Gaussian 09 GINC-KIMIK2034 CBGUSER 000248976 EM64L-G09RevD.01 26-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 180.11919999999992 0 1 AuxInfo=1/0/N:11,12,13,14,9,10,5,6,7,8,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:24O1O1NNC3C3C3C3C3C3CCC3C3HHHHHHHHHH/rB:;;s3;;s5;s1s3s5;s2s3s6;s5;s6;s4;s4;s9;s10s13;s9;s10;s11;s11;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31942.inp" -scrdir="/scratch/" chk=000248976.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000248976 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 3 3 3 4 4 5 5 5 6 6 9 9 10 10 11 11 11 12 12 12 13 13 14 7 8 4 7 8 11 12 6 7 9 8 10 13 15 14 16 17 18 19 20 21 22 14 23 24 1.1972 1.2043 1.4128 1.4541 1.4465 1.499 1.499 1.4216 1.5071 1.3783 1.5008 1.3785 1.4152 1.0909 1.4151 1.0906 1.1018 1.102 1.1024 1.1018 1.1024 1.102 1.3902 1.0912 1.0911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 4 4 7 3 3 11 6 6 7 5 5 8 1 1 3 2 2 3 5 5 13 6 6 14 4 4 4 17 17 18 4 4 4 20 20 21 9 9 14 10 10 13 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 7 8 8 11 12 12 7 9 9 8 10 10 3 5 5 3 6 6 13 15 15 14 16 16 17 18 19 18 19 19 20 21 22 21 22 22 14 23 23 13 24 24 119.9877 127.1422 112.8701 110.235 110.2353 110.5309 109.7042 121.1676 129.1282 108.9426 121.262 129.7954 126.5742 129.6464 103.7794 124.8206 130.4757 104.7037 117.7466 121.3905 120.8629 117.7094 121.3973 120.8933 114.8322 107.869 109.3723 108.7571 108.5299 107.2202 114.8327 109.3653 107.8759 108.5318 108.7541 107.2211 121.0687 118.9054 120.0259 121.0458 118.9266 120.0276 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 7 7 8 8 4 4 8 8 4 4 7 7 3 3 3 12 12 12 3 3 3 11 11 11 7 7 9 9 6 6 9 9 6 6 7 7 5 5 10 10 5 5 8 8 5 5 15 15 6 6 16 16 9 9 23 23 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 13 13 13 13 4 4 4 4 7 7 7 7 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 11 12 11 12 1 5 1 5 2 6 2 6 17 18 19 17 18 19 20 21 22 20 21 22 8 10 8 10 1 3 1 3 13 15 13 15 2 3 2 3 14 16 14 16 14 23 14 23 13 24 13 24 10 24 10 24 -118.8959 118.8109 61.1166 -61.1767 -0.0113 179.9825 179.9779 -0.0282 0.0214 -179.9919 -179.9669 0.0198 -64.399 174.1706 57.8703 57.7199 -63.7105 179.9893 64.3281 -57.9386 -174.24 -57.7906 179.9427 63.6413 -0.0151 179.9972 179.985 -0.0028 -179.9805 0.0259 0.0195 -179.9741 0.0028 179.998 -179.9972 -0.002 179.9834 -0.0023 -0.0302 179.9841 0.0012 179.998 -179.9837 0.0131 -0.0013 179.9981 -179.9966 0.0029 0.0002 179.9992 -179.9966 0.0024 -0.0002 -179.9991 -179.9996 0.0015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 133 144 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 24 24 24 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= 5460 NPrTT= 28290 LenC2= 5098 LenP2D= 17707. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 6.59D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00372 0.00382 0.00892 0.00972 0.01053 0.01131 0.01179 0.01598 0.01712 0.01990 0.02047 0.02065 0.02126 0.02194 0.02217 0.03060 0.04309 0.06835 0.06924 0.07524 0.07532 0.14186 0.15417 0.16000 0.16000 0.16000 0.16000 0.16010 0.16014 0.16132 0.16313 0.18943 0.19280 0.21347 0.22000 0.22894 0.23908 0.24617 0.25000 0.25093 0.25156 0.28391 0.30641 0.31584 0.32284 0.32503 0.33414 0.33463 0.33478 0.33482 0.33572 0.33748 0.34683 0.34707 0.34726 0.34788 0.36674 0.39203 0.40841 0.41303 0.42733 0.45939 0.47773 0.50171 0.74252 1.04336 RFO step: Lambda=-7.10340149D-07. 1 2 3 0.00120342 0.00000140 0.00000000 0.00000268 0.00000256 0.00000256 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 2.36077 2.37412 2.67229 2.72329 2.71406 2.80420 2.80426 2.67748 2.83467 2.65153 2.82844 2.65211 2.68161 2.06838 2.68118 2.06828 2.09906 2.08587 2.08336 2.09905 2.08336 2.08589 2.68021 2.06983 2.06979 2.13387 2.19264 1.95667 1.96817 1.96846 2.01687 1.90448 2.11743 2.26128 1.89640 2.12016 2.26663 2.20265 2.25175 1.82877 2.18405 2.26067 1.83847 2.05334 2.10583 2.12402 2.05248 2.10688 2.12383 1.97993 1.88034 1.90372 1.90255 1.90909 1.88588 1.98007 1.90368 1.88032 1.90899 1.90259 1.88586 2.11202 2.08859 2.08257 2.11094 2.08927 2.08297 -1.97786 1.98160 1.16312 -1.16060 -0.00326 -3.13991 3.13887 0.00221 -0.00132 3.14056 3.13971 -0.00159 -1.19919 2.97639 0.93338 1.10077 -1.00683 -3.04984 1.20104 -0.93146 -2.97441 -1.09879 3.05189 1.00894 0.00109 -3.14076 -3.14092 0.00042 -3.13845 -0.00199 0.00360 3.14006 -0.00031 -3.14158 3.14078 -0.00049 -3.14103 0.00026 0.00084 -3.14105 -0.00026 3.14153 3.14102 -0.00038 0.00007 -3.14142 3.14133 -0.00016 0.00002 -3.14149 3.14141 -0.00010 0.00008 3.14159 3.14156 -0.00011 0.00012 0.00002 0.00006 0.00003 0.00010 0.00007 0.00003 -0.00005 0.00004 0.00005 0.00003 0.00008 0.00009 0.00001 0.00008 0.00001 0.00002 0.00000 -0.00001 0.00004 -0.00001 -0.00001 0.00005 0.00001 0.00001 -0.00002 0.00000 0.00002 0.00003 -0.00003 0.00000 0.00001 0.00001 -0.00003 0.00005 0.00000 -0.00005 0.00000 0.00002 -0.00002 0.00002 0.00004 -0.00005 0.00001 0.00002 -0.00003 0.00001 0.00003 -0.00004 -0.00003 -0.00003 0.00000 0.00002 0.00002 0.00002 -0.00003 0.00000 -0.00003 0.00002 0.00002 0.00003 -0.00002 -0.00002 0.00004 -0.00001 -0.00002 0.00004 -0.00001 -0.00001 0.00001 0.00001 0.00011 -0.00009 0.00010 -0.00010 0.00004 0.00005 0.00005 0.00006 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00006 -0.00004 -0.00004 -0.00003 -0.00010 0.00010 -0.00012 0.00008 0.00002 0.00000 0.00005 0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00004 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00010 0.00001 0.00012 0.00006 -0.00014 0.00019 0.00016 0.00016 -0.00007 -0.00007 -0.00003 -0.00012 -0.00009 0.00002 -0.00007 0.00001 -0.00010 -0.00009 0.00017 -0.00009 0.00017 -0.00010 -0.00005 -0.00001 -0.00002 -0.00037 0.00022 0.00015 -0.00037 -0.00045 -0.00013 0.00003 -0.00002 -0.00001 -0.00002 0.00002 -0.00001 0.00013 -0.00001 -0.00011 0.00024 -0.00019 -0.00006 -0.00004 0.00002 0.00003 -0.00005 -0.00004 0.00009 -0.00008 -0.00051 0.00036 0.00001 0.00019 0.00001 -0.00009 0.00036 -0.00052 0.00019 0.00002 0.00002 0.00005 0.00000 -0.00005 0.00004 0.00002 -0.00006 -0.00070 0.00023 -0.00044 0.00049 0.00270 -0.00144 0.00247 -0.00167 0.00117 0.00086 0.00141 0.00110 -0.00028 0.00010 0.00017 -0.00139 -0.00101 -0.00094 0.00026 -0.00019 -0.00013 0.00134 0.00089 0.00095 -0.00101 -0.00066 -0.00066 -0.00032 -0.00268 0.00162 -0.00306 0.00124 0.00024 -0.00005 0.00066 0.00037 -0.00035 -0.00002 -0.00073 -0.00040 0.00018 -0.00006 0.00061 0.00036 -0.00004 -0.00014 0.00026 0.00016 0.00002 -0.00010 0.00027 0.00014 -0.00009 0.00003 0.00001 0.00013 0.00006 -0.00015 -0.00006 0.00007 0.00052 -0.00017 -0.00016 -0.00027 0.00022 0.00011 0.00014 0.00021 0.00031 0.00002 0.00027 0.00004 0.00019 0.00012 -0.00021 0.00019 -0.00021 0.00012 0.00009 0.00005 0.00005 0.00036 -0.00025 -0.00011 0.00058 0.00058 0.00008 0.00001 0.00007 -0.00008 0.00017 -0.00006 -0.00011 -0.00015 0.00010 0.00005 -0.00028 0.00040 -0.00012 0.00009 0.00007 -0.00016 0.00012 0.00019 -0.00031 -0.00006 0.00054 -0.00047 0.00009 -0.00017 0.00009 -0.00006 -0.00046 0.00054 -0.00016 0.00008 0.00008 -0.00012 -0.00010 0.00023 -0.00009 -0.00017 0.00026 0.00069 -0.00055 0.00074 -0.00050 0.00077 -0.00038 0.00073 -0.00042 0.00056 0.00017 0.00060 0.00022 -0.00014 -0.00059 -0.00074 0.00140 0.00094 0.00079 0.00014 0.00072 0.00058 -0.00139 -0.00081 -0.00096 -0.00035 -0.00022 -0.00023 -0.00011 -0.00072 0.00047 -0.00085 0.00034 0.00008 -0.00002 0.00023 0.00012 -0.00031 0.00009 -0.00045 -0.00005 0.00007 -0.00002 0.00022 0.00013 -0.00002 -0.00005 0.00008 0.00005 0.00000 -0.00004 0.00009 0.00005 -0.00002 0.00001 0.00001 0.00004 -0.00004 -0.00014 0.00006 0.00013 0.00038 0.00002 -0.00001 -0.00011 0.00015 0.00004 0.00011 0.00009 0.00022 0.00003 0.00020 0.00004 0.00009 0.00003 -0.00004 0.00010 -0.00004 0.00003 0.00005 0.00003 0.00003 -0.00001 -0.00003 0.00004 0.00022 0.00015 -0.00004 0.00004 0.00005 -0.00009 0.00015 -0.00004 -0.00012 -0.00002 0.00009 -0.00005 -0.00004 0.00021 -0.00017 0.00005 0.00008 -0.00013 0.00007 0.00015 -0.00021 -0.00014 0.00003 -0.00011 0.00011 0.00001 0.00010 -0.00014 -0.00010 0.00002 0.00003 0.00009 0.00011 -0.00008 -0.00011 0.00018 -0.00005 -0.00015 0.00020 -0.00001 -0.00032 0.00030 -0.00001 0.00347 -0.00182 0.00320 -0.00210 0.00172 0.00103 0.00201 0.00132 -0.00042 -0.00049 -0.00057 0.00000 -0.00007 -0.00015 0.00040 0.00053 0.00045 -0.00005 0.00008 -0.00001 -0.00136 -0.00089 -0.00090 -0.00043 -0.00341 0.00209 -0.00391 0.00158 0.00033 -0.00007 0.00089 0.00049 -0.00066 0.00007 -0.00118 -0.00045 0.00025 -0.00009 0.00083 0.00049 -0.00007 -0.00019 0.00034 0.00021 0.00001 -0.00014 0.00035 0.00020 -0.00010 0.00005 0.00002 0.00017 2.36072 2.37398 2.67235 2.72342 2.71444 2.80422 2.80425 2.67737 2.83483 2.65157 2.82856 2.65220 2.68184 2.06842 2.68138 2.06833 2.09916 2.08590 2.08332 2.09915 2.08332 2.08592 2.68026 2.06986 2.06983 2.13386 2.19262 1.95670 1.96839 1.96861 2.01683 1.90451 2.11748 2.26120 1.89655 2.12013 2.26651 2.20263 2.25184 1.82872 2.18402 2.26087 1.83830 2.05338 2.10591 2.12389 2.05255 2.10702 2.12362 1.97979 1.88038 1.90361 1.90266 1.90910 1.88598 1.97993 1.90358 1.88035 1.90902 1.90269 1.88597 2.11195 2.08849 2.08275 2.11089 2.08913 2.08317 -1.97787 1.98128 1.16342 -1.16061 0.00021 3.14145 -3.14112 0.00012 0.00040 3.14159 -3.14146 -0.00028 -1.19961 2.97590 0.93281 1.10078 -1.00690 -3.04999 1.20144 -0.93093 -2.97397 -1.09884 3.05197 1.00893 -0.00027 3.14154 3.14137 -0.00001 3.14132 0.00010 -0.00032 -3.14154 0.00002 3.14153 -3.14152 -0.00001 3.14150 0.00033 -0.00034 -3.14150 -0.00002 3.14144 -3.14134 0.00011 0.00000 3.14157 -3.14152 0.00006 0.00003 3.14155 -3.14142 0.00010 -0.00003 -3.14155 3.14159 0.00007 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000125 0.000041 0.005074 0.001203 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.614059e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 3 3 3 4 4 5 5 5 6 6 9 9 10 10 11 11 11 12 12 12 13 13 14 7 8 4 7 8 11 12 6 7 9 8 10 13 15 14 16 17 18 19 20 21 22 14 23 24 1.2493 1.2563 1.4141 1.4411 1.4362 1.4839 1.4839 1.4169 1.5 1.4031 1.4967 1.4034 1.419 1.0945 1.4188 1.0945 1.1108 1.1038 1.1025 1.1108 1.1025 1.1038 1.4183 1.0953 1.0953 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 4 4 7 3 3 11 6 6 7 5 5 8 1 1 3 2 2 3 5 5 13 6 6 14 4 4 4 17 17 18 4 4 4 20 20 21 9 9 14 10 10 13 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 7 8 8 11 12 12 7 9 9 8 10 10 3 5 5 3 6 6 13 15 15 14 16 16 17 18 19 18 19 19 20 21 22 21 22 22 14 23 23 13 24 24 122.2619 125.6293 112.1088 112.7679 112.7842 115.5581 109.1184 121.3196 129.562 108.6555 121.4764 129.8681 126.2028 129.0157 104.7808 125.137 129.5266 105.3364 117.6476 120.655 121.6973 117.5983 120.7151 121.6866 113.4417 107.7357 109.0751 109.0083 109.3828 108.053 113.4499 109.0726 107.7346 109.377 109.0104 108.0518 121.0099 119.6675 119.3225 120.9481 119.7066 119.3453 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 7 7 8 8 4 4 8 8 4 4 7 7 3 3 3 12 12 12 3 3 3 11 11 11 7 7 9 9 6 6 9 9 6 6 7 7 5 5 10 10 5 5 8 8 5 5 15 15 6 6 16 16 9 9 23 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 13 13 13 4 4 4 4 7 7 7 7 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 11 12 11 12 1 5 1 5 2 6 2 6 17 18 19 17 18 19 20 21 22 20 21 22 8 10 8 10 1 3 1 3 13 15 13 15 2 3 2 3 14 16 14 16 14 23 14 23 13 24 13 24 10 24 10 -113.3233 113.5376 66.6417 -66.4974 -0.1868 180.0961 -180.1561 0.1268 -0.0758 179.9407 -180.1077 -0.0912 -68.7087 170.5344 53.4786 63.0697 -57.6872 -174.7431 68.8145 -53.3689 -170.4214 -62.9562 174.8604 57.8079 0.0622 180.0478 180.0385 0.0241 180.1799 -0.1139 0.2062 -180.0876 -0.0177 180.0008 -180.0468 -0.0283 180.0324 0.0148 0.0484 -179.9692 -0.0151 179.9962 -180.0329 -0.0216 0.0038 180.0099 -180.0149 -0.0089 0.0012 180.0058 -180.0102 -0.0057 0.0044 -180.0002 179.9983 -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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.11919999999992 AuxInfo=1/0/N:11,12,13,14,9,10,5,6,7,8,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:24O1O1NNC3C3C3C3C3C3CCC3C3HHHHHHHHHH/rB:;;s3;;s5;s1s3s5;s2s3s6;s5;s6;s4;s4;s9;s10s13;s9;s10;s11;s11;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.662703 0.000000 2.371102 2.352042 0.000000 2.885487 2.990363 1.412781 0.000000 2.450920 3.555347 2.330113 3.683469 0.000000 3.559828 2.459544 2.333883 3.718932 1.421586 0.000000 1.197206 3.564760 1.454051 2.482681 1.507074 2.395180 0.000000 3.565715 1.204286 1.446510 2.560503 2.378792 1.500844 2.416924 0.000000 3.144206 4.822108 3.684194 4.991501 1.378323 2.439023 2.606292 3.691890 0.000000 4.821816 3.168119 3.688822 5.043552 2.440315 1.378507 3.707006 2.607918 2.850307 0.000000 3.937402 3.170403 2.389111 1.498990 4.546755 4.370075 3.512984 3.099516 5.853170 5.576363 0.000000 3.936191 3.171059 2.389116 1.498989 4.546667 4.370370 3.512333 3.100003 5.853137 5.576912 2.463740 0.000000 4.530084 5.211305 4.663320 6.052477 2.391442 2.773173 3.846277 4.254495 1.415243 2.442147 6.810731 6.810968 0.000000 5.200073 4.551195 4.665246 6.073614 2.774500 2.391003 4.264303 3.843354 2.442552 1.415095 6.696616 6.697094 1.390154 0.000000 3.015612 5.712565 4.229156 5.389951 2.157803 3.436087 2.907325 4.534636 1.090875 3.941177 6.309617 6.309368 2.185605 3.431176 0.000000 5.716576 3.048983 4.235408 5.473925 3.436844 2.157828 4.551298 2.915780 3.940928 1.090623 5.849361 5.850120 3.430834 2.185584 5.031795 0.000000 4.726642 2.605535 2.759679 2.201877 4.828198 4.318878 4.073249 2.935182 6.166171 5.355004 1.101835 2.767398 6.937424 6.600866 6.777747 5.424834 0.000000 4.564868 4.122981 3.321553 2.115445 5.529118 5.432331 4.355562 4.136422 6.816409 6.658005 1.101998 2.710989 7.841501 7.774958 7.185369 6.917264 1.791458 0.000000 3.753803 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156 157 158 159 160 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.77312 -18.76907 -14.06488 -14.04288 -10.02640 -10.02194 -9.93816 -9.93694 -9.93408 -9.93287 -9.93246 -9.93209 -9.91618 -9.91617 -1.01420 -1.00058 -0.92580 -0.83262 -0.78934 -0.71327 -0.70972 -0.64617 -0.62564 -0.61303 -0.56491 -0.55701 -0.51852 -0.47277 -0.46577 -0.44460 -0.43676 -0.41791 -0.41456 -0.40134 -0.39813 -0.39211 -0.37863 -0.37450 -0.35590 -0.35340 -0.34608 -0.34295 -0.33562 -0.32901 -0.26166 -0.25830 -0.25579 -0.23963 -0.23116 -0.18812 -0.11376 -0.07454 -0.01522 0.02162 0.06324 0.08724 0.10003 0.10431 0.10633 0.11101 0.11126 0.12459 0.13106 0.14270 0.14826 0.15743 0.17471 0.18240 0.18559 0.18621 0.19508 0.21085 0.21731 0.23074 0.23901 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0 0 0 0 0 0 0 0 0 0 0 180.11919999999992 AuxInfo=1/0/N:11,12,13,14,9,10,5,6,7,8,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:24O1O1NNC3C3C3C3C3C3CCC3C3HHHHHHHHHH/rB:;;s3;;s5;s1s3s5;s2s3s6;s5;s6;s4;s4;s9;s10s13;s9;s10;s11;s11;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.735567 0.000000 2.400861 2.391239 0.000000 2.939818 2.985548 1.414117 0.000000 2.483994 3.592053 2.330218 3.694833 0.000000 3.591468 2.492416 2.332397 3.711665 1.416861 0.000000 1.249263 3.588948 1.441103 2.500423 1.500045 2.376937 0.000000 3.586809 1.256329 1.436216 2.535486 2.367376 1.496748 2.386934 0.000000 3.182112 4.880769 3.708300 5.030223 1.403129 2.458267 2.626786 3.706498 0.000000 4.878229 3.197783 3.710812 5.054654 2.460422 1.403435 3.716031 2.627343 2.879024 0.000000 3.925962 3.266230 2.413694 1.483916 4.565418 4.413203 3.504591 3.154240 5.888996 5.647386 0.000000 3.926865 3.265275 2.413950 1.483950 4.565190 4.412240 3.506469 3.153391 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5.940222 5.978178 1.806126 1.785503 0.000000 4.751641 2.730452 2.810109 2.178944 4.883102 4.400968 4.094439 3.030707 6.240583 5.462813 2.859250 1.110767 7.028144 6.701926 6.827420 5.530270 2.765464 3.178771 3.866675 0.000000 3.693589 3.726892 2.623976 2.118188 4.377287 4.390682 3.372755 3.396051 5.580855 5.601724 3.439267 1.102467 6.573219 6.582347 5.939219 5.973122 3.866713 3.698223 4.226912 1.806053 0.000000 4.521650 4.218405 3.333904 2.101996 5.532158 5.466020 4.332893 4.184328 6.833258 6.723383 2.729703 1.103806 7.876491 7.830149 7.171857 6.986099 3.181487 2.481435 3.698212 1.803040 1.785499 0.000000 5.333819 6.355669 5.726428 7.106152 3.411817 3.893674 4.787294 5.369013 2.179918 3.452890 7.888981 7.887662 1.095308 2.175511 2.536378 4.365445 8.090672 8.890717 7.549408 8.090905 7.545842 8.888995 0.000000 6.347108 5.351059 5.728308 7.121574 3.896111 3.411705 5.376059 4.787081 3.453772 2.180118 7.735018 7.733079 2.175741 1.095287 4.366160 2.536581 7.589454 8.818292 7.564677 7.588932 7.559621 8.816591 2.491475 0.000000 1.3904023 0.5101282 0.4054069 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= 156 156 156 156 156 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 5460 NPrTT= 28290 LenC2= 5090 LenP2D= 17650. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 6.91D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 156 156 156 156 156 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -645.869114273562 -645.936755200466 -0.067640926904 -646.075233687569 -0.138478487103 -645.488361605916 0.586872081654 -646.115585978986 -0.627224373070 -646.162795469401 -0.047209490416 -646.165542185297 -0.002746715896 -646.165616185424 -0.000074000127 -646.165630249461 -0.000014064037 -646.165631722544 -0.000001473083 -646.165745287615 -0.000113565071 -646.165745334114 -0.000000046498 -646.165745439857 -0.000000105743 -646.165745494217 -0.000000054360 -646.165745507505 -0.000000013288 -646.165745508232 -0.000000000726 -646.165745508253 -0.000000000021 -646.165745508259 -0.000000000006 -646.165745508 18 6.436754452892e+02 -3.242196973487e+03 1.085007222785e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 939524096 MDV= 856473139 LenX= 856473139 LenY= 856447098 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.86226887e-01 -5.72756640e-01 -5.44947446e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.020407530 0.075149773 0.000806470 -0.030776557 -0.070911132 -0.000810262 0.013862291 0.008970896 0.000105279 -0.011033573 -0.020015584 -0.000238008 -0.017056214 -0.008492381 -0.000120339 -0.015854054 0.013600432 0.000160454 0.020357242 -0.080439717 -0.000828216 0.027275514 0.071400499 0.000782355 0.011931123 0.009958715 0.000112435 0.009889900 -0.012137229 -0.000129127 -0.002662026 0.009824901 0.006151577 -0.002638701 0.009973040 -0.005917561 0.006184121 0.016230398 0.000193599 0.003503727 -0.017081802 -0.000196615 -0.000676942 0.002696579 0.000030063 -0.000902292 -0.002735752 -0.000028204 0.001528013 -0.004416739 -0.002992369 -0.001181271 0.000529458 -0.001186945 0.001194503 0.001223301 -0.000609021 0.001513241 -0.004491204 0.002879663 0.001188528 0.001205235 0.000635713 -0.001185861 0.000513410 0.001199102 0.003036608 0.000413999 0.000009474 0.002910210 -0.000969096 -0.000009519 0.080439717 0.019666698 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -646.176593958041 -646.176617982986 -0.000024024945 -646.176613094348 0.000004888638 -646.176618596859 -0.000005502511 -646.176618730097 -0.000000133238 -646.176618753889 -0.000000023792 -646.176618754857 -0.000000000968 -646.176618754957 -0.000000000099 -646.176618754972 -0.000000000015 -646.176618755 9 6.431187683090e+02 -3.228438475699e+03 1.078466830194e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 939524096 MDV= 856473139 LenX= 856473139 LenY= 856447098 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.772240 -18.768806 -14.076219 -14.039292 -10.027972 -10.025672 -9.943332 -9.942868 -9.939410 -9.938782 -9.938282 -9.938001 -9.919696 -9.919676 -0.992640 -0.969661 -0.920518 -0.834397 -0.790165 -0.711955 -0.711039 -0.651165 -0.626108 -0.619223 -0.564909 -0.560193 -0.516481 -0.473093 -0.467781 -0.444884 -0.436639 -0.418965 -0.414366 -0.399295 -0.396418 -0.388878 -0.374972 -0.361939 -0.358188 -0.349914 -0.348509 -0.340408 -0.335877 -0.335077 -0.259641 -0.257437 -0.247696 -0.244867 -0.227423 -0.182672 -0.123223 -0.080024 -0.023010 0.011704 0.059043 0.085303 0.096797 0.096998 0.103871 0.108728 0.113173 0.120226 0.127853 0.138986 0.143460 0.156535 0.167855 0.180312 0.180917 0.181065 0.190657 0.205754 0.213335 0.224783 0.237549 0.239997 0.247586 0.267246 0.271532 0.278982 0.284811 0.297228 0.303950 0.312808 0.319029 0.324885 0.327900 0.342466 0.348921 0.350744 0.361137 0.370791 0.374300 0.387320 0.411639 0.424203 0.425052 0.431627 0.437934 0.458007 0.470806 0.482966 0.526074 0.527218 0.534354 0.574076 0.590484 0.596992 0.615967 0.621440 0.645714 0.661782 0.700449 0.711685 0.743459 0.771900 0.785984 0.792951 0.821418 0.829454 0.870252 0.883224 0.895995 0.917914 0.932954 0.944059 0.975053 0.988548 1.011666 1.024627 1.076614 1.095032 1.104038 1.109527 1.122212 1.144155 1.157755 1.184659 1.199336 1.206274 1.255664 1.402919 1.432231 1.435124 1.674607 1.720978 22.242124 22.466542 22.533667 22.540112 22.556607 22.571449 22.578522 22.661670 22.669033 22.765883 31.461315 31.495842 41.530155 41.552540 29.116946 29.116899 22.045434 22.050541 15.955402 15.955757 15.951322 15.951071 15.954777 15.954818 15.956196 15.956260 15.957274 15.957629 2.297510 2.670304 2.329700 1.660602 1.661001 1.733384 1.669096 1.442378 1.618487 1.886390 1.628994 1.603451 1.305289 1.528541 1.428320 1.259195 1.629434 1.532542 1.261003 1.291594 1.213653 2.062921 2.246845 1.377411 1.271655 1.332042 1.502556 1.176798 1.192143 1.504006 1.698205 1.266156 2.312407 1.777711 2.408969 1.898372 1.920584 1.551840 1.739396 2.203749 2.095824 1.533370 1.697875 1.806585 1.678832 1.188133 1.207409 1.315463 1.256449 1.494793 1.486222 1.174451 1.658838 0.983086 1.417224 1.505963 1.394675 1.325389 1.969378 1.643294 1.624294 1.294651 1.580274 1.690589 1.348583 1.586079 1.370796 1.803629 1.249332 1.554764 2.431879 2.218050 1.143011 1.902307 1.577748 1.772361 2.472976 1.936379 2.018950 1.505074 2.337148 1.712846 2.431367 2.061384 2.114885 1.448396 2.071074 2.170222 1.573464 2.607483 2.827290 2.036465 2.900525 2.457727 2.348093 2.350149 2.104286 2.478787 3.032717 2.433540 2.605397 2.296221 2.666791 2.593155 2.490039 2.415860 2.756691 2.853391 2.886382 2.808493 2.774126 3.062930 2.862246 3.193343 2.873056 2.770577 2.721617 2.531697 2.720951 2.762964 2.569847 2.804136 2.724990 2.832461 2.858785 2.511208 2.741163 4.126589 4.049985 2.876749 5.170099 5.210698 57.411151 57.406603 57.390403 57.407750 57.403184 57.399300 57.396239 57.398236 57.393665 57.386394 80.093971 80.050587 105.842900 105.842020 6.431187683090D+02 PT938.800S 2018-01-26T13:25:43.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O N N C C C C C C C C C C H H H H H H H H H H -0.133730 -0.166439 -0.291222 -0.043122 0.146588 0.199162 0.102585 0.127557 -0.360196 -0.363844 -0.613994 -0.613998 -0.212976 -0.217206 0.269249 0.268904 0.241530 0.228863 0.240383 0.241528 0.240427 0.228839 0.240511 0.240602 0.00000 -10.02567 -9.94333 -9.94287 -9.93941 -9.93878 -9.93828 -9.93800 -9.91970 -9.91968 -0.99264 -0.96966 -0.92052 -0.83440 -0.79016 -0.71196 -0.71104 -0.65116 -0.62611 -0.61922 -0.56491 -0.56019 -0.51648 -0.47309 -0.46778 -0.44488 -0.43664 -0.41897 -0.41437 -0.39929 -0.39642 -0.38888 -0.37497 -0.36194 -0.35819 -0.34991 -0.34851 -0.34041 -0.33588 -0.33508 -0.25964 -0.25744 -0.24770 -0.24487 -0.22742 -0.18267 -0.12322 -0.08002 -0.02301 0.01170 0.05904 0.08530 0.09680 0.09700 0.10387 0.10873 0.11317 0.12023 0.12785 0.13899 0.14346 0.15653 0.16785 0.18031 0.18092 0.18106 0.19066 0.20575 0.21334 0.22478 0.23755 0.24000 0.24759 0.26725 0.27153 0.27898 0.28481 0.29723 0.30395 0.31281 0.31903 0.32488 0.32790 0.34247 0.34892 0.35074 0.36114 0.37079 0.37430 0.38732 0.41164 0.42420 0.42505 0.43163 0.43793 0.45801 0.47081 0.48297 0.52607 0.52722 0.53435 0.57408 0.59048 0.59699 0.61597 0.62144 0.64571 0.66178 0.70045 0.71169 0.74346 0.77190 0.78598 0.79295 0.82142 0.82945 0.87025 0.88322 0.89599 0.91791 0.93295 0.94406 0.97505 0.98855 1.01167 1.02463 1.07661 1.09503 1.10404 1.10953 1.12221 1.14416 1.15776 1.18466 1.19934 1.20627 1.25566 1.40292 1.43223 1.43512 1.67461 1.72098 22.24212 22.46654 22.53367 22.54011 22.55661 22.57145 22.57852 22.66167 22.66903 22.76588 31.46131 31.49584 41.53016 41.55254 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.77224 -18.76881 -14.07622 -14.03929 -10.02797 -10.02567 -9.94333 -9.94287 -9.93941 -9.93878 -9.93828 -9.93800 -9.91970 -9.91968 -0.99264 -0.96966 -0.92052 -0.83440 -0.79016 -0.71196 -0.71104 -0.65116 -0.62611 -0.61922 -0.56491 -0.56019 -0.51648 -0.47309 -0.46778 -0.44488 -0.43664 -0.41897 -0.41437 -0.39929 -0.39642 -0.38888 -0.37497 -0.36194 -0.35819 -0.34991 -0.34851 -0.34041 -0.33588 -0.33508 -0.25964 -0.25744 -0.24770 -0.24487 -0.22742 -0.18267 -0.12322 -0.08002 -0.02301 0.01170 0.05904 0.08530 0.09680 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6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13256 0.85910 0.98225 0.84911 1.31354 1.06546 0.98488 0.41358 0.22232 0.35125 1.13254 0.85913 0.97778 0.85688 1.28167 1.08930 0.99790 0.38857 0.25248 0.36478 1.15929 0.83093 0.82659 0.73059 0.90428 0.97600 1.16403 0.10881 0.09967 0.45634 1.15941 0.83091 0.83947 0.72638 0.78029 1.28277 0.92496 0.04980 0.40467 0.05023 1.17431 0.81378 0.75058 0.50224 0.91571 0.91918 0.78625 -0.04605 -0.20584 0.23150 1.17431 0.81379 0.75056 0.49631 0.90880 0.92593 0.78928 -0.04330 -0.24850 0.22884 1.17455 0.81389 0.79207 0.22886 0.89683 0.85477 0.73063 0.16493 0.07807 0.16484 1.17455 0.81385 0.79243 0.22924 0.90862 0.84423 0.72916 0.13596 0.08843 0.16431 1.17439 0.81402 0.75564 0.55921 0.91155 0.96066 0.73640 0.04162 0.18202 0.21437 1.17439 0.81403 0.75560 0.55677 0.91210 0.95970 0.73688 0.04433 0.18356 0.21546 1.17429 0.81434 0.73560 0.69009 0.91861 0.94139 0.81811 0.19150 0.19968 0.11368 1.17429 0.81434 0.73559 0.69010 0.91897 0.94351 0.81561 0.19194 0.20117 0.11185 1.17444 0.81416 0.75962 0.52444 0.93947 0.91549 0.73952 0.11795 -0.01505 0.23932 1.17444 0.81415 0.75925 0.52479 0.93442 0.92011 0.74046 0.09617 0.00883 0.23990 0.51068 0.21989 0.51096 0.21980 0.50897 0.25565 0.51145 0.26298 0.51192 0.24831 0.50897 0.25565 0.51190 0.24835 0.51144 0.26290 0.51421 0.24713 0.51423 0.24699 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O N N C C C C C C C C C C H H H H H H H H H H -0.174047 -0.201035 -0.256516 -0.048889 0.158337 0.204001 0.100564 0.119219 -0.349880 -0.352820 -0.597287 -0.597370 -0.209359 -0.212522 0.269426 0.269233 0.235380 0.225577 0.239770 0.235373 0.239749 0.225656 0.238663 0.238777 0.00000 9.17768481e-01 -4.65556138e-01 -5.00733392e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3327 -1.1833 -0.0127 2.6157 -61.5509 -93.0510 -79.9313 1.6964 0.0231 -0.1404 16.6268 -14.8732 -1.7536 1.6964 0.0231 -0.1404 28.9182 3.2266 0.5079 42.2298 -2.1379 0.0548 -12.1635 6.0609 0.0406 0.6166 -2206.2455 -899.5246 -239.5095 -1.1882 -0.5142 -10.5139 -4.3172 -0.6887 -3.6114 -551.1751 -482.3872 -179.3491 -0.7850 -0.3035 -3.8567 0 -646.1766188 9.295E-9 1.022E-4 12.3616186,-11.0578663,-1.3037523,1.2612689,0.0171383,-0.1043598 C01 [X(C10H10N2O2)] 0.9177685 -0.4655561 -0.0050073 @ -0.000039576 0.000109574 0.000234230 -0.000017262 -0.000009660 -0.000049871 0.000036457 0.000063458 0.000143985 -0.000034736 0.000014468 0.000032738 0.000003623 -0.000138005 0.000209264 -0.000044861 0.000186515 -0.000012856 0.000016726 -0.000016657 -0.000663505 0.000023250 -0.000167726 0.000088764 -0.000061364 0.000069544 0.000047877 -0.000064281 -0.000077103 -0.000034096 -0.000064319 0.000011342 0.000110362 -0.000022399 0.000035502 -0.000102497 0.000085971 -0.000026590 -0.000014668 0.000080953 0.000010922 0.000001037 0.000021788 0.000008530 0.000000505 0.000028944 -0.000017601 0.000000596 0.000011940 -0.000023193 -0.000019462 0.000006993 0.000009645 -0.000021871 0.000009980 -0.000004871 -0.000011375 0.000008682 -0.000035406 0.000019657 0.000010311 -0.000002039 0.000013592 0.000011258 0.000007491 0.000027981 -0.000000779 0.000027524 -0.000005793 -0.000007300 -0.000035667 0.000005405 180.11919999999992 AuxInfo=1/0/N:11,12,13,14,9,10,5,6,7,8,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:24O1O1NNC3C3C3C3C3C3CCC3C3HHHHHHHHHH/rB:;;s3;;s5;s1s3s5;s2s3s6;s5;s6;s4;s4;s9;s10s13;s9;s10;s11;s11;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000248976 EM64L-G09RevD.01 26-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H10N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 180.11919999999992 0 1 AuxInfo=1/0/N:11,12,13,14,9,10,5,6,7,8,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:24O1O1NNC3C3C3C3C3C3CCC3C3HHHHHHHHHH/rB:;;s3;;s5;s1s3s5;s2s3s6;s5;s6;s4;s4;s9;s10s13;s9;s10;s11;s11;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32427.inp" -scrdir="/scratch/" chk=000248976-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000248976 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000668 0.000103 0.005995 0.001727 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.576968e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 860.6762441982 160 376 160 50 50 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 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.11919999999992 AuxInfo=1/0/N:11,12,13,14,9,10,5,6,7,8,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:24O1O1NNC3C3C3C3C3C3CCC3C3HHHHHHHHHH/rB:;;s3;;s5;s1s3s5;s2s3s6;s5;s6;s4;s4;s9;s10s13;s9;s10;s11;s11;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.735568 0.000000 2.400861 2.391239 0.000000 2.939819 2.985548 1.414117 0.000000 2.483994 3.592053 2.330218 3.694834 0.000000 3.591468 2.492416 2.332397 3.711665 1.416862 0.000000 1.249263 3.588948 1.441103 2.500423 1.500046 2.376938 0.000000 3.586810 1.256329 1.436216 2.535486 2.367376 1.496747 2.386934 0.000000 3.182111 4.880769 3.708299 5.030223 1.403129 2.458267 2.626786 3.706497 0.000000 4.878229 3.197783 3.710812 5.054655 2.460423 1.403435 3.716031 2.627343 2.879024 0.000000 3.925963 3.266229 2.413694 1.483917 4.565419 4.413202 3.504591 3.154240 5.888996 5.647386 0.000000 3.926865 3.265275 2.413950 1.483950 4.565190 4.412241 3.506469 3.153392 5.888375 5.645811 2.510809 0.000000 4.572269 5.265886 4.688620 6.085351 2.414611 2.798503 3.863566 4.274908 1.419048 2.468675 6.861214 6.859952 0.000000 5.257792 4.586443 4.690027 6.095713 2.800971 2.414047 4.281850 3.861493 2.469627 1.418818 6.760784 6.759138 1.418306 0.000000 3.032565 5.766945 4.242885 5.424886 2.175519 3.450886 2.924503 4.540447 1.094541 3.973506 6.320085 6.319911 2.200892 3.468984 0.000000 5.766995 3.053073 4.246294 5.464225 3.452813 2.176387 4.550961 2.929297 3.973448 1.094488 5.918776 5.916888 3.468142 2.200527 5.067884 0.000000 4.749935 2.730730 2.808881 2.178825 4.881896 4.400532 4.091541 3.030407 6.239713 5.463043 1.110777 2.859969 7.027874 6.702115 6.826167 5.531019 0.000000 4.522032 4.218186 3.333860 2.101972 5.532831 5.466774 4.332107 4.184590 6.834456 6.724537 1.103795 2.728788 7.878036 7.831662 7.172943 6.987227 1.803015 0.000000 3.691854 3.729999 2.624485 2.118191 4.378797 4.393879 3.370036 3.398952 5.582978 5.606152 1.102467 3.439221 6.576754 6.586817 5.940222 5.978177 1.806125 1.785503 0.000000 4.751642 2.730452 2.810109 2.178944 4.883102 4.400968 4.094439 3.030708 6.240582 5.462813 2.859250 1.110767 7.028144 6.701926 6.827420 5.530271 2.765465 3.178770 3.866676 0.000000 3.693589 3.726892 2.623977 2.118188 4.377287 4.390682 3.372755 3.396051 5.580855 5.601724 3.439267 1.102467 6.573219 6.582347 5.939220 5.973122 3.866713 3.698222 4.226912 1.806052 0.000000 4.521651 4.218405 3.333905 2.101996 5.532159 5.466020 4.332893 4.184328 6.833258 6.723383 2.729703 1.103806 7.876491 7.830149 7.171858 6.986100 3.181488 2.481434 3.698212 1.803040 1.785499 0.000000 5.333818 6.355669 5.726428 7.106151 3.411817 3.893674 4.787294 5.369012 2.179918 3.452889 7.888980 7.887662 1.095307 2.175511 2.536377 4.365445 8.090671 8.890716 7.549407 8.090905 7.545842 8.888995 0.000000 6.347108 5.351059 5.728308 7.121574 3.896111 3.411706 5.376059 4.787081 3.453771 2.180117 7.735018 7.733079 2.175741 1.095287 4.366159 2.536581 7.589453 8.818291 7.564676 7.588932 7.559621 8.816591 2.491474 0.000000 C10H10N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.11919999999992 AuxInfo=1/0/N:11,12,13,14,9,10,5,6,7,8,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:24O1O1NNC3C3C3C3C3C3CCC3C3HHHHHHHHHH/rB:;;s3;;s5;s1s3s5;s2s3s6;s5;s6;s4;s4;s9;s10s13;s9;s10;s11;s11;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.3904022 0.5101282 0.4054069 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= 5460 NPrTT= 28290 LenC2= 5090 LenP2D= 17650. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 6.91D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 156 156 156 156 156 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -645.876395569383 -645.930246660953 -0.053851091570 -646.086125848894 -0.155879187941 -645.470939187099 0.615186661795 -646.127797001098 -0.656857814000 -646.172987212428 -0.045190211330 -646.176425492029 -0.003438279600 -646.176520699913 -0.000095207884 -646.176539593986 -0.000018894073 -646.176541739587 -0.000002145601 -646.176620542001 -0.000078802414 -646.176620474761 0.000000067241 -646.176620709689 -0.000000234928 -646.176620751020 -0.000000041331 -646.176620781116 -0.000000030096 -646.176620782457 -0.000000001341 -646.176620782528 -0.000000000071 -646.176620782547 -0.000000000019 -646.176620782556 -0.000000000010 -646.176620783 19 6.431187629824e+02 -3.228438456460e+03 1.078466828496e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137782. IVT= 97582 IEndB= 97582 NGot= 939524096 MDV= 856472875 LenX= 856472875 LenY= 856446834 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= 12880 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85047415. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 7.33D-15 1.33D-09 XBig12= 4.30D+02 1.55D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 7.33D-15 1.33D-09 XBig12= 2.15D+02 2.97D+00. 72 vectors produced by pass 2 Test12= 7.33D-15 1.33D-09 XBig12= 5.65D-01 1.04D-01. 72 vectors produced by pass 3 Test12= 7.33D-15 1.33D-09 XBig12= 5.15D-04 3.01D-03. 53 vectors produced by pass 4 Test12= 7.33D-15 1.33D-09 XBig12= 7.18D-08 2.70D-05. 12 vectors produced by pass 5 Test12= 7.33D-15 1.33D-09 XBig12= 6.76D-12 3.04D-07. 2 vectors produced by pass 6 Test12= 7.33D-15 1.33D-09 XBig12= 1.66D-15 3.91D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 355 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 175.630 -0.344 136.273 -0.017 0.012 66.751 307.334 -4.732 356.233 -0.039 0.110 98.451 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1043.700S 2018-01-26T13:30:14.000+01:00 -18.77224 -18.76880 -14.07622 -14.03929 -10.02797 -10.02567 -9.94333 -9.94287 -9.93941 -9.93878 -9.93828 -9.93800 -9.91970 -9.91968 -0.99264 -0.96966 -0.92052 -0.83440 -0.79016 -0.71196 -0.71104 -0.65116 -0.62611 -0.61922 -0.56491 -0.56019 -0.51648 -0.47309 -0.46778 -0.44488 -0.43664 -0.41897 -0.41437 -0.39929 -0.39642 -0.38888 -0.37497 -0.36194 -0.35819 -0.34991 -0.34851 -0.34041 -0.33588 -0.33508 -0.25964 -0.25744 -0.24770 -0.24487 -0.22742 -0.18267 -0.12322 -0.08002 -0.02301 0.01171 0.05904 0.08530 0.09680 0.09700 0.10387 0.10873 0.11317 0.12023 0.12785 0.13899 0.14346 0.15653 0.16785 0.18031 0.18092 0.18107 0.19066 0.20575 0.21334 0.22478 0.23755 0.24000 0.24758 0.26725 0.27153 0.27898 0.28481 0.29723 0.30395 0.31281 0.31903 0.32489 0.32790 0.34247 0.34892 0.35074 0.36114 0.37079 0.37430 0.38732 0.41164 0.42420 0.42505 0.43163 0.43794 0.45801 0.47080 0.48296 0.52607 0.52722 0.53435 0.57408 0.59048 0.59699 0.61597 0.62144 0.64571 0.66178 0.70045 0.71169 0.74346 0.77190 0.78599 0.79295 0.82142 0.82945 0.87026 0.88323 0.89600 0.91792 0.93295 0.94406 0.97506 0.98854 1.01167 1.02463 1.07661 1.09503 1.10404 1.10953 1.12221 1.14416 1.15775 1.18466 1.19934 1.20627 1.25567 1.40292 1.43223 1.43513 1.67460 1.72097 22.24212 22.46654 22.53367 22.54011 22.55661 22.57145 22.57852 22.66167 22.66903 22.76588 31.46131 31.49584 41.53016 41.55254 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O N N C C C C C C C C C C H H H H H H H H H H -0.174049 -0.201033 -0.256511 -0.048885 0.158365 0.203998 0.100562 0.119215 -0.349897 -0.352833 -0.597300 -0.597354 -0.209361 -0.212523 0.269428 0.269232 0.235386 0.225577 0.239775 0.235371 0.239746 0.225652 0.238662 0.238776 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O N N C C C C C C C C C C -0.174049 -0.201033 -0.256511 -0.048885 0.158365 0.203998 0.100562 0.119215 -0.080469 -0.083601 0.103438 0.103416 0.029302 0.026253 0.00000 -9.12718218e-01 -4.75389751e-01 -6.78710466e-05 1.75629888e+02 -3.44150776e-01 1.36273486e+02 -1.67120883e-02 1.24739632e-02 6.67507115e+01 -11.1214 -4.8554 -0.0007 -0.0007 -0.0005 3.0797 48.4305 66.5441 135.5237 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 48.4201 66.5397 135.5234 142.9848 153.9339 191.6387 201.5383 207.5080 239.2524 283.1706 334.0830 358.4916 400.9811 453.6022 474.3549 481.2512 514.6347 571.9525 661.1596 679.7184 693.4200 710.2772 789.0419 793.9996 823.0083 858.4429 908.9844 972.6338 975.7700 1006.9434 1015.7815 1016.9771 1044.9591 1078.0557 1085.1254 1130.9290 1163.2913 1170.0829 1188.2169 1227.9149 1244.7745 1282.9695 1307.4514 1412.9948 1414.4276 1433.8753 1453.7267 1453.9038 1453.9878 1465.6330 1480.4605 1492.5645 1612.6809 1617.8417 1636.2504 1685.4684 2945.0488 2950.7714 3054.0644 3055.4928 3099.5223 3104.1523 3138.7744 3152.3884 3164.1137 3174.0246 2.9703 4.2957 5.1546 3.1448 7.1973 4.4119 1.1281 1.0787 6.8752 3.3924 6.5113 4.1807 3.0762 4.8414 3.8068 4.3359 7.4622 10.4135 4.8004 6.8191 7.6167 3.0616 4.6522 1.6942 5.7556 7.8771 1.4014 3.6502 1.4102 1.3463 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