Gaussian 09 GINC-KIMIK2066 CBGUSER 000067507 EM64L-G09RevD.01 1-Jun-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 112.0883 0 1 AuxInfo=1/0/N:7,8,4,5,9,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2/rA:15NN2C3C3C3C3C3C3C3HHHHHH/rB:s1;s1;s3;s3;s1;s4;s6s7;s2s5;s4;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6558.inp" -scrdir="/scratch/" chk=000067507.chk nprocshared=4 mem=3GB #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 000067507 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 14.0030740 14.0030740 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 2 2 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 2 3 3 4 4 5 5 6 6 7 7 8 9 2 3 6 9 4 5 7 10 9 11 8 12 8 13 14 15 1.3607 1.3991 1.3995 1.3337 1.4232 1.373 1.3461 1.0847 1.403 1.0804 1.3422 1.0832 1.4519 1.0845 1.0832 1.0805 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 1 4 3 3 7 3 3 9 1 1 8 4 4 8 6 6 7 2 2 5 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 3 6 6 9 4 5 5 7 10 10 9 11 11 8 12 12 8 13 13 7 14 14 5 15 15 110.7809 127.4459 121.7732 104.6026 118.1633 107.0457 134.791 119.5676 119.7183 120.7141 104.393 127.2507 128.3563 119.8811 117.3389 122.78 121.4077 120.8074 117.7849 119.2071 121.8196 118.9733 113.1779 118.6107 128.2114 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 6 2 2 6 6 2 2 3 3 1 1 1 1 5 5 1 1 4 4 3 3 10 10 3 3 11 11 1 1 12 12 4 4 13 13 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 2 2 3 3 3 3 6 6 6 6 9 9 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 8 8 8 8 8 8 8 8 9 9 4 5 4 5 8 12 8 12 5 15 7 10 7 10 9 11 9 11 8 13 8 13 2 15 2 15 7 14 7 14 6 14 6 14 0.0089 -179.986 180.0 -0.0087 -0.0048 179.9865 179.9943 0.0007 0.0 -179.9936 -0.0059 179.9964 0.0049 180.0 -179.9833 0.0118 0.0047 -179.9905 179.9939 -0.0013 -0.0004 179.994 -179.9954 -0.0011 0.0007 179.9981 179.9958 -0.0068 0.0046 -179.9987 179.9979 -0.0055 -0.0045 179.9987 -179.999 0.0042 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 87 100 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 15 15 15 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 11532 LenC2= 2163 LenP2D= 8320. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 1.71D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01691 0.01840 0.01887 0.01951 0.02059 0.02148 0.02169 0.02235 0.02311 0.02317 0.02400 0.02516 0.12443 0.16000 0.16000 0.16020 0.16027 0.16238 0.21915 0.22344 0.23095 0.24868 0.26476 0.34355 0.35439 0.35514 0.35614 0.35654 0.35946 0.36199 0.38534 0.40610 0.42015 0.44911 0.48137 0.52724 0.53460 0.54054 0.57199 RFO step: Lambda=-4.78017577D-06. 1 2 0.00094091 0.00000077 0.00000076 0.00000018 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 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 2.63259 2.69564 2.61293 2.60265 2.69874 2.67797 2.63897 2.06677 2.68360 2.05353 2.62307 2.06159 2.71841 2.06796 2.06561 2.05812 1.96684 2.16674 2.14961 1.80162 2.05424 1.83650 2.39244 2.08654 2.07390 2.12274 1.84154 2.21481 2.22683 2.07233 2.02127 2.18958 2.10275 2.09845 2.08199 2.10090 2.07728 2.10501 1.97827 2.06646 2.23845 -0.00002 3.14156 -3.14159 -0.00001 0.00001 -3.14159 3.14159 0.00000 -0.00001 3.14159 0.00004 -3.14158 -0.00001 3.14158 -3.14159 0.00000 0.00003 -3.14159 -3.14157 -0.00001 0.00000 3.14159 -3.14159 0.00000 -0.00005 3.14158 3.14157 0.00002 0.00001 -3.14158 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 -0.00009 0.00016 -0.00006 -0.00032 -0.00008 -0.00076 -0.00036 -0.00005 -0.00032 0.00004 -0.00013 -0.00001 0.00028 -0.00002 -0.00014 -0.00015 0.00024 -0.00005 -0.00019 -0.00063 0.00012 -0.00006 -0.00006 -0.00001 0.00030 -0.00029 -0.00015 -0.00007 0.00022 0.00012 0.00016 -0.00028 0.00004 -0.00023 0.00020 -0.00008 -0.00002 0.00010 0.00060 -0.00048 -0.00012 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00021 -0.00001 0.00009 -0.00015 0.00014 -0.00009 -0.00010 0.00002 0.00027 0.00003 -0.00012 0.00004 0.00028 0.00002 0.00001 -0.00001 0.00007 -0.00001 -0.00006 -0.00002 0.00011 0.00006 -0.00016 -0.00006 -0.00007 0.00012 -0.00017 0.00008 0.00009 -0.00001 -0.00002 0.00003 -0.00005 0.00022 -0.00017 0.00007 0.00014 -0.00021 0.00007 0.00001 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00056 0.00048 -0.00033 -0.00012 -0.00049 -0.00113 -0.00029 -0.00019 -0.00148 0.00002 0.00021 -0.00013 -0.00003 -0.00009 -0.00040 -0.00034 0.00091 -0.00028 -0.00063 -0.00221 0.00020 -0.00039 0.00019 0.00011 0.00204 -0.00215 -0.00032 -0.00068 0.00101 0.00068 0.00101 -0.00168 0.00018 -0.00193 0.00175 -0.00054 -0.00055 0.00109 0.00202 -0.00223 0.00021 0.00005 0.00005 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00009 -0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00006 -0.00001 -0.00004 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00010 0.00002 0.00005 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00035 0.00047 -0.00025 -0.00027 -0.00035 -0.00122 -0.00039 -0.00016 -0.00121 0.00005 0.00009 -0.00009 0.00025 -0.00007 -0.00039 -0.00035 0.00098 -0.00028 -0.00070 -0.00224 0.00031 -0.00034 0.00003 0.00006 0.00197 -0.00203 -0.00049 -0.00060 0.00110 0.00067 0.00099 -0.00166 0.00014 -0.00171 0.00158 -0.00047 -0.00041 0.00088 0.00209 -0.00222 0.00013 0.00005 0.00005 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00010 -0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00007 -0.00001 -0.00004 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00011 0.00002 0.00005 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 2.63294 2.69611 2.61268 2.60238 2.69839 2.67674 2.63858 2.06661 2.68239 2.05358 2.62316 2.06149 2.71865 2.06789 2.06522 2.05778 1.96782 2.16645 2.14891 1.79938 2.05455 1.83617 2.39247 2.08660 2.07587 2.12072 1.84105 2.21421 2.22793 2.07300 2.02226 2.18793 2.10289 2.09673 2.08356 2.10043 2.07686 2.10589 1.98036 2.06424 2.23858 0.00003 -3.14157 3.14159 0.00000 0.00000 -3.14158 -3.14159 0.00000 0.00000 3.14159 -0.00005 3.14158 0.00000 -3.14159 3.14158 -0.00001 -0.00003 3.14158 3.14157 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00006 -3.14158 -3.14156 -0.00001 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000765 0.000188 0.003357 0.000941 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.529454e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 2 3 3 4 4 5 5 6 6 7 7 8 9 2 3 6 9 4 5 7 10 9 11 8 12 8 13 14 15 1.3931 1.4265 1.3827 1.3773 1.4281 1.4171 1.3965 1.0937 1.4201 1.0867 1.3881 1.0909 1.4385 1.0943 1.0931 1.0891 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0008|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-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 2 2 3 1 1 1 4 3 3 7 3 3 9 1 1 8 4 4 8 6 6 7 2 2 5 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 3 6 6 9 4 5 5 7 10 10 9 11 11 8 12 12 8 13 13 7 14 14 5 15 15 112.6917 124.145 123.1634 103.2252 117.6993 105.224 137.0767 119.55 118.8257 121.6243 105.5125 126.8995 127.588 118.7356 115.8104 125.454 120.4789 120.2321 119.289 120.3727 119.0192 120.6081 113.3467 118.3995 128.2538 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0006|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0006|-DE/DX = -0.0005|-DE/DX = -0.0001 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 3 6 2 2 6 6 2 2 3 3 1 1 1 1 5 5 1 1 4 4 3 3 10 10 3 3 11 11 1 1 12 12 4 4 13 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 2 2 3 3 3 3 6 6 6 6 9 9 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 8 8 8 8 8 8 8 9 9 4 5 4 5 8 12 8 12 5 15 7 10 7 10 9 11 9 11 8 13 8 13 2 15 2 15 7 14 7 14 6 14 6 -0.0013 -180.0018 180.0001 -0.0004 0.0006 -179.9999 -180.0001 0.0002 -0.0006 179.9996 0.0025 180.0005 -0.0003 -180.0006 180.0003 0.0001 0.0018 180.0001 180.0012 -0.0005 0.0001 -180.0003 180.0004 0.0 -0.0029 -180.0006 -180.0011 0.0012 0.0004 180.0005 -179.9998 0.0002 -0.0002 -180.0003 180.0003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.0883 AuxInfo=1/0/N:7,8,4,5,9,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2/rA:15NN2C3C3C3C3C3C3C3HHHHHH/rB:s1;s1;s3;s3;s1;s4;s6s7;s2s5;s4;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;; 0.000000 1.360744 0.000000 1.399108 2.271577 0.000000 2.421287 3.592534 1.423196 0.000000 2.229126 2.284738 1.373046 2.581508 0.000000 1.399452 2.475028 2.444985 2.808480 3.564578 0.000000 2.748489 4.098773 2.393327 1.346070 3.732751 2.410755 0.000000 2.373132 3.663355 2.804990 2.440704 4.145446 1.342249 1.451944 0.000000 2.132016 1.333710 2.193456 3.610347 1.402970 3.501397 4.499901 4.471338 0.000000 3.406450 4.446283 2.175464 1.084702 2.928444 3.893176 2.116594 3.431432 4.193464 0.000000 3.281620 3.324095 2.201870 3.033381 1.080361 4.570377 4.333279 4.995614 2.239789 2.989359 0.000000 2.127021 2.726834 3.400842 3.890553 4.352409 1.083224 3.420372 2.132930 3.973532 4.975203 5.408607 0.000000 3.832263 5.183301 3.389087 2.117425 4.672774 3.371443 1.084542 2.180016 5.544492 2.455538 5.138534 4.298432 0.000000 3.371729 4.585582 3.887514 3.401149 5.227850 2.123268 2.192101 1.083245 5.497603 4.301032 6.074199 2.499878 2.482261 0.000000 3.153790 2.080021 3.250956 4.653581 2.238590 4.475043 5.579395 5.518747 1.080527 5.152268 2.741765 4.806268 6.619835 6.524302 0.000000 3.9845614 1.7161577 1.1995216 -9.91843 -9.91842 -9.91665 -9.89343 -0.99147 -0.82125 -0.75493 -0.71920 -0.67666 -0.59290 -0.56457 -0.55730 -0.47752 -0.45041 -0.44577 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1.417119 2.647955 0.000000 1.382701 2.452542 2.470746 2.848690 3.592053 0.000000 2.780323 4.168340 2.440660 1.396484 3.834476 2.452608 0.000000 2.384125 3.692881 2.830454 2.461176 4.203771 1.388066 1.438520 0.000000 2.171520 1.377263 2.258621 3.682506 1.420102 3.513879 4.594888 4.526555 0.000000 3.433676 4.523109 2.177567 1.093687 2.993147 3.942251 2.178992 3.464272 4.267172 0.000000 3.319012 3.380615 2.244622 3.117058 1.086682 4.612024 4.458275 5.069714 2.253932 3.077676 0.000000 2.101325 2.645150 3.419811 3.936387 4.349344 1.090946 3.476859 2.207630 3.939196 5.029282 5.418292 0.000000 3.874305 5.262643 3.437827 2.164856 4.781337 3.433727 1.094317 2.192512 5.647979 2.520988 5.273782 4.383113 0.000000 3.372488 4.587905 3.923526 3.450557 5.292106 2.143267 2.205761 1.093076 5.541505 4.371318 6.162149 2.552006 2.530467 0.000000 3.202686 2.123644 3.324090 4.735906 2.262312 4.491445 5.683482 5.580854 1.089112 5.237819 2.757281 4.767931 6.733171 6.570981 0.000000 3.8743332 1.6665536 1.1652979 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= 102 102 102 102 102 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 11532 LenC2= 2158 LenP2D= 8279. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 1.90D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 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= 102 102 102 102 102 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -379.156619333543 -379.159708132666 -0.003088799123 -379.277614946119 -0.117906813453 -379.293559918126 -0.015944972007 -379.303266345548 -0.009706427422 -379.305085812403 -0.001819466855 -379.305166978388 -0.000081165985 -379.305174709775 -0.000007731387 -379.305153787869 0.000020921906 -379.305153723406 0.000000064462 -379.305153883983 -0.000000160577 -379.305153917511 -0.000000033528 -379.305153920402 -0.000000002890 -379.305153920461 -0.000000000059 -379.305153920509 -0.000000000048 -379.305153920511 -0.000000000002 -379.305153921 16 3.780994259320e+02 -1.695790389266e+03 5.315183963704e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=14788074. IVT= 51016 IEndB= 51016 NGot= 402653184 MDV= 388802538 LenX= 388802538 LenY= 388791693 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= 5253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.97392791e-01 -5.58698190e-01 -2.27617044e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.024564266 0.003979619 0.000012273 -0.001214671 0.047423894 -0.000010874 -0.032353206 -0.014358965 -0.000010832 0.025881034 -0.019624693 -0.000000257 0.021867849 -0.018354417 -0.000001210 0.038244861 0.022145854 -0.000000470 -0.037740474 0.026758831 -0.000007642 -0.026685361 -0.032922914 0.000007000 0.030346147 -0.013146581 0.000003540 0.002387150 -0.006279202 0.000001120 0.001659313 -0.003440402 0.000003618 0.006018892 0.005321661 0.000002967 -0.006151043 -0.003838045 0.000002467 -0.003489443 0.005745988 -0.000001771 0.005793218 0.000589372 0.000000070 0.047423894 0.017147634 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -379.315346759921 -379.315369168211 -0.000022408290 -379.315355367128 0.000013801083 -379.315378248585 -0.000022881457 -379.315378719858 -0.000000471273 -379.315378753006 -0.000000033147 -379.315378756558 -0.000000003552 -379.315378756738 -0.000000000180 -379.315378756778 -0.000000000040 -379.315378756780 -0.000000000002 -379.315378757 10 3.774867589376e+02 -1.683195615131e+03 5.256153978103e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=14787268. IVT= 51016 IEndB= 51016 NGot= 402653184 MDV= 388802538 LenX= 388802538 LenY= 388791693 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= 5253 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 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 -14.093657 -14.019312 -9.957428 -9.954970 -9.926986 -9.925496 -9.924929 -9.923719 -9.901222 -0.972770 -0.811104 -0.749309 -0.712248 -0.666319 -0.592410 -0.561309 -0.551250 -0.470978 -0.445983 -0.442877 -0.417727 -0.414559 -0.395589 -0.365615 -0.344319 -0.336232 -0.306935 -0.281037 -0.239839 -0.230815 -0.189292 -0.070404 -0.041515 0.017473 0.076987 0.084581 0.099067 0.112574 0.120257 0.129513 0.142518 0.150862 0.166720 0.181469 0.192494 0.218756 0.245938 0.253673 0.259587 0.273706 0.298913 0.308678 0.320440 0.334020 0.335322 0.347147 0.355343 0.364747 0.374670 0.383029 0.396911 0.399800 0.419843 0.428919 0.430607 0.469151 0.512709 0.538984 0.575348 0.581898 0.596136 0.599316 0.634686 0.646459 0.667866 0.676916 0.783557 0.854347 0.885425 0.903761 0.905077 0.918256 0.963289 0.976802 1.019818 1.108448 1.130286 1.164677 1.234592 1.264270 1.350688 1.444754 1.488167 22.276856 22.445540 22.497346 22.533071 22.623041 22.689843 22.728508 31.432206 31.503695 22.044301 22.048916 15.955560 15.955293 15.955309 15.955445 15.956716 15.955882 15.955073 1.920064 1.735993 1.696318 1.847955 1.721734 1.595534 1.615470 1.493720 1.320349 1.209725 1.578927 1.293095 1.244453 1.358351 1.426364 1.454673 1.415938 1.100698 1.196233 1.941268 1.400737 1.393288 1.521623 1.721551 1.628173 1.751553 1.571174 1.458814 1.316469 1.382672 1.297528 1.565419 1.299984 1.399599 1.520917 1.525345 1.021323 1.105396 1.253609 1.414254 1.589604 1.334107 1.343485 2.095331 1.521296 1.891432 1.433726 1.899338 2.229767 1.496997 1.790216 1.963332 1.439698 1.468114 1.525042 2.352342 2.907486 1.888224 2.915691 1.961109 2.032500 3.196580 2.090082 2.375210 2.093115 2.160484 2.574900 2.488977 2.767932 2.863067 2.819113 2.791806 2.641839 3.049654 2.875547 2.704521 2.642395 2.708116 2.594674 3.237967 2.737842 3.431404 3.114983 3.783255 57.408917 57.406268 57.403930 57.399633 57.397727 57.389714 57.384159 80.096075 80.047606 3.774867589376D+02 PT212.800S Thu Jun 1 21:16:49 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 N N C C C C C C C H H H H H H -0.234562 -0.045161 0.489062 -0.331869 -0.459128 -0.207936 -0.204652 -0.212381 -0.330509 0.250315 0.268422 0.276603 0.240600 0.237788 0.263409 0.00000 -9.92550 -9.92493 -9.92372 -9.90122 -0.97277 -0.81110 -0.74931 -0.71225 -0.66632 -0.59241 -0.56131 -0.55125 -0.47098 -0.44598 -0.44288 -0.41773 -0.41456 -0.39559 -0.36562 -0.34432 -0.33623 -0.30693 -0.28104 -0.23984 -0.23081 -0.18929 -0.07040 -0.04151 0.01747 0.07699 0.08458 0.09907 0.11257 0.12026 0.12951 0.14252 0.15086 0.16672 0.18147 0.19249 0.21876 0.24594 0.25367 0.25959 0.27371 0.29891 0.30868 0.32044 0.33402 0.33532 0.34715 0.35534 0.36475 0.37467 0.38303 0.39691 0.39980 0.41984 0.42892 0.43061 0.46915 0.51271 0.53898 0.57535 0.58190 0.59614 0.59932 0.63469 0.64646 0.66787 0.67692 0.78356 0.85435 0.88543 0.90376 0.90508 0.91826 0.96329 0.97680 1.01982 1.10845 1.13029 1.16468 1.23459 1.26427 1.35069 1.44475 1.48817 22.27686 22.44554 22.49735 22.53307 22.62304 22.68984 22.72851 31.43221 31.50369 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 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 -14.09366 -14.01931 -9.95743 -9.95497 -9.92699 -9.92550 -9.92493 -9.92372 -9.90122 -0.97277 -0.81110 -0.74931 -0.71225 -0.66632 -0.59241 -0.56131 -0.55125 -0.47098 -0.44598 -0.44288 -0.41773 -0.41456 -0.39559 -0.36562 -0.34432 -0.33623 -0.30693 -0.28104 -0.23984 -0.23081 -0.18929 -0.07040 -0.04151 0.01747 0.07699 0.08458 0.09907 0.11257 0.12026 0.12951 0.14252 0.15086 0.16672 0.18147 0.19249 0.21876 0.24594 0.25367 0.25959 0.27371 0.29891 0.30868 0.32044 0.33402 0.33532 0.34715 0.35534 0.36475 0.37467 0.38303 0.39691 0.39980 0.41984 0.42892 0.43061 0.46915 0.51271 0.53898 0.57535 0.58190 0.59614 0.59932 0.63469 0.64646 0.66787 0.67692 0.78356 0.85435 0.88543 0.90376 0.90508 0.91826 0.96329 0.97680 1.01982 1.10845 1.13029 1.16468 1.23459 1.26427 1.35069 1.44475 1.48817 22.27686 22.44554 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.15932 0.83086 0.84513 0.72335 0.97231 0.99387 1.08295 0.10893 0.13132 0.39110 1.16008 0.83005 0.90976 0.83485 0.77451 1.10319 0.93854 -0.04282 0.25145 0.31294 1.17440 0.81408 0.76974 0.31130 0.96008 0.78358 0.83455 -0.13895 -0.20180 0.20851 1.17436 0.81416 0.75281 0.52622 0.90173 0.94894 0.77258 -0.00097 0.19831 0.24111 1.17428 0.81428 0.74404 0.52379 0.87606 0.93653 0.84026 0.04578 0.20507 0.28700 1.17437 0.81422 0.76588 0.45223 0.85903 0.94130 0.79635 0.06277 0.14069 0.20764 1.17441 0.81423 0.75675 0.49488 0.93818 0.90623 0.76077 0.11678 -0.01481 0.25097 1.17435 0.81425 0.75080 0.51765 0.92827 0.91265 0.78531 0.08157 -0.01871 0.25767 1.17444 0.81422 0.77653 0.46239 0.94564 0.85520 0.78548 0.14011 0.08881 0.24627 0.51285 0.24177 0.51065 0.22607 0.50948 0.21563 0.51435 0.24784 0.51244 0.25682 0.51275 0.23008 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 N N C C C C C C C H H H H H H -0.239143 -0.072556 0.484521 -0.329254 -0.447077 -0.214464 -0.198389 -0.203822 -0.289092 0.245380 0.263285 0.274891 0.237811 0.230739 0.257171 0.00000 -7.63467006e-01 -5.56627600e-01 2.31180951e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9405 -1.4148 0.0001 2.4015 -45.1423 -47.9459 -56.6631 -4.3199 0.0001 0.0001 4.7748 1.9712 -6.7460 -4.3199 0.0001 0.0001 0.9459 -6.1872 0.0085 -10.8701 -5.3838 0.0027 2.3445 2.5863 0.0026 0.0005 -744.4871 -365.0975 -61.7604 -6.3859 0.0040 -22.8901 0.0018 0.0054 0.0011 -207.0413 -177.2256 -87.6642 0.0009 0.0023 2.3031 0 -379.3153788 7.291E-9 2.585E-4 3.5499502,1.4655373,-5.0154875,-3.2117524,0.0000858,0.0000865 C01 [X(C7H6N2)] -0.763467 -0.5566276 0.0000231 @ 0.000418590 -0.000057444 0.000000215 0.000498124 0.000412223 0.000004374 0.000361453 -0.000199953 -0.000002240 0.000146660 0.000021991 -0.000000428 -0.000120682 0.000329823 0.000004432 0.000215044 -0.000303767 -0.000000940 0.000180573 -0.000310068 -0.000000639 -0.000115944 0.000532256 0.000000175 -0.001063311 -0.000357555 -0.000005798 -0.000289187 0.000054802 0.000000256 -0.000114863 -0.000090337 0.000000327 -0.000211255 0.000014473 -0.000000054 0.000112700 -0.000172648 0.000000268 0.000149116 -0.000030093 0.000000289 -0.000167018 0.000156296 -0.000000235 112.0883 AuxInfo=1/0/N:7,8,4,5,9,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2/rA:15NN2C3C3C3C3C3C3C3HHHHHH/rB:s1;s1;s3;s3;s1;s4;s6s7;s2s5;s4;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000067507 EM64L-G09RevD.01 1-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C7H6N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 112.0883 0 1 AuxInfo=1/0/N:7,8,4,5,9,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2/rA:15NN2C3C3C3C3C3C3C3HHHHHH/rB:s1;s1;s3;s3;s1;s4;s6s7;s2s5;s4;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13299.inp" -scrdir="/scratch/" chk=000067507-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 000067507 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 14.0030740 14.0030740 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 2 2 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 (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| 0.001066 0.000259 0.003902 0.001427 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.823933e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 400.7780818691 102 240 102 31 31 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.0883 AuxInfo=1/0/N:7,8,4,5,9,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2/rA:15NN2C3C3C3C3C3C3C3HHHHHH/rB:s1;s1;s3;s3;s1;s4;s6s7;s2s5;s4;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;; 0.000000 1.393104 0.000000 1.426473 2.347082 0.000000 2.442992 3.661422 1.428114 0.000000 2.259360 2.337462 1.417119 2.647954 0.000000 1.382701 2.452542 2.470746 2.848690 3.592053 0.000000 2.780323 4.168340 2.440661 1.396484 3.834476 2.452608 0.000000 2.384125 3.692881 2.830455 2.461176 4.203772 1.388067 1.438520 0.000000 2.171520 1.377263 2.258621 3.682506 1.420103 3.513878 4.594888 4.526556 0.000000 3.433676 4.523109 2.177567 1.093688 2.993147 3.942251 2.178992 3.464272 4.267172 0.000000 3.319011 3.380614 2.244622 3.117058 1.086682 4.612024 4.458275 5.069715 2.253932 3.077676 0.000000 2.101325 2.645150 3.419811 3.936387 4.349345 1.090946 3.476859 2.207631 3.939196 5.029283 5.418292 0.000000 3.874305 5.262643 3.437828 2.164856 4.781337 3.433727 1.094317 2.192513 5.647979 2.520988 5.273782 4.383114 0.000000 3.372487 4.587904 3.923526 3.450557 5.292105 2.143267 2.205760 1.093075 5.541505 4.371318 6.162149 2.552005 2.530467 0.000000 3.202687 2.123645 3.324089 4.735906 2.262313 4.491445 5.683483 5.580855 1.089112 5.237819 2.757281 4.767931 6.733172 6.570981 0.000000 C7H6N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.0883 AuxInfo=1/0/N:7,8,4,5,9,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2/rA:15NN2C3C3C3C3C3C3C3HHHHHH/rB:s1;s1;s3;s3;s1;s4;s6s7;s2s5;s4;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;; 3.8743334 1.6665536 1.1652979 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 11532 LenC2= 2158 LenP2D= 8279. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 1.90D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 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= 102 102 102 102 102 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -379.179847301223 -379.168738366132 0.011108935091 -379.288728227563 -0.119989861430 -379.303042271437 -0.014314043875 -379.312803594508 -0.009761323071 -379.315240056190 -0.002436461682 -379.315380601779 -0.000140545589 -379.315389185623 -0.000008583843 -379.315391175162 -0.000001989539 -379.315378438746 0.000012736416 -379.315378463232 -0.000000024486 -379.315378505588 -0.000000042356 -379.315378532681 -0.000000027094 -379.315378538057 -0.000000005375 -379.315378538249 -0.000000000192 -379.315378538263 -0.000000000013 -379.315378538268 -0.000000000005 -379.315378538 17 3.774867565707e+02 -1.683195616705e+03 5.256153997266e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=14787436. IVT= 51184 IEndB= 51184 NGot= 939524096 MDV= 925673282 LenX= 925673282 LenY= 925662437 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= 5253 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 939523840 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=14781375. 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= 5253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 4.59D-15 2.08D-09 XBig12= 3.73D+02 1.32D+01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 4.59D-15 2.08D-09 XBig12= 7.30D+01 1.49D+00. 45 vectors produced by pass 2 Test12= 4.59D-15 2.08D-09 XBig12= 6.49D-01 1.36D-01. 45 vectors produced by pass 3 Test12= 4.59D-15 2.08D-09 XBig12= 2.83D-04 3.23D-03. 35 vectors produced by pass 4 Test12= 4.59D-15 2.08D-09 XBig12= 7.60D-08 4.00D-05. 8 vectors produced by pass 5 Test12= 4.59D-15 2.08D-09 XBig12= 2.92D-12 2.58D-07. 1 vectors produced by pass 6 Test12= 4.59D-15 2.08D-09 XBig12= 4.43D-16 2.43D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 224 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 84.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 128.840 -1.195 89.173 0.001 0.000 35.253 287.344 5.282 200.950 0.003 0.001 51.007 (Enter /mnt/data/applications/G09/g09/l716.exe) PT307.900S Thu Jun 1 21:18:23 2017 -14.09366 -14.01931 -9.95743 -9.95497 -9.92699 -9.92550 -9.92493 -9.92372 -9.90122 -0.97277 -0.81110 -0.74931 -0.71225 -0.66632 -0.59241 -0.56131 -0.55125 -0.47098 -0.44598 -0.44288 -0.41773 -0.41456 -0.39559 -0.36562 -0.34432 -0.33623 -0.30693 -0.28104 -0.23984 -0.23081 -0.18929 -0.07040 -0.04151 0.01747 0.07699 0.08458 0.09907 0.11257 0.12026 0.12951 0.14252 0.15086 0.16672 0.18147 0.19249 0.21876 0.24594 0.25367 0.25959 0.27371 0.29891 0.30868 0.32044 0.33402 0.33532 0.34715 0.35534 0.36475 0.37467 0.38303 0.39691 0.39980 0.41984 0.42892 0.43061 0.46915 0.51271 0.53898 0.57535 0.58190 0.59614 0.59932 0.63469 0.64646 0.66786 0.67692 0.78356 0.85435 0.88543 0.90376 0.90508 0.91826 0.96329 0.97680 1.01982 1.10845 1.13029 1.16468 1.23459 1.26427 1.35069 1.44475 1.48817 22.27686 22.44554 22.49735 22.53307 22.62304 22.68984 22.72851 31.43221 31.50369 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 N N C C C C C C C H H H H H H -0.239138 -0.072555 0.484513 -0.329247 -0.447075 -0.214470 -0.198392 -0.203821 -0.289091 0.245378 0.263284 0.274891 0.237812 0.230740 0.257170 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 N N C C C C C C C -0.239138 -0.072555 0.484513 -0.083868 -0.183791 0.060421 0.039421 0.026919 -0.031920 0.00000 7.61198580e-01 5.59718778e-01 2.31727666e-05 1.28840128e+02 -1.19455328e+00 8.91728476e+01 1.07334855e-03 2.85086384e-04 3.52528420e+01 -15.1648 -0.0005 0.0005 0.0006 3.4822 13.0663 211.7024 232.9034 404.7003 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 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 211.7006 232.9032 404.7002 420.2932 554.1408 567.2457 614.1103 621.4765 731.4839 745.3756 754.5324 788.5743 844.4334 862.0601 883.3190 897.7072 935.6047 971.4125 1010.2090 1048.0814 1100.0591 1136.7379 1167.5463 1204.9135 1250.7382 1271.1388 1343.1421 1373.6299 1410.8578 1452.4907 1521.9549 1533.6998 1635.0108 3150.6323 3169.1038 3180.4386 3208.5267 3220.9505 3248.7370 4.3610 4.2363 4.4041 2.7820 6.8986 3.5970 6.5002 4.1084 2.7528 1.3812 5.0656 1.3502 1.4222 6.0365 1.3519 4.7313 1.3392 1.2989 2.2637 1.4202 2.3399 1.4809 1.3062 2.5044 2.2158 2.2323 2.3445 2.4753 2.7981 3.2491 4.6947 6.4599 6.7530 1.0869 1.0926 1.0963 1.0989 1.0933 1.1040 0.1152 0.1354 0.4250 0.2895 1.2481 0.6819 1.4443 0.9349 0.8678 0.4521 1.6992 0.4947 0.5975 2.6431 0.6215 2.2465 0.6907 0.7222 1.3611 0.9192 1.6683 1.1275 1.0491 2.1422 2.0422 2.1252 2.4920 2.7518 3.2816 4.0387 6.4071 8.9528 10.6362 6.3569 6.4650 6.5336 6.6655 6.6828 6.8653 3.3586 1.3368 4.9882 17.4123 0.4592 3.9294 0.3799 0.0647 3.1358 44.0820 0.2105 128.2445 6.6110 2.5675 2.5913 2.0862 3.0911 0.3836 6.5729 7.0633 10.6998 6.2608 5.4734 18.4409 10.6663 3.3484 42.3439 6.7919 5.8293 10.5961 22.8819 3.9031 16.3609 2.6113 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