Gaussian 09 GINC-KIMIK2125 CBGUSER 000023556 EM64L-G09RevD.01 27-Apr-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 128.08440000000002 0 1 AuxInfo=1/0/N:9,10,7,8,5,3,6,4,2,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.1/rA:16OO1C3C3CC3C3C3C3C3HHHHHH/rB:;;s1s3;s1;s2s3s5;s3;s4;s7;s8s9;s5;s5;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1411.inp" -scrdir="/scratch/" chk=000023556.chk nprocshared=8 mem=31GB #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 000023556 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 3 3 4 5 5 5 7 7 8 8 9 9 10 4 5 6 4 6 7 8 6 11 12 9 13 10 14 10 15 16 1.3704 1.4471 1.2148 1.3796 1.4372 1.3795 1.381 1.5027 1.0931 1.0931 1.3955 1.0834 1.3993 1.0844 1.4075 1.0867 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 6 1 1 3 1 1 1 6 6 11 2 2 3 3 3 9 4 4 10 7 7 10 8 8 9 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 5 6 7 7 3 8 8 6 11 12 11 12 12 3 5 5 9 13 13 10 14 14 10 15 15 9 16 16 106.1621 105.7066 123.2083 131.0851 115.1526 124.3853 120.4622 105.9645 108.8738 108.8636 110.6808 110.678 111.5895 125.4633 127.5223 107.0144 116.9045 122.0233 121.0722 117.9697 121.4137 120.6166 120.6374 119.8161 119.5464 120.8179 119.6837 119.4984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 4 4 4 6 6 7 7 4 4 7 7 4 4 6 6 1 1 3 3 1 1 11 11 12 12 3 3 13 13 4 4 14 14 7 7 15 15 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 4 4 5 5 5 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 6 6 6 6 6 6 9 9 9 9 10 10 10 10 10 10 10 10 3 8 6 11 12 1 8 1 8 2 5 2 5 9 13 9 13 10 14 10 14 2 3 2 3 2 3 10 15 10 15 9 16 9 16 8 16 8 16 0.0042 -179.985 -0.0028 -119.0808 119.0665 -0.0038 179.9859 -179.9739 0.0158 -179.9384 0.0017 0.0285 179.9685 -0.0061 179.9849 -179.968 0.023 179.965 -0.0074 -0.0237 -179.9961 179.9391 0.0007 -62.1806 117.8809 62.0726 -117.8659 0.0054 179.9982 -179.9856 0.0072 0.0233 -179.9858 179.9959 -0.0132 -0.0145 179.9945 179.9927 0.0017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 94 100 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 16 16 16 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= 2628 NPrTT= 13758 LenC2= 2544 LenP2D= 9579. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 6.88D-04 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01004 0.01160 0.02026 0.02035 0.02043 0.02084 0.02091 0.02225 0.02244 0.02250 0.02306 0.05798 0.07504 0.11273 0.11424 0.15008 0.16000 0.16000 0.16026 0.20560 0.22459 0.22597 0.23986 0.24820 0.27334 0.30687 0.33903 0.34460 0.34763 0.35204 0.35307 0.35495 0.35995 0.40449 0.41015 0.43056 0.45064 0.47764 0.48461 0.48977 0.49777 0.94298 RFO step: Lambda=-5.65976559D-05 EMin= 1.00380763D-02 1 2 3 0.00154627 0.00000405 0.00000000 0.00000486 0.00000368 0.00000368 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 2.64792 2.81005 2.37794 2.68273 2.79519 2.67059 2.65967 2.93061 2.08563 2.08563 2.66631 2.06912 2.67295 2.06644 2.69348 2.06906 2.07074 1.86376 1.88450 2.10703 2.29165 1.98226 2.17127 2.12966 1.86454 1.89083 1.89088 1.95014 1.95011 1.91485 2.26424 2.18923 1.82972 2.06259 2.09755 2.12305 2.03717 2.11984 2.12617 2.09913 2.09774 2.08632 2.13079 2.07332 2.07908 -0.00002 -3.14157 0.00013 -2.10333 2.10358 -0.00011 3.14145 -3.14153 0.00002 3.14158 0.00018 -0.00021 3.14158 -0.00005 3.14159 -3.14143 0.00021 3.14158 -0.00004 0.00003 3.14159 3.14159 -0.00019 -1.07649 2.06491 1.07645 -2.06533 0.00002 -3.14156 3.14156 -0.00001 -0.00006 3.14157 3.14156 0.00001 0.00004 3.14159 -3.14157 -0.00002 0.00095 0.00199 0.00102 -0.00061 -0.00215 0.00021 0.00004 -0.00045 -0.00015 -0.00015 -0.00066 -0.00009 -0.00086 -0.00022 -0.00014 -0.00024 0.00005 -0.00065 0.00069 -0.00090 0.00021 -0.00020 -0.00049 0.00069 -0.00054 0.00020 0.00020 0.00003 0.00004 0.00007 0.00043 -0.00114 0.00070 0.00033 -0.00060 0.00028 -0.00010 -0.00017 0.00026 0.00024 -0.00003 -0.00021 -0.00026 0.00009 0.00016 0.00000 0.00000 0.00000 0.00016 -0.00015 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00007 0.00007 0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00240 0.00137 0.00151 0.00059 -0.00180 0.00133 -0.00033 0.00233 0.00034 0.00034 -0.00104 0.00054 0.00001 -0.00012 -0.00046 0.00005 0.00040 -0.00233 -0.00079 -0.00053 0.00132 0.00197 -0.00207 0.00010 0.00036 -0.00187 -0.00186 0.00174 0.00176 -0.00031 0.00124 -0.00203 0.00079 0.00056 -0.00140 0.00084 -0.00062 -0.00088 0.00150 -0.00082 0.00056 0.00026 0.00132 -0.00081 -0.00050 -0.00001 -0.00002 0.00000 -0.00125 0.00128 0.00002 0.00003 -0.00003 -0.00002 -0.00011 -0.00002 -0.00005 0.00004 0.00000 0.00003 -0.00006 -0.00003 0.00005 0.00000 0.00004 0.00000 0.00009 0.00001 -0.00098 -0.00106 0.00115 0.00107 0.00000 0.00001 -0.00003 -0.00002 -0.00004 -0.00003 0.00000 0.00002 0.00003 0.00001 0.00001 -0.00001 0.00165 0.00643 0.00101 -0.00154 -0.00558 0.00024 0.00057 -0.00217 -0.00054 -0.00055 -0.00107 -0.00042 -0.00203 -0.00057 0.00006 -0.00076 0.00009 -0.00032 0.00278 -0.00392 0.00113 -0.00204 -0.00131 0.00335 -0.00238 0.00156 0.00152 -0.00114 -0.00103 0.00154 0.00236 -0.00431 0.00195 0.00136 -0.00358 0.00221 -0.00037 -0.00093 0.00130 0.00146 -0.00012 -0.00134 -0.00188 0.00072 0.00116 0.00003 0.00007 -0.00023 0.00160 -0.00196 0.00019 0.00016 0.00006 0.00003 0.00032 -0.00032 0.00047 -0.00017 0.00001 -0.00001 -0.00015 -0.00018 -0.00012 -0.00002 -0.00008 0.00002 -0.00027 0.00034 -0.00047 0.00013 -0.00007 0.00053 0.00000 -0.00003 0.00003 0.00000 0.00010 0.00005 0.00000 -0.00005 -0.00006 -0.00001 -0.00003 0.00002 0.00405 0.00780 0.00252 -0.00095 -0.00738 0.00157 0.00024 0.00017 -0.00020 -0.00020 -0.00211 0.00012 -0.00202 -0.00069 -0.00041 -0.00070 0.00049 -0.00265 0.00199 -0.00445 0.00246 -0.00007 -0.00338 0.00345 -0.00201 -0.00031 -0.00035 0.00059 0.00072 0.00120 0.00360 -0.00634 0.00274 0.00192 -0.00498 0.00306 -0.00099 -0.00181 0.00280 0.00063 0.00044 -0.00108 -0.00056 -0.00009 0.00066 0.00002 0.00005 -0.00023 0.00037 -0.00069 0.00021 0.00019 0.00003 0.00001 0.00022 -0.00034 0.00042 -0.00013 0.00002 0.00002 -0.00021 -0.00021 -0.00007 -0.00002 -0.00004 0.00001 -0.00017 0.00035 -0.00146 -0.00094 0.00109 0.00160 0.00000 -0.00002 0.00000 -0.00002 0.00006 0.00002 0.00000 -0.00003 -0.00004 0.00000 -0.00002 0.00001 2.65197 2.81785 2.38046 2.68178 2.78781 2.67216 2.65991 2.93077 2.08542 2.08542 2.66420 2.06924 2.67093 2.06575 2.69307 2.06836 2.07123 1.86111 1.88650 2.10258 2.29411 1.98219 2.16789 2.13311 1.86253 1.89052 1.89053 1.95073 1.95083 1.91605 2.26783 2.18289 1.83246 2.06451 2.09257 2.12611 2.03618 2.11803 2.12897 2.09976 2.09818 2.08524 2.13023 2.07322 2.07973 0.00000 -3.14153 -0.00010 -2.10296 2.10288 0.00010 -3.14155 -3.14150 0.00003 -3.14139 -0.00016 0.00021 3.14145 -0.00003 -3.14158 3.14155 0.00000 3.14151 -0.00006 -0.00001 -3.14158 3.14142 0.00016 -1.07795 2.06397 1.07753 -2.06373 0.00002 -3.14158 3.14156 -0.00003 -0.00001 -3.14159 3.14157 -0.00002 0.00000 3.14159 -3.14159 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002150 0.000466 0.004714 0.001548 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.611430e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 2 3 3 3 4 5 5 5 7 7 8 8 9 9 10 4 5 6 4 6 7 8 6 11 12 9 13 10 14 10 15 16 1.4012 1.487 1.2584 1.4196 1.4792 1.4132 1.4074 1.5508 1.1037 1.1037 1.411 1.0949 1.4145 1.0935 1.4253 1.0949 1.0958 -DE/DX = 0.0009|-DE/DX = 0.002|-DE/DX = 0.001|-DE/DX = -0.0006|-DE/DX = -0.0021|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0007|-DE/DX = -0.0001|-DE/DX = -0.0009|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 4 4 4 6 1 1 3 1 1 1 6 6 11 2 2 3 3 3 9 4 4 10 7 7 10 8 8 9 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 5 6 7 7 3 8 8 6 11 12 11 12 12 3 5 5 9 13 13 10 14 14 10 15 15 9 16 16 106.7857 107.974 120.7239 131.3021 113.5751 124.4043 122.0206 106.8301 108.3367 108.3393 111.7348 111.7329 109.7129 129.7312 125.4339 104.835 118.1775 120.1805 121.6419 116.7213 121.4579 121.8207 120.2712 120.1916 119.5372 122.0855 118.7923 119.1223 -DE/DX = -0.0007|-DE/DX = 0.0007|-DE/DX = -0.0009|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = 0.0007|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = -0.0011|-DE/DX = 0.0007|-DE/DX = 0.0003|-DE/DX = -0.0006|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002 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 5 5 4 4 4 6 6 7 7 4 4 7 7 4 4 6 6 1 1 3 3 1 1 11 11 12 12 3 3 13 13 4 4 14 14 7 7 15 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 4 4 5 5 5 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 6 6 6 6 6 6 9 9 9 9 10 10 10 10 10 10 10 3 8 6 11 12 1 8 1 8 2 5 2 5 9 13 9 13 10 14 10 14 2 3 2 3 2 3 10 15 10 15 9 16 9 16 8 16 8 -0.001 -179.9989 0.0075 -120.5121 120.5261 -0.0063 -180.0084 -179.9966 0.0014 -180.0009 0.0104 -0.012 179.9993 -0.0027 -180.0002 180.0096 0.0122 179.9995 -0.0025 0.0018 -180.0002 179.9997 -0.0109 -61.6785 118.3109 61.6759 -118.3347 0.0009 -179.998 179.9983 -0.0006 -0.0037 -180.0012 179.9983 0.0009 0.0024 179.9999 -179.9987 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.08440000000002 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24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.13231 0.85933 0.94985 0.89080 0.96995 1.16636 1.30930 0.14258 0.34833 0.45432 1.13245 0.85922 0.97447 0.83854 1.27177 1.15579 0.97482 0.36140 0.27036 0.33633 1.17416 0.81387 0.75453 0.36879 0.93296 0.93178 0.83458 -0.04511 -0.12054 0.25074 1.17435 0.81377 0.77961 0.26652 0.88865 0.89376 0.80389 -0.07656 0.05146 0.17417 1.17428 0.81404 0.74938 0.62910 0.80760 0.85201 0.99207 0.08033 0.08026 0.24061 1.17447 0.81376 0.79371 0.25869 0.93138 0.90052 0.71207 0.10242 0.09076 0.17103 1.17436 0.81401 0.75676 0.52711 0.92750 0.96222 0.74042 0.05341 0.17956 0.20425 1.17429 0.81412 0.75022 0.51426 0.91136 0.95548 0.79179 0.02949 0.16266 0.24104 1.17436 0.81416 0.75378 0.51693 0.93131 0.92619 0.77090 0.05826 0.04562 0.24774 1.17443 0.81412 0.76126 0.51196 0.94938 0.92045 0.73502 0.13205 -0.04318 0.23457 0.51031 0.22635 0.51031 0.22632 0.51589 0.20605 0.51559 0.22402 0.51887 0.24121 0.51854 0.24077 -2.0727 1.3302 0.0003 2.4628 -52.2670 -59.3941 -57.9360 6.9766 0.0057 -0.0025 4.2654 -2.8617 -1.4037 6.9766 0.0057 -0.0025 -20.8705 -8.4708 0.0015 -19.5342 23.0191 0.0002 10.8176 1.3017 0.0040 -0.0038 -966.6152 -518.5194 -65.4249 51.1011 0.0549 -1.7431 -0.0047 -0.0081 0.0032 -262.6091 -184.8352 -101.9548 -0.0135 0.0140 -1.3277 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.08440000000002 AuxInfo=1/0/N:9,10,7,8,5,3,6,4,2,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.1/rA:16OO1C3C3CC3C3C3C3C3HHHHHH/rB:;;s1s3;s1;s2s3s5;s3;s4;s7;s8s9;s5;s5;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;; 0.000000 3.653032 0.000000 2.360078 2.480074 0.000000 1.401218 3.574971 1.419639 0.000000 1.487013 2.500246 2.401569 2.319072 0.000000 2.439590 1.258352 1.479152 2.345046 1.550810 0.000000 3.680599 3.217608 1.413216 2.462225 3.801048 2.635236 0.000000 2.484535 4.876145 2.472871 1.407438 3.684700 3.692978 2.887991 0.000000 4.199754 4.595916 2.423036 2.804868 4.745262 3.857900 1.410953 2.484770 0.000000 3.727235 5.256301 2.796819 2.402477 4.686352 4.251776 2.459651 1.414463 1.425329 0.000000 2.112323 2.887200 3.154871 3.055636 1.103666 2.211497 4.503358 4.349778 5.454905 5.380206 0.000000 2.112357 2.887156 3.155024 3.055759 1.103667 2.211473 4.503503 4.349891 5.455057 5.380353 1.804963 0.000000 4.539899 3.083840 2.179878 3.453392 4.360123 2.944559 1.094932 3.982809 2.193308 3.462669 5.000482 5.000628 0.000000 2.778831 5.761723 3.467260 2.187016 4.193241 4.529116 3.981504 1.093516 3.481112 2.197171 4.768496 4.768582 5.076303 0.000000 5.294593 5.371806 3.422931 3.899486 5.793953 4.790700 2.177932 3.464957 1.094901 2.183822 6.488661 6.488818 2.536022 4.372739 0.000000 4.636176 6.347740 3.892522 3.398260 5.712452 5.345864 3.444194 2.166677 2.180035 1.095790 6.381695 6.381839 4.361229 2.518998 2.498400 0.000000 2.5559044 1.2529740 0.8454120 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= 111 111 111 111 112 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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= 2628 NPrTT= 13758 LenC2= 2539 LenP2D= 9515. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 7.43D-04 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 111 111 111 111 111 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -458.141259406182 -458.109328755092 0.031930651089 -458.247334413422 -0.138005658330 -458.275508100766 -0.028173687343 -458.292978837050 -0.017470736285 -458.294412205089 -0.001433368038 -458.294555115551 -0.000142910463 -458.294564328369 -0.000009212818 -458.294565865855 -0.000001537486 -458.294572173884 -0.000006308028 -458.294572277224 -0.000000103341 -458.294572303458 -0.000000026233 -458.294572365648 -0.000000062191 -458.294572370778 -0.000000005130 -458.294572371017 -0.000000000239 -458.294572371052 -0.000000000035 -458.294572371054 -0.000000000002 -458.294572371 17 4.570140425466e+02 -2.049066334102e+03 6.442915346743e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21040185. IVT= 57782 IEndB= 57782 NGot= 4160749568 MDV= 4140666831 LenX= 4140666831 LenY= 4140653846 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.15465819e-01 5.23323577e-01 1.27099021e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.000021376 0.024911390 0.000017832 0.051470014 -0.055470059 -0.000004236 0.012837157 0.000792212 0.000026752 -0.023938345 0.011503022 0.000014407 0.017076113 0.005528606 0.000022451 -0.020248616 0.011876850 -0.000058141 -0.013214159 -0.012710085 0.000003313 -0.017553721 0.018093620 -0.000039994 -0.009991471 -0.010701506 -0.000013882 -0.003150222 0.001202596 0.000033232 0.006456741 0.003063486 0.003344275 0.006467851 0.003047193 -0.003351741 0.004628343 -0.006228297 0.000007782 -0.001124610 0.006783092 0.000002799 -0.004431210 -0.003725600 -0.000003756 -0.005262492 0.002033480 -0.000001094 0.055470059 0.014131469 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -458.307955546330 -458.308084276435 -0.000128730105 -458.308053094596 0.000031181840 -458.308103302414 -0.000050207819 -458.308104526272 -0.000001223858 -458.308121594049 -0.000017067777 -458.308121384719 0.000000209330 -458.308121734750 -0.000000350031 -458.308121777468 -0.000000042719 -458.308121793973 -0.000000016505 -458.308121794813 -0.000000000840 -458.308121794859 -0.000000000046 -458.308121794871 -0.000000000011 -458.308121795 13 4.561342513834e+02 -2.025524919005e+03 6.330851559864e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21038966. IVT= 57782 IEndB= 57782 NGot= 4160749568 MDV= 4140666831 LenX= 4140666831 LenY= 4140653846 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.818290 -18.764705 -10.001727 -9.986686 -9.972219 -9.934924 -9.932489 -9.929153 -9.928297 -9.923904 -1.003703 -0.956920 -0.797640 -0.724135 -0.698283 -0.676694 -0.592359 -0.556695 -0.527808 -0.465936 -0.451505 -0.449715 -0.443355 -0.409289 -0.385642 -0.377727 -0.362052 -0.347850 -0.343020 -0.342696 -0.318203 -0.296276 -0.249763 -0.216572 -0.213154 -0.104280 -0.047847 -0.014827 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6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.13240 0.85927 0.95390 0.90451 0.95612 1.14954 1.30380 0.16450 0.35945 0.46381 1.13255 0.85913 0.97955 0.85852 1.23345 1.15344 0.97567 0.35607 0.29811 0.35064 1.17427 0.81395 0.74953 0.43429 0.90816 0.91005 0.82451 -0.05586 -0.13725 0.26021 1.17447 0.81381 0.77821 0.33970 0.87149 0.87157 0.78859 -0.08086 0.02823 0.18331 1.17439 0.81405 0.74818 0.66008 0.78422 0.83473 0.98246 0.08332 0.08818 0.23328 1.17460 0.81384 0.78915 0.32571 0.90744 0.87677 0.69169 0.09487 0.08650 0.18023 1.17442 0.81404 0.75736 0.54867 0.91591 0.95120 0.73152 0.05041 0.17083 0.21231 1.17433 0.81416 0.75002 0.53227 0.89438 0.94873 0.78994 0.03913 0.14820 0.24689 1.17440 0.81419 0.75320 0.52846 0.92301 0.91675 0.76961 0.06331 0.04749 0.25077 1.17447 0.81415 0.76145 0.52507 0.94284 0.91227 0.72850 0.12934 -0.04824 0.23788 0.50605 0.23190 0.50605 0.23191 0.51136 0.21986 0.51019 0.23176 0.51435 0.24941 0.51475 0.25021 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O C C C C C C C C H H H H H H -0.247301 -0.197129 0.118123 0.231482 -0.402891 0.059190 -0.326679 -0.338061 -0.241194 -0.177743 0.262046 0.262039 0.268780 0.258056 0.236243 0.235037 0.00000 -9.36225607e-01 5.35619770e-01 2.18704412e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3796 1.3614 0.0001 2.7416 -52.4929 -59.3454 -58.6662 7.3335 0.0005 -0.0002 4.3419 -2.5105 -1.8314 7.3335 0.0005 -0.0002 -25.8295 -6.8037 0.0200 -21.3385 25.7062 0.0041 10.4301 1.7108 0.0078 0.0019 -1026.3005 -536.6621 -66.9219 65.5368 -0.0036 4.0365 0.0137 -0.0096 0.0180 -275.3082 -196.1567 -105.9149 0.0014 0.0017 0.4424 0 -458.3081218 9.235E-9 0.001091 3.2281235,-1.866532,-1.3615915,5.4523003,0.0003829,-0.0001733 C01 [X(C8H6O2)] -0.9362256 0.5356198 0.0000219 @ -0.001173890 0.001930528 -0.000001851 0.001139652 -0.000412188 -0.000008087 0.003575066 0.000449698 -0.000018042 -0.001310375 -0.002121035 -0.000000951 0.002644313 -0.001492082 -0.000010485 -0.003981467 0.001099561 0.000031388 -0.001739807 0.000263393 0.000004456 -0.000764835 -0.000054661 0.000005916 0.000816180 -0.000109414 0.000003607 0.000352484 0.000372086 -0.000004767 -0.000131926 -0.000137849 -0.000056407 -0.000134849 -0.000130339 0.000057957 0.000377252 0.000206160 -0.000002338 0.000260501 -0.000152674 -0.000000304 0.000111063 0.000237150 -0.000000205 -0.000039362 0.000051666 0.000000113 128.08440000000002 AuxInfo=1/0/N:9,10,7,8,5,3,6,4,2,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.1/rA:16OO1C3C3CC3C3C3C3C3HHHHHH/rB:;;s1s3;s1;s2s3s5;s3;s4;s7;s8s9;s5;s5;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000023556 EM64L-G09RevD.01 27-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C8H6O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 128.08440000000002 0 1 AuxInfo=1/0/N:9,10,7,8,5,3,6,4,2,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.1/rA:16OO1C3C3CC3C3C3C3C3HHHHHH/rB:;;s1s3;s1;s2s3s5;s3;s4;s7;s8s9;s5;s5;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1895.inp" -scrdir="/scratch/" chk=000023556-Freq.chk nprocshared=8 mem=31GB #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 000023556 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 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 (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| 0.003972 0.001089 0.005826 0.002550 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -4.598743e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 477.9973664689 112 264 112 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.08440000000002 AuxInfo=1/0/N:9,10,7,8,5,3,6,4,2,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.1/rA:16OO1C3C3CC3C3C3C3C3HHHHHH/rB:;;s1s3;s1;s2s3s5;s3;s4;s7;s8s9;s5;s5;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;; 0.000000 3.653032 0.000000 2.360078 2.480074 0.000000 1.401219 3.574970 1.419638 0.000000 1.487013 2.500247 2.401570 2.319073 0.000000 2.439590 1.258352 1.479152 2.345046 1.550810 0.000000 3.680599 3.217608 1.413216 2.462225 3.801048 2.635236 0.000000 2.484536 4.876145 2.472871 1.407438 3.684700 3.692978 2.887991 0.000000 4.199754 4.595917 2.423036 2.804868 4.745262 3.857900 1.410953 2.484769 0.000000 3.727236 5.256302 2.796819 2.402477 4.686353 4.251776 2.459652 1.414464 1.425328 0.000000 2.112323 2.887200 3.154872 3.055636 1.103666 2.211497 4.503358 4.349779 5.454905 5.380207 0.000000 2.112356 2.887156 3.155024 3.055760 1.103666 2.211473 4.503504 4.349891 5.455057 5.380353 1.804963 0.000000 4.539899 3.083840 2.179878 3.453392 4.360123 2.944559 1.094931 3.982809 2.193308 3.462669 5.000482 5.000628 0.000000 2.778831 5.761723 3.467260 2.187017 4.193241 4.529116 3.981504 1.093515 3.481111 2.197171 4.768496 4.768582 5.076303 0.000000 5.294593 5.371807 3.422931 3.899486 5.793954 4.790700 2.177932 3.464957 1.094901 2.183822 6.488662 6.488819 2.536022 4.372739 0.000000 4.636177 6.347741 3.892523 3.398261 5.712452 5.345865 3.444195 2.166677 2.180035 1.095790 6.381696 6.381839 4.361229 2.518997 2.498400 0.000000 C8H6O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.08440000000002 AuxInfo=1/0/N:9,10,7,8,5,3,6,4,2,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.1/rA:16OO1C3C3CC3C3C3C3C3HHHHHH/rB:;;s1s3;s1;s2s3s5;s3;s4;s7;s8s9;s5;s5;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;; 2.5559045 1.2529738 0.8454119 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= 2628 NPrTT= 13758 LenC2= 2539 LenP2D= 9515. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 7.43D-04 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 111 111 111 111 111 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -458.159353108772 -458.086242660461 0.073110448311 -458.260173376855 -0.173930716394 -458.286721449705 -0.026548072850 -458.305508825645 -0.018787375940 -458.307883411497 -0.002374585852 -458.308093753965 -0.000210342468 -458.308102935209 -0.000009181244 -458.308107887482 -0.000004952273 -458.308123506591 -0.000015619109 -458.308123537894 -0.000000031304 -458.308123631628 -0.000000093734 -458.308123675493 -0.000000043865 -458.308123682364 -0.000000006871 -458.308123682778 -0.000000000414 -458.308123682811 -0.000000000033 -458.308123682824 -0.000000000013 -458.308123682824 0.000000000000 -458.308123683 18 4.561342400100e+02 -2.025524845336e+03 6.330851151741e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=21039150. IVT= 57966 IEndB= 57966 NGot= 4160749568 MDV= 4140666647 LenX= 4140666647 LenY= 4140653662 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= 6328 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 4160749292 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=21032264. 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 5.28D-15 1.96D-09 XBig12= 3.30D+02 1.12D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 5.28D-15 1.96D-09 XBig12= 8.98D+01 2.14D+00. 48 vectors produced by pass 2 Test12= 5.28D-15 1.96D-09 XBig12= 5.82D-01 1.04D-01. 48 vectors produced by pass 3 Test12= 5.28D-15 1.96D-09 XBig12= 6.23D-04 2.95D-03. 37 vectors produced by pass 4 Test12= 5.28D-15 1.96D-09 XBig12= 1.92D-07 6.17D-05. 9 vectors produced by pass 5 Test12= 5.28D-15 1.96D-09 XBig12= 8.87D-12 3.78D-07. 2 vectors produced by pass 6 Test12= 5.28D-15 1.96D-09 XBig12= 1.23D-15 5.00D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 240 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 87.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 127.737 -2.136 96.517 -0.002 0.004 39.674 262.953 -24.970 226.936 -0.005 0.013 58.659 (Enter /mnt/data/applications/G09/g09/l716.exe) PT278.400S 2017-04-27T22:11:48.000+02:00 -18.81829 -18.76471 -10.00173 -9.98669 -9.97222 -9.93492 -9.93249 -9.92915 -9.92830 -9.92390 -1.00370 -0.95692 -0.79764 -0.72414 -0.69828 -0.67669 -0.59236 -0.55670 -0.52781 -0.46594 -0.45151 -0.44972 -0.44336 -0.40929 -0.38564 -0.37773 -0.36205 -0.34785 -0.34302 -0.34270 -0.31820 -0.29628 -0.24976 -0.21657 -0.21315 -0.10428 -0.04785 -0.01483 0.02754 0.08419 0.09690 0.09900 0.11910 0.12449 0.13708 0.14139 0.15687 0.18384 0.18723 0.20484 0.21693 0.24064 0.24686 0.25544 0.27273 0.27912 0.29321 0.29656 0.31790 0.32568 0.34167 0.34230 0.35054 0.36588 0.37670 0.38135 0.40487 0.41983 0.42032 0.43828 0.44292 0.46186 0.50909 0.50919 0.53496 0.58014 0.59955 0.61224 0.63993 0.67473 0.69512 0.74020 0.79672 0.81161 0.81518 0.83114 0.88464 0.89944 0.92121 0.95587 0.98157 1.00789 1.07639 1.07798 1.10602 1.13739 1.17493 1.23766 1.27893 1.43302 1.67556 1.74389 22.25405 22.48610 22.52175 22.53774 22.57010 22.64539 22.65725 22.75340 41.52849 41.53808 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O C C C C C C C C H H H H H H -0.247298 -0.197129 0.118110 0.231479 -0.402896 0.059197 -0.326673 -0.338060 -0.241192 -0.177741 0.262047 0.262040 0.268780 0.258056 0.236243 0.235036 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O C C C C C C C C -0.247298 -0.197129 0.118110 0.231479 0.121191 0.059197 -0.057894 -0.080003 -0.004948 0.057295 0.00000 9.33093391e-01 -5.41065872e-01 2.18255916e-05 1.27736908e+02 -2.13637677e+00 9.65172822e+01 -1.56868313e-03 4.10164245e-03 3.96735262e+01 -0.0008 -0.0007 0.0003 3.3490 15.0782 15.4855 130.1321 165.8300 246.6084 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 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 130.1276 165.7882 246.6008 260.0723 407.7917 487.0428 494.3978 532.2841 559.0993 569.7186 650.5401 731.9776 739.2263 767.4600 812.8039 868.6436 950.8309 951.4935 970.6692 991.1622 1000.9811 1018.3302 1090.1292 1139.9012 1154.6207 1176.6263 1206.5800 1285.0943 1293.2439 1399.7374 1427.0998 1449.0994 1460.8125 1597.7392 1614.9301 1641.3148 3028.4008 3097.5005 3137.5137 3150.9914 3166.9360 3177.8972 4.1654 2.9099 5.5175 7.4838 3.1404 5.7513 3.0288 7.5470 6.1638 2.9461 10.1773 5.3166 4.1225 1.2597 5.8074 1.3556 1.6363 9.3774 1.7659 1.3317 3.5455 2.7021 2.1829 1.0906 1.3637 1.7807 2.0682 1.5653 1.5654 6.4126 1.1862 2.2277 2.7658 7.6250 7.6316 12.1942 1.0575 1.1072 1.0863 1.0907 1.0967 1.0987 0.0416 0.0471 0.1977 0.2982 0.3077 0.8038 0.4362 1.2598 1.1352 0.5634 2.5376 1.6783 1.3273 0.4371 2.2605 0.6026 0.8716 5.0020 0.9803 0.7708 2.0930 1.6509 1.5284 0.8349 1.0712 1.4525 1.7740 1.5231 1.5426 7.4025 1.4234 2.7561 3.4775 11.4683 11.7267 19.3547 5.7142 6.2588 6.3005 6.3806 6.4807 6.5377 6.9837 9.0027 2.1234 2.6816 1.8650 8.8489 8.7936 7.0398 4.0106 0.6493 12.9636 0.0311 0.1522 102.6573 23.4231 0.4516 2.9067 47.5113 0.4830 0.1238 9.3027 1.2737 36.2961 0.2435 23.3969 38.9523 10.9488 27.3929 14.9954 27.9593 2.2175 77.1778 27.8873 21.5968 217.5741 227.4370 10.3167 4.8798 2.7252 5.5398 15.8373 10.5784 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.00 0.00 -0.01 0.00 0.00 0.30 0.00 0.00 -0.11 0.00 0.00 0.01 0.00 0.00 -0.22 0.00 0.00 0.00 0.00 0.00 -0.20 0.00 0.00 0.19 0.00 0.00 -0.11 0.00 0.00 0.12 -0.22 -0.10 -0.39 0.22 0.10 -0.39 0.00 0.00 -0.32 0.00 0.00 0.35 0.00 0.00 -0.19 0.00 0.00 0.25 0.00 0.00 0.15 0.00 0.00 -0.05 0.00 0.00 0.17 0.00 0.00 0.14 0.00 0.00 -0.21 0.00 0.00 0.02 0.00 0.00 0.12 0.00 0.00 -0.01 0.00 0.00 -0.08 0.00 0.00 -0.16 -0.33 -0.08 -0.45 0.33 0.08 -0.45 0.00 0.00 0.15 0.00 0.00 -0.08 0.00 0.00 -0.19 0.00 0.00 -0.35 0.00 0.00 0.36 0.00 0.00 0.08 0.00 0.00 -0.27 0.00 0.00 -0.14 0.00 0.00 -0.04 0.00 0.00 -0.10 0.00 0.00 -0.03 0.00 0.00 -0.25 0.00 0.00 0.24 0.00 0.00 0.01 -0.25 0.07 -0.19 0.25 -0.07 -0.19 0.00 0.00 0.02 0.00 0.00 -0.32 0.00 0.00 0.56 0.00 0.00 0.09 -0.08 -0.12 0.00 0.44 0.22 0.00 0.00 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