 0.00004 0.00318 0.00000 0.00298 0.00007 0.00401 0.00058 0.00951 -0.02097 0.02315 -0.00667 -0.00938 -0.00547 -0.02920 0.00111 -0.02882 -0.00262 -0.01001 0.04929 0.00140 0.00252 0.01863 -0.04147 -0.01367 -0.00200 0.00598 0.01902 0.00336 -0.00593 0.02128 -0.00219 -0.02594 -0.00417 0.03624 0.00636 0.00354 0.00379 0.00113 0.02063 0.00482 0.00189 -0.00012 0.01342 -0.00177 -0.00091 -0.00271 0.00744 -0.00168 -0.00128 -0.00138 0.00501 0.00759 -0.10940 0.23348 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-0.04663 -0.51729 0.26264 0.41974 -1.58707 0.24302 -0.77836 0.76833 -0.43108 -0.29830 0.30447 0.02625 -0.21836 0.09461 -0.25264 0.49523 0.35069 0.44515 0.18569 -0.37421 -0.24038 0.43220 -0.27213 0.07684 -0.50692 -0.15157 -0.11816 -0.12049 0.04367 0.00701 -0.30924 0.57994 -1.15912 0.98780 -0.05907 0.11922 -0.51544 1.18127 -1.93707 0.19645 -0.05485 0.63351 0.25637 0.22357 -0.09228 -0.00768 0.01536 -0.12900 -0.03043 0.03175 0.00840 -0.00003 0.00000 -0.00014 -0.00020 -0.00032 -0.00010 -0.00009 0.00963 -0.00072 0.09622 -0.05976 0.04808 0.10072 -0.01623 0.15126 -0.03064 -0.15716 -0.04927 0.09917 -0.08976 0.00691 -0.08580 0.02111 0.00852 0.00037 -0.01786 0.01122 -0.05815 -0.02693 0.00587 -0.02145 0.03076 0.05646 0.12917 -0.04466 0.01578 -0.01570 0.00074 0.01598 0.05619 0.01631 0.07903 0.00805 0.00349 -0.00497 0.06244 0.03055 -0.03766 -0.02975 -0.03415 -0.13082 0.00601 -0.02343 0.02177 0.01543 0.05164 0.03025 -0.12716 -0.09882 0.05877 0.04301 0.09818 0.19450 0.05524 -0.20994 -0.06917 0.15447 -0.40279 1.12394 0.35613 -0.05728 0.01838 0.68422 -0.15759 0.33649 0.00823 0.00274 0.01688 0.00627 0.00915 0.00284 -0.00325 0.00121 0.00059 0.00003 -0.00011 -0.00028 0.00119 0.00348 0.00045 0.00005 -0.00844 0.00321 0.01078 -0.01703 0.01362 0.04506 0.00603 0.10184 -0.03146 -0.11607 -0.03259 0.09114 -0.09202 -0.00342 -0.06330 0.01019 -0.01078 -0.01145 -0.09237 0.02116 -0.27986 -0.64210 -0.49241 -0.44627 0.11381 0.70980 1.74342 -0.92812 0.28750 -0.02295 0.20033 -0.09110 0.06707 -0.53055 0.53757 0.02206 -0.53487 -0.11492 0.80015 0.00738 -0.12526 0.25281 -0.77706 -0.67922 -0.13984 -0.17742 0.13104 -0.44676 0.09029 0.19786 -0.30743 0.09560 0.11262 0.06368 -0.01022 -0.97307 -0.72514 0.59427 0.46400 -0.62909 1.23283 -1.67846 -1.04480 -0.12848 -0.04018 -0.65088 0.31610 -0.29214 0.01183 0.08529 -0.06721 -0.03773 -0.13289 -0.03179 0.02763 -0.00357 0.00888 0.00001 0.00002 -0.00010 -0.00027 -0.00030 -0.00013 -0.00014 0.00488 -0.00036 0.10570 -0.05067 0.03331 0.04949 0.12384 0.05870 0.15844 0.12809 -0.01883 -0.04944 0.13458 0.04818 -0.02695 -0.01988 0.00218 -0.03853 -0.01211 -0.00820 -0.03180 -0.03803 0.02493 -0.06162 0.01994 -0.02609 -0.10425 -0.02253 0.08872 -0.02060 -0.01296 -0.08396 0.01547 -0.03854 -0.00818 0.00207 -0.04729 -0.02042 0.05836 0.01722 0.02248 0.04862 -0.08437 -0.01133 0.06863 -0.02745 0.02426 -0.06173 -0.05266 0.06078 -0.11768 0.10853 0.11742 -0.06166 0.02367 0.20249 -0.02153 -0.20302 -0.13212 0.01358 0.67309 -0.62375 0.67004 0.09557 -0.07891 0.82069 -0.35531 0.30744 0.03248 -0.01458 0.01848 0.00088 0.01131 0.00352 -0.00250 0.00033 -0.00115 -0.00008 -0.00010 -0.00088 0.00140 0.00338 0.00071 0.00062 -0.00485 0.00071 0.01175 -0.01401 0.00357 0.02408 0.09271 0.03655 0.07467 0.09570 -0.01062 -0.02916 0.11366 0.05644 -0.02436 -0.05257 0.00941 -0.09732 0.01864 -0.00283 -0.07799 -0.84551 0.02007 -0.94619 0.03122 -0.62341 -1.19656 -0.60865 0.72758 -0.83376 -0.02031 -1.06502 0.00759 0.58025 0.32073 -0.01932 -0.16147 -0.24471 0.66873 0.25194 0.25487 -0.00878 -0.79656 -0.32006 0.77912 0.14380 0.18763 -0.05795 0.33376 0.03420 -0.43820 -0.14623 -0.28297 0.11691 0.37745 -1.22364 -0.65348 0.32526 0.39094 -0.33061 -0.77050 1.46179 -1.63952 -0.40656 0.15775 -0.85341 0.78564 -0.31837 0.06377 0.15828 -0.07034 -0.00430 -0.14739 -0.04014 0.00785 0.01150 0.01057 0.00001 -0.00001 -0.00032 -0.00016 -0.00035 -0.00009 -0.00010 0.00845 -0.00031 0.10106 -0.05782 0.04405 0.08212 0.01363 -0.23210 -0.00539 -0.05511 0.06512 0.04804 -0.00929 -0.06312 0.10903 -0.00809 -0.01028 -0.01520 0.03017 0.00483 0.08856 0.00805 -0.05172 -0.03879 0.02576 0.06375 -0.00991 0.10375 -0.03756 -0.00864 0.01659 0.01845 -0.07331 0.03062 0.03618 -0.00766 -0.06477 -0.02412 0.01097 0.01592 0.01157 -0.03866 -0.03514 0.00079 0.07157 -0.03933 0.05519 -0.06394 0.06180 0.02659 -0.18553 -0.02551 0.03994 -0.05960 0.03827 0.39722 0.21011 0.12070 0.09179 -0.18344 -0.28384 -0.32887 -1.05852 -0.10098 0.13200 0.78448 0.06451 0.25975 -0.03728 -0.00122 0.02073 0.01274 0.00524 0.00092 -0.00361 -0.00121 0.00099 -0.00007 0.00006 0.00108 0.00040 0.00358 0.00022 0.00025 -0.01579 -0.00141 0.01877 -0.01390 0.01307 0.04365 0.01841 -0.15700 -0.00990 -0.04420 0.04526 0.03288 -0.02469 -0.05999 0.10170 0.00230 0.00061 -0.00148 0.07342 0.00247 0.34758 -0.71866 -0.74277 -0.63699 0.07259 1.10868 -0.33204 1.63884 -0.83304 -0.07054 -0.11634 0.04197 -0.11777 0.06882 0.12474 0.00943 -0.14606 -0.30475 0.22407 -0.15509 -0.08466 -0.06611 -0.46513 0.23437 0.21012 0.08143 0.30257 -0.27684 0.47387 0.18395 -0.35321 0.33491 -0.02101 -0.01301 0.11236 -1.04800 -0.70601 0.49041 0.37909 0.03772 0.93852 0.97608 1.86107 0.04985 -0.32280 -0.78108 -0.19782 -0.09544 0.12898 -0.02951 -0.08364 -0.09644 -0.09793 -0.01285 0.01327 0.00114 -0.00562 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.13241 0.85936 0.95946 0.84024 1.06783 1.29857 1.04249 0.29004 0.45379 0.42369 1.13237 0.85937 0.96057 0.83821 1.32900 1.07042 1.03293 0.44924 0.21844 0.39977 1.17426 0.81420 0.73109 0.46642 0.88695 0.88678 0.89626 0.06777 0.20695 0.40671 1.17451 0.81401 0.78799 0.22835 0.91098 0.89500 0.72635 0.05447 0.04182 0.17085 1.17457 0.81400 0.78443 0.30125 0.91798 0.85973 0.71265 0.07522 0.00305 0.19513 1.17428 0.81416 0.73332 0.67611 0.91330 0.89289 0.90767 0.21350 0.20747 0.25998 1.17424 0.81419 0.73357 0.67237 0.90830 0.91652 0.91105 0.21140 0.22473 0.23518 0.52073 0.28778 0.51649 0.29271 0.51279 0.27747 0.51294 0.27762 0.51373 0.27860 0.51619 0.27126 0.51388 0.27567 -3.7682 0.3575 -0.0033 3.7851 -65.3052 -52.1596 -44.4830 -8.4157 0.0099 -0.0497 -11.3226 1.8230 9.4996 -8.4157 0.0099 -0.0497 -26.7597 7.8675 -0.7865 3.6682 -10.1557 0.2708 1.2003 -2.1241 0.4127 0.3483 -964.9418 -304.5258 -59.9062 0.7747 -1.4326 20.1908 1.4335 1.8199 -0.5745 -214.3118 -142.9881 -58.7891 -1.2909 -0.8760 9.9737 0 0 0 0 0 0 0 0 0 0 0 0 0 0 92.0523 AuxInfo=1/0/N:6,7,3,4,5,1,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.1,7.1/rA:14O1O1C3C3C3CCHHHHHHH/rB:;;s1s3;s2s3;s4;s5;s3;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;; 0.000000 4.405911 0.000000 2.407114 2.455354 0.000000 1.300113 3.112640 1.441115 0.000000 3.750539 1.304864 1.429723 2.577971 0.000000 2.441006 2.927874 2.567335 1.539159 3.069231 0.000000 4.929149 2.426299 2.534388 3.925601 1.552488 4.613121 0.000000 2.604382 3.393149 1.098890 2.145955 2.169283 3.534520 2.659722 0.000000 2.511788 4.019457 3.469542 2.163383 4.149395 1.105547 5.680398 4.306161 0.000000 3.185853 2.617861 2.853546 2.189306 3.008809 1.105275 4.513040 3.871861 1.822537 0.000000 3.176844 2.645497 2.863944 2.188978 3.030062 1.105509 4.534250 3.879138 1.821137 1.752274 0.000000 5.616387 2.713061 3.263135 4.580161 2.182377 5.126421 1.107902 3.436382 6.203789 5.104362 4.812562 0.000000 4.837358 3.367486 2.633921 4.070425 2.231787 5.068487 1.105853 2.284814 6.060942 5.096368 5.112871 1.803778 0.000000 5.613795 2.714465 3.261851 4.578344 2.182478 5.125281 1.107916 3.434201 6.198526 4.791078 5.128930 1.782280 1.803773 0.000000 5.1654479 1.6550802 1.2733394 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= 84 84 84 84 84 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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= 1596 NPrTT= 8169 LenC2= 1554 LenP2D= 5866. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 84 RedAO= T EigKep= 2.60D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 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= 84 84 84 84 84 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -344.464900436810 -344.558789804686 -0.093889367876 -344.651480753835 -0.092690949149 -341.918053065738 2.733427688097 -344.511588583665 -2.593535517927 -344.741978943718 -0.230390360053 -344.752441596369 -0.010462652651 -344.759487761794 -0.007046165425 -344.760152578914 -0.000664817120 -344.760157207471 -0.000004628557 -344.760157686495 -0.000000479024 -344.760225210983 -0.000067524487 -344.760225318822 -0.000000107839 -344.760225295754 0.000000023068 -344.760225328339 -0.000000032585 -344.760225329493 -0.000000001154 -344.760225329528 -0.000000000034 -344.760225329589 -0.000000000061 -344.760225329591 -0.000000000002 -344.760225330 19 3.438190861529e+02 -1.389090119766e+03 4.149925450193e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7322179. IVT= 40922 IEndB= 40922 NGot= 2818572288 MDV= 2812157132 LenX= 2812157132 LenY= 2812149635 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= 3570 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.48252511e+00 1.40661720e-01 -1.27968658e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 8 8 6 6 6 6 6 1 1 1 1 1 1 1 0.043048807 0.052589006 -0.000258030 -0.024109252 -0.086090310 -0.001118774 -0.091130031 0.022297514 0.000058641 0.038677388 -0.067133271 -0.000538160 0.057812904 0.083176768 0.001265604 0.006431127 -0.028213560 0.000639723 -0.007546494 0.009069185 0.005637307 0.000698020 0.009150692 0.000606329 0.010564026 0.010775218 -0.000012670 -0.010465992 -0.004767440 0.001335234 -0.010548019 -0.004919041 -0.001461336 -0.007535065 -0.005109690 0.001662069 0.000520166 0.008420189 -0.000360582 -0.006417585 0.000754739 -0.007455355 0.091130031 0.030677731 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -344.791413107155 -344.791431761723 -0.000018654568 -344.791428189500 0.000003572223 -344.791431915733 -0.000003726233 -344.791432093419 -0.000000177686 -344.791432096119 -0.000000002701 -344.791432096746 -0.000000000627 -344.791432096757 -0.000000000010 -344.791432096765 -0.000000000008 -344.791432097 9 3.431256694536e+02 -1.370976323738e+03 4.062866691191e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7322179. IVT= 40922 IEndB= 40922 NGot= 2818572288 MDV= 2812157132 LenX= 2812157132 LenY= 2812149635 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= 3570 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 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 -18.536956 -18.534585 -9.784015 -9.782181 -9.738994 -9.717732 -9.695741 -0.720982 -0.715961 -0.513982 -0.492056 -0.446709 -0.330837 -0.260483 -0.227544 -0.221589 -0.217924 -0.200848 -0.187116 -0.164534 -0.143741 -0.130695 -0.119643 -0.101606 -0.005151 0.004487 0.007755 0.129336 0.226176 0.245416 0.262219 0.276674 0.298679 0.305039 0.314935 0.337550 0.350588 0.350959 0.390493 0.400244 0.403094 0.421405 0.421546 0.442466 0.484537 0.494835 0.496935 0.532688 0.549788 0.569129 0.604178 0.617148 0.623465 0.667875 0.694844 0.715608 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57.384360 105.845222 105.844222 3.431256694536D+02 PT383.400S Tue Sep 5 12:47:42 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O C C C C C H H H H H H H -0.367880 -0.290307 -0.537382 0.195657 0.161991 -0.792678 -0.801541 0.191487 0.190792 0.209742 0.209443 0.207675 0.212550 0.210452 -1.00000 -9.71773 -9.69574 -0.72098 -0.71596 -0.51398 -0.49206 -0.44671 -0.33084 -0.26048 -0.22754 -0.22159 -0.21792 -0.20085 -0.18712 -0.16453 -0.14374 -0.13070 -0.11964 -0.10161 -0.00515 0.00449 0.00775 0.12934 0.22618 0.24542 0.26222 0.27667 0.29868 0.30504 0.31494 0.33755 0.35059 0.35096 0.39049 0.40024 0.40309 0.42140 0.42155 0.44247 0.48454 0.49484 0.49693 0.53269 0.54979 0.56913 0.60418 0.61715 0.62347 0.66787 0.69484 0.71561 0.73059 0.83093 0.92234 0.93155 0.93233 0.95836 0.99652 1.02104 1.05794 1.08136 1.14422 1.16692 1.20693 1.22914 1.23873 1.28035 1.31988 1.45664 1.47824 1.83419 1.85499 22.52282 22.70721 22.77189 22.78749 22.87963 41.74859 41.75669 1 2 3 4 5 6 7 8 9 10 11 12 13 14 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0.00580 0.13587 -1.26316 -0.01081 -0.65967 0.22514 0.77254 1.91336 0.97265 -0.11443 0.44855 -0.64441 -0.30513 -0.08462 -0.07536 0.10636 -0.07472 0.05886 -0.12112 0.04256 0.00348 0.00163 0.00685 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.13249 0.85929 0.96288 0.86559 1.11833 1.22856 1.02834 0.34171 0.41783 0.42443 1.13248 0.85931 0.96088 0.87207 1.30377 1.02258 1.05369 0.47815 0.26255 0.43055 1.17432 0.81422 0.73542 0.48224 0.87654 0.88691 0.87690 0.04111 0.19216 0.39388 1.17467 0.81405 0.78789 0.31460 0.88545 0.87275 0.69138 0.06006 0.02449 0.18271 1.17464 0.81403 0.78099 0.32302 0.90838 0.83457 0.71609 0.08023 -0.00501 0.21088 1.17428 0.81425 0.73085 0.68218 0.91536 0.88073 0.91206 0.20432 0.19313 0.25822 1.17432 0.81423 0.73176 0.69015 0.89611 0.89637 0.90062 0.22439 0.22052 0.23928 0.51498 0.29276 0.51063 0.30485 0.50577 0.26890 0.50595 0.27092 0.50901 0.28684 0.51284 0.29247 0.50900 0.28688 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O C C C C C H H H H H H H -0.379449 -0.376020 -0.473718 0.191948 0.162172 -0.765380 -0.787752 0.192265 0.184517 0.225330 0.223131 0.204152 0.194690 0.204112 -1.00000 -8.15600836e-01 1.35338192e-01 -4.39828881e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0731 0.3440 -0.1118 2.1044 -65.5934 -53.0137 -45.1074 -10.0864 -1.2083 -0.7514 -11.0219 1.5578 9.4641 -10.0864 -1.2083 -0.7514 -12.0819 8.5106 -2.0217 6.1911 -9.0381 -2.0163 2.9654 -1.9481 0.1265 -0.1829 -999.9063 -330.6875 -61.7717 -2.5986 -16.6320 21.8407 -7.2170 -9.4209 -6.5239 -235.5234 -151.7859 -63.8448 -5.7042 -5.0994 11.7615 0 -344.7914321 6.48E-9 5.014E-5 -8.1945016,1.1581574,7.0363443,-7.4989685,-0.8983159,-0.5586412 C01 [X(C5H7O2)] -0.9505482 0.0882756 -0.0231719 @ -0.000043252 -0.000029041 -0.000001195 0.000019813 0.000108240 0.000009271 -0.000051770 0.000071831 -0.000005228 0.000052594 -0.000027006 -0.000005750 0.000078508 -0.000180808 0.000000462 0.000028429 0.000010448 0.000002413 -0.000164543 0.000070228 0.000009983 0.000031571 -0.000015218 -0.000012409 -0.000034564 0.000002857 -0.000000620 -0.000014014 -0.000013603 0.000006085 -0.000010228 -0.000005574 0.000003117 0.000040643 0.000009507 -0.000007702 0.000029543 -0.000006720 -0.000006401 0.000037271 0.000004859 0.000007974 92.0523 AuxInfo=1/0/N:6,7,3,4,5,1,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.1,7.1/rA:14O1O1C3C3C3CCHHHHHHH/rB:;;s1s3;s2s3;s4;s5;s3;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2158 CBGUSER 000161213 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C5H7O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 92.0523 -1 1 AuxInfo=1/0/N:6,7,3,4,5,1,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.1,7.1/rA:14O1O1C3C3C3CCHHHHHHH/rB:;;s1s3;s2s3;s4;s5;s3;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-574.inp" -scrdir="/scratch/" chk=000161213-Freq.chk nprocshared=12 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 000161213 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 16 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 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 (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| 0.000198 0.000050 0.025903 0.007713 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.237145e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 276.7725660056 84 196 84 27 27 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 92.0523 AuxInfo=1/0/N:6,7,3,4,5,1,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.1,7.1/rA:14O1O1C3C3C3CCHHHHHHH/rB:;;s1s3;s2s3;s4;s5;s3;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;; 0.000000 4.405910 0.000000 2.407113 2.455354 0.000000 1.300112 3.112640 1.441115 0.000000 3.750539 1.304863 1.429724 2.577971 0.000000 2.441006 2.927874 2.567336 1.539159 3.069231 0.000000 4.929148 2.426299 2.534388 3.925600 1.552488 4.613121 0.000000 2.604382 3.393149 1.098890 2.145955 2.169284 3.534521 2.659721 0.000000 2.511788 4.019457 3.469541 2.163383 4.149395 1.105546 5.680397 4.306161 0.000000 3.185853 2.617861 2.853546 2.189306 3.008809 1.105275 4.513040 3.871861 1.822537 0.000000 3.176844 2.645496 2.863944 2.188979 3.030062 1.105509 4.534249 3.879138 1.821137 1.752274 0.000000 5.616387 2.713061 3.263135 4.580161 2.182377 5.126421 1.107902 3.436382 6.203788 5.104362 4.812561 0.000000 4.837357 3.367487 2.633921 4.070424 2.231787 5.068487 1.105853 2.284813 6.060942 5.096368 5.112871 1.803779 0.000000 5.613794 2.714465 3.261851 4.578343 2.182478 5.125281 1.107916 3.434201 6.198525 4.791078 5.128929 1.782280 1.803773 0.000000 C5H7O2(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 92.0523 AuxInfo=1/0/N:6,7,3,4,5,1,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.1,7.1/rA:14O1O1C3C3C3CCHHHHHHH/rB:;;s1s3;s2s3;s4;s5;s3;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;; 5.1654477 1.6550805 1.2733396 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= 1596 NPrTT= 8169 LenC2= 1554 LenP2D= 5866. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 84 RedAO= T EigKep= 2.60D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 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= 84 84 84 84 84 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -344.516401348000 -344.602647586787 -0.086246238787 -344.693372326528 -0.090724739741 -344.136393754704 0.556978571825 -344.743783271009 -0.607389516305 -344.788429878071 -0.044646607062 -344.791079213980 -0.002649335909 -344.791297058760 -0.000217844781 -344.791323155358 -0.000026096597 -344.791327932053 -0.000004776695 -344.791411147887 -0.000083215834 -344.791411087166 0.000000060720 -344.791411202186 -0.000000115020 -344.791411223265 -0.000000021079 -344.791411236534 -0.000000013269 -344.791411237344 -0.000000000810 -344.791411237350 -0.000000000006 -344.791411237352 -0.000000000002 -344.791411237 18 3.431257415787e+02 -1.370976495168e+03 4.062867763458e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=7322655. IVT= 41398 IEndB= 41398 NGot= 2818572288 MDV= 2812156656 LenX= 2812156656 LenY= 2812149159 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= 3570 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= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 2818572060 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=7305538. 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= 3570 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 3.42D-15 2.22D-09 XBig12= 3.17D+02 1.63D+01. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 3.42D-15 2.22D-09 XBig12= 1.18D+02 2.16D+00. 42 vectors produced by pass 2 Test12= 3.42D-15 2.22D-09 XBig12= 1.59D-01 5.44D-02. 42 vectors produced by pass 3 Test12= 3.42D-15 2.22D-09 XBig12= 9.58D-05 1.56D-03. 27 vectors produced by pass 4 Test12= 3.42D-15 2.22D-09 XBig12= 9.34D-09 1.71D-05. 3 vectors produced by pass 5 Test12= 3.42D-15 2.22D-09 XBig12= 1.95D-12 1.91D-07. 1 vectors produced by pass 6 Test12= 3.42D-15 2.22D-09 XBig12= 3.22D-16 3.63D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 199 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 69.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 100.003 5.330 67.813 0.004 0.019 39.250 213.047 60.016 145.744 0.022 0.030 59.089 (Enter /mnt/data/applications/G09/g09/l716.exe) PT158.900S Tue Sep 5 12:49:13 2017 -18.53696 -18.53458 -9.78401 -9.78218 -9.73899 -9.71774 -9.69573 -0.72098 -0.71596 -0.51398 -0.49206 -0.44671 -0.33083 -0.26048 -0.22754 -0.22159 -0.21792 -0.20085 -0.18712 -0.16453 -0.14374 -0.13069 -0.11964 -0.10160 -0.00515 0.00449 0.00776 0.12934 0.22618 0.24542 0.26223 0.27667 0.29868 0.30503 0.31492 0.33755 0.35059 0.35096 0.39050 0.40025 0.40308 0.42141 0.42155 0.44247 0.48454 0.49484 0.49697 0.53270 0.54982 0.56913 0.60419 0.61715 0.62348 0.66789 0.69485 0.71562 0.73060 0.83093 0.92235 0.93156 0.93234 0.95836 0.99650 1.02104 1.05794 1.08135 1.14421 1.16689 1.20693 1.22914 1.23872 1.28035 1.31989 1.45664 1.47822 1.83420 1.85500 22.52283 22.70722 22.77189 22.78749 22.87964 41.74859 41.75669 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O C C C C C H H H H H H H -0.379462 -0.376068 -0.473741 0.191956 0.162325 -0.765423 -0.787817 0.192257 0.184524 0.225331 0.223129 0.204162 0.194708 0.204120 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 O O C C C C C -0.379462 -0.376068 -0.281484 0.191956 0.162325 -0.132439 -0.184827 -1.00000 9.54694288e-01 -1.71288185e-02 -1.96203004e-05 1.00002516e+02 5.33024148e+00 6.78131885e+01 3.56399894e-03 1.91243434e-02 3.92503350e+01 -71.7092 -12.3274 -0.0009 -0.0004 0.0005 5.2912 12.6753 93.2312 104.8164 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 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 -70.8935 93.2280 104.7592 175.4476 193.5158 340.4757 383.0961 502.4878 545.3233 587.4909 617.6421 794.9801 806.8860 919.3046 967.0165 992.0718 1013.2017 1019.7471 1147.3392 1298.7987 1336.8119 1349.4236 1400.8695 1423.1282 1432.3647 1450.3065 1450.4305 1530.9829 1552.5701 2953.0705 2969.4034 3044.4121 3062.8674 3066.1383 3085.6200 3102.8356 1.0275 3.9207 1.1416 3.4816 4.2371 3.0055 6.0796 3.6620 2.4923 3.8053 2.5623 1.2441 4.0577 3.4772 1.8372 1.5463 1.7556 1.6639 2.3105 1.9584 1.2224 1.3550 3.2030 1.3634 1.0526 1.0814 1.0909 3.9536 6.1391 1.0326 1.0330 1.0979 1.1006 1.0960 1.1030 1.0882 0.0030 0.0201 0.0074 0.0631 0.0935 0.2053 0.5257 0.5448 0.4367 0.7738 0.5759 0.4632 1.5565 1.7314 1.0122 0.8967 1.0619 1.0194 1.7920 1.9464 1.2871 1.4537 3.7034 1.6269 1.2724 1.3401 1.3522 5.4599 8.7187 5.3058 5.3667 5.9955 6.0831 6.0706 6.1873 6.1725 0.0180 12.0268 0.0084 0.0957 12.3129 0.3511 0.0587 12.3787 0.2188 8.5789 0.0126 38.3952 2.6128 46.1626 26.0894 20.6209 13.8104 11.7847 31.1116 49.2901 34.8672 78.3983 58.2671 74.1908 8.8391 26.0568 31.5369 46.8320 703.6481 64.7011 37.2659 46.3416 42.9474 28.2696 43.4604 46.9622 8 8 6 6 6 6 6 1 1 1 1 1 1 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 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