Gaussian 09 GINC-KIMIK2078 CBGUSER 000276881 EM64L-G09RevD.01 21-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 216.10669999999988 0 1 AuxInfo=1/0/N:16,13,11,10,15,12,9,8,14,6,7,3,1,2,4,5/E:(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,14.1,15.1,16.1/rA:24OO1O1O1O1NNC3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;s4s5;s6;s8;s9;s8;s7s10;s11s12;s1s2s9;s3s6;s15;s10;s11;s13;s6;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2475.inp" -scrdir="/scratch/" chk=000276881.chk nprocshared=4 mem=3GB #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 000276881 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 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 1 1 2 3 4 5 6 6 6 7 8 8 9 9 10 10 11 11 12 13 15 16 16 16 14 24 14 15 7 7 8 15 20 12 9 11 10 14 12 17 13 18 13 19 16 21 22 23 1.3703 1.0005 1.2212 1.2082 1.2202 1.2206 1.4014 1.4381 1.0493 1.4689 1.4316 1.4212 1.4052 1.4645 1.3946 1.1035 1.3781 1.1011 1.4174 1.0988 1.4957 1.1011 1.1049 1.1011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 8 8 15 4 4 5 6 6 9 8 8 10 9 9 12 8 8 13 7 7 10 11 11 12 1 1 2 3 3 6 15 15 15 21 21 22 1 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 24 15 20 20 5 12 12 9 11 11 10 14 14 12 17 17 13 18 18 10 13 13 12 19 19 2 9 9 6 16 16 21 22 23 22 23 23 112.0739 126.7244 116.4551 116.8205 124.8961 117.5678 117.5361 119.3281 121.823 118.8489 119.6105 121.3632 119.0263 120.2313 119.7741 119.9946 120.9274 119.4295 119.6432 120.0111 119.5046 120.4843 119.8977 121.0843 119.018 118.8893 112.7234 128.3873 121.8755 125.3236 112.8009 112.7814 110.1147 112.7968 106.7363 107.3105 106.7378 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 15 15 20 20 8 8 20 20 4 4 5 5 6 6 11 11 6 6 9 9 8 8 14 14 8 8 10 10 9 9 17 17 8 8 18 18 7 7 10 10 3 3 3 6 6 6 1 1 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 14 14 8 8 8 8 15 15 15 15 12 12 12 12 9 9 9 9 11 11 11 11 10 10 10 10 14 14 14 14 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 16 16 2 9 9 11 9 11 3 16 3 16 10 13 10 13 10 14 10 14 13 18 13 18 12 17 12 17 1 2 1 2 7 13 7 13 12 19 12 19 11 19 11 19 21 22 23 21 22 23 -0.0012 179.9989 179.9957 -0.0055 -0.004 179.9948 -0.0037 179.9932 179.996 -0.0071 179.945 -0.0553 -0.0551 179.9446 -179.9998 -0.0005 0.0013 -179.9993 -179.9985 0.0022 0.0003 -179.999 -0.0012 179.9986 179.9994 -0.0008 -179.9994 0.0007 -0.0001 -180.0 179.9991 -0.0006 -0.0007 179.9997 -0.0021 179.9967 179.9973 -0.004 -179.9974 0.0038 0.0022 -179.9965 119.0263 -0.0802 -119.1986 -60.9705 179.923 60.8046 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 119 144 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= 6328 NPrTT= 33256 LenC2= 5655 LenP2D= 19166. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 3.26D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00780 0.00781 0.00823 0.00970 0.01188 0.01235 0.01422 0.01495 0.01628 0.01665 0.01673 0.01728 0.01803 0.01981 0.02067 0.02085 0.02094 0.02105 0.02191 0.07353 0.07495 0.14690 0.15997 0.16000 0.16000 0.16000 0.16006 0.16031 0.16147 0.21708 0.22442 0.23401 0.23868 0.24647 0.24992 0.25000 0.25000 0.25000 0.25003 0.25610 0.30568 0.32892 0.33183 0.33319 0.33439 0.33558 0.33567 0.33827 0.35175 0.36425 0.37724 0.39890 0.40022 0.41965 0.42944 0.43968 0.45688 0.47644 0.48512 0.50071 0.57053 0.71405 0.81226 0.95212 0.95356 0.99670 RFO step: Lambda=-3.04195632D-05 EMin= 7.79794842D-03 1 2 3 0.00296236 0.00000900 0.00000000 0.00000830 0.00000410 0.00000410 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 2.62601 1.88026 2.40110 2.38549 2.44515 2.44487 2.64527 2.66612 1.96240 2.79635 2.73672 2.70103 2.67180 2.79409 2.64863 2.06396 2.64566 2.06113 2.67424 2.06616 2.88045 2.08901 2.07660 2.08900 1.90818 2.24847 1.98284 2.05187 2.16476 2.05667 2.06176 2.07571 2.13438 2.07310 2.09294 2.11021 2.08003 2.08566 2.09919 2.09833 2.10457 2.06640 2.11222 2.07711 2.08362 2.12245 2.08765 2.11272 2.08282 2.10168 1.98492 2.19658 2.16178 2.15023 1.97118 1.93447 1.90180 1.93483 1.90584 1.88060 1.90592 -0.00002 3.14149 -3.14072 0.00056 -0.00020 3.14108 -0.00116 3.14037 3.14154 -0.00011 -3.14049 0.00133 0.00002 -3.14135 3.14157 0.00042 0.00028 -3.14087 -3.14157 -0.00029 -0.00029 3.14100 -0.00008 3.14154 3.14108 -0.00048 3.14099 -0.00069 -0.00016 3.14134 -3.14149 -0.00012 0.00007 3.14144 0.00009 3.14156 -3.14118 0.00029 3.14148 0.00001 0.00012 -3.14135 2.09661 -0.00103 -2.09899 -1.04492 3.14063 1.04266 -0.00059 -0.00023 -0.00064 -0.00061 -0.00149 -0.00151 0.00010 0.00001 0.00046 -0.00109 -0.00067 -0.00030 0.00044 -0.00027 0.00055 -0.00016 -0.00009 0.00010 0.00071 -0.00005 -0.00015 0.00000 -0.00004 0.00000 0.00016 -0.00101 0.00048 0.00053 0.00037 -0.00022 -0.00015 -0.00017 -0.00009 0.00026 -0.00008 -0.00060 0.00068 0.00031 0.00001 -0.00033 0.00000 -0.00008 0.00008 0.00054 0.00030 -0.00084 0.00034 -0.00002 -0.00032 0.00069 0.00007 -0.00075 -0.00049 0.00019 0.00029 0.00043 -0.00017 0.00042 -0.00021 -0.00029 -0.00020 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00006 -0.00006 0.00006 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00010 0.00000 0.00010 -0.00009 0.00000 0.00010 0.00051 -0.00013 -0.00008 -0.00029 -0.00025 -0.00023 -0.00056 0.00035 -0.00029 0.00108 -0.00026 -0.00018 0.00016 0.00042 0.00006 -0.00010 0.00008 0.00009 0.00015 0.00001 0.00009 0.00005 0.00008 0.00005 0.00010 -0.00168 0.00137 0.00031 0.00045 -0.00022 -0.00023 0.00049 -0.00087 0.00038 -0.00020 -0.00079 0.00100 0.00001 -0.00013 0.00012 -0.00016 0.00021 -0.00005 0.00006 -0.00007 0.00000 -0.00003 -0.00002 0.00005 0.00063 0.00015 -0.00079 -0.00103 0.00120 -0.00017 0.00021 0.00023 0.00021 -0.00032 -0.00003 -0.00032 -0.00001 0.00002 -0.00003 -0.00003 0.00002 0.00003 0.00006 0.00003 0.00000 -0.00004 -0.00015 -0.00015 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00003 0.00006 0.00002 0.00006 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00016 -0.00004 0.00008 -0.00012 0.00000 0.00012 -0.00174 -0.00028 -0.00092 -0.00070 -0.00181 -0.00184 0.00117 0.00043 0.00135 -0.00365 -0.00076 -0.00028 0.00071 -0.00096 0.00087 -0.00024 -0.00035 0.00003 0.00130 -0.00013 -0.00082 -0.00007 -0.00012 -0.00007 0.00097 -0.00102 -0.00026 0.00128 0.00110 -0.00066 -0.00042 -0.00080 0.00107 -0.00027 -0.00020 -0.00003 0.00023 0.00172 0.00021 -0.00193 0.00019 -0.00047 0.00029 0.00188 0.00115 -0.00303 0.00159 0.00013 -0.00172 0.00153 -0.00072 -0.00080 0.00027 -0.00086 0.00059 0.00256 -0.00142 0.00251 -0.00145 -0.00082 -0.00146 -0.00043 0.00036 -0.00002 0.00019 0.00023 0.00043 0.00058 0.00003 0.00033 -0.00022 -0.00640 -0.00639 0.00585 0.00586 0.00015 0.00015 -0.00005 -0.00005 -0.00019 -0.00008 0.00002 0.00012 0.00010 0.00005 0.00010 0.00005 -0.00030 0.00055 -0.00030 0.00054 -0.00012 -0.00013 -0.00007 -0.00008 -0.00004 0.00009 -0.00015 -0.00002 0.00009 -0.00003 0.00010 -0.00003 -0.00135 -0.00022 0.00094 -0.00080 0.00032 0.00149 -0.00122 -0.00041 -0.00100 -0.00099 -0.00206 -0.00207 0.00061 0.00078 0.00106 -0.00257 -0.00103 -0.00046 0.00088 -0.00054 0.00093 -0.00035 -0.00028 0.00011 0.00145 -0.00012 -0.00073 -0.00002 -0.00004 -0.00003 0.00107 -0.00270 0.00111 0.00159 0.00152 -0.00091 -0.00067 -0.00030 0.00019 0.00011 -0.00040 -0.00082 0.00122 0.00174 0.00007 -0.00181 0.00003 -0.00026 0.00024 0.00195 0.00108 -0.00303 0.00156 0.00011 -0.00167 0.00216 -0.00057 -0.00159 -0.00076 0.00033 0.00043 0.00277 -0.00119 0.00271 -0.00177 -0.00086 -0.00178 -0.00044 0.00038 -0.00005 0.00016 0.00026 0.00047 0.00064 0.00006 0.00033 -0.00026 -0.00654 -0.00654 0.00584 0.00585 0.00016 0.00015 -0.00005 -0.00006 -0.00019 -0.00008 0.00002 0.00013 0.00010 0.00005 0.00011 0.00006 -0.00027 0.00061 -0.00028 0.00060 -0.00012 -0.00012 -0.00007 -0.00008 -0.00005 0.00008 -0.00016 -0.00003 0.00009 -0.00003 0.00010 -0.00003 -0.00151 -0.00026 0.00102 -0.00092 0.00032 0.00161 2.62479 1.87985 2.40010 2.38450 2.44309 2.44279 2.64588 2.66690 1.96346 2.79377 2.73570 2.70057 2.67267 2.79356 2.64956 2.06361 2.64538 2.06124 2.67569 2.06605 2.87972 2.08899 2.07656 2.08898 1.90925 2.24577 1.98395 2.05346 2.16628 2.05576 2.06109 2.07541 2.13457 2.07320 2.09254 2.10939 2.08125 2.08740 2.09927 2.09652 2.10460 2.06613 2.11245 2.07906 2.08470 2.11943 2.08920 2.11283 2.08115 2.10385 1.98435 2.19499 2.16102 2.15056 1.97160 1.93723 1.90061 1.93754 1.90406 1.87974 1.90414 -0.00046 -3.14131 -3.14077 0.00072 0.00005 3.14155 -0.00052 3.14043 -3.14132 -0.00037 3.13615 -0.00521 0.00587 -3.13550 -3.14145 0.00057 0.00023 -3.14093 3.14143 -0.00036 -0.00027 3.14113 0.00002 -3.14159 3.14118 -0.00042 3.14072 -0.00008 -0.00044 -3.14125 3.14158 -0.00025 0.00000 3.14136 0.00004 -3.14154 -3.14135 0.00025 3.14157 -0.00002 0.00022 -3.14138 2.09510 -0.00129 -2.09797 -1.04584 3.14095 1.04427 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001508 0.000371 0.008908 0.002963 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.790406e-05 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 1 1 2 3 4 5 6 6 6 7 8 8 9 9 10 10 11 11 12 13 15 16 16 16 14 24 14 15 7 7 8 15 20 12 9 11 10 14 12 17 13 18 13 19 16 21 22 23 1.3896 0.995 1.2706 1.2623 1.2939 1.2938 1.3998 1.4109 1.0385 1.4798 1.4482 1.4293 1.4139 1.4786 1.4016 1.0922 1.4 1.0907 1.4151 1.0934 1.5243 1.1055 1.0989 1.1055 -DE/DX = -0.0006|-DE/DX = -0.0002|-DE/DX = -0.0006|-DE/DX = -0.0006|-DE/DX = -0.0015|-DE/DX = -0.0015|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = -0.0011|-DE/DX = -0.0007|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0007|-DE/DX = 0.0|-DE/DX = -0.0002|-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 14 8 8 15 4 4 5 6 6 9 8 8 10 9 9 12 8 8 13 7 7 10 11 11 12 1 1 2 3 3 6 15 15 15 21 21 22 1 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 24 15 20 20 5 12 12 9 11 11 10 14 14 12 17 17 13 18 18 10 13 13 12 19 19 2 9 9 6 16 16 21 22 23 22 23 23 109.3308 128.8278 113.6086 117.5636 124.0313 117.8384 118.1302 118.9294 122.2909 118.7797 119.9168 120.9062 119.177 119.4995 120.2748 120.2256 120.583 118.3958 121.0212 119.0096 119.3828 121.6076 119.6134 121.05 119.3366 120.4177 113.7274 125.8549 123.8607 123.1991 112.9402 110.8369 108.9653 110.8573 109.1963 107.7503 109.2012 -DE/DX = 0.0002|-DE/DX = -0.001|-DE/DX = 0.0005|-DE/DX = 0.0005|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = 0.0007|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0005|-DE/DX = 0.0003|-DE/DX = -0.0008|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0007|-DE/DX = 0.0001|-DE/DX = -0.0008|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 24 24 15 15 20 20 8 8 20 20 4 4 5 5 6 6 11 11 6 6 9 9 8 8 14 14 8 8 10 10 9 9 17 17 8 8 18 18 7 7 10 10 3 3 3 6 6 1 1 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 14 14 8 8 8 8 15 15 15 15 12 12 12 12 9 9 9 9 11 11 11 11 10 10 10 10 14 14 14 14 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 16 2 9 9 11 9 11 3 16 3 16 10 13 10 13 10 14 10 14 13 18 13 18 12 17 12 17 1 2 1 2 7 13 7 13 12 19 12 19 11 19 11 19 21 22 23 21 22 -0.0012 -180.006 -179.9501 0.0321 -0.0116 179.9706 -0.0665 179.93 -180.003 -0.0065 180.0633 0.0761 0.0013 -179.9859 -180.0011 0.0242 0.0161 -179.9586 180.0013 -0.0165 -0.0164 179.9658 -0.0045 -180.0028 179.9706 -0.0276 179.9656 -0.0396 -0.0093 -180.0144 180.006 -0.0071 0.0043 179.9911 0.0052 -180.0019 -179.9765 0.0164 179.9937 0.0006 0.0069 -179.9862 120.1269 -0.0588 -120.2632 -59.8696 179.9446 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-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 0 216.10669999999988 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13229 0.85946 0.94818 0.88308 1.20426 0.99645 1.26905 0.41355 0.21694 0.51087 1.13241 0.85927 0.96518 0.85332 1.08693 1.28685 1.04659 0.21496 0.44056 0.38907 1.13242 0.85925 0.97224 0.83611 1.32317 1.09549 1.00084 0.40975 0.20763 0.36313 1.13259 0.85894 0.98173 0.90485 1.31871 0.98488 1.04801 0.39707 0.20209 0.35575 1.13259 0.85894 0.98179 0.90429 1.24542 1.05748 1.04858 0.35562 0.24540 0.35540 1.15918 0.83107 0.82231 0.77913 0.95789 1.01602 1.13231 0.10361 0.20516 0.47390 1.15948 0.83052 0.90028 0.55678 1.03329 0.96926 0.98637 0.18805 0.05271 0.29444 1.17441 0.81387 0.76873 0.34953 0.83798 0.95780 0.76752 -0.06719 -0.11123 0.17743 1.17420 0.81391 0.74482 0.45388 0.92464 0.88198 0.85319 -0.11584 -0.05731 0.25913 1.17436 0.81390 0.75284 0.62007 0.93749 0.96305 0.71759 0.16758 0.12614 0.18889 1.17430 0.81403 0.75054 0.55493 0.94107 0.93770 0.76725 0.01261 0.10036 0.23093 1.17431 0.81395 0.76307 0.35535 0.78709 0.95604 0.86157 -0.04020 -0.30103 0.23335 1.17439 0.81395 0.75672 0.58218 0.94123 0.95204 0.72043 0.11648 0.13294 0.20742 1.17452 0.81381 0.80642 0.17357 0.84506 0.89975 0.74508 0.10163 0.11368 0.16048 1.17455 0.81409 0.79945 0.21887 0.91038 0.85364 0.72654 0.04689 0.06336 0.14644 1.17414 0.81430 0.72455 0.72517 0.87906 0.94779 0.93498 0.15488 0.24729 0.21082 0.49715 0.17590 0.49730 0.18356 0.50436 0.20739 0.46509 0.15752 0.50441 0.24254 0.50270 0.23135 0.50444 0.24258 0.46421 0.13874 -5.4349 -3.0972 0.0883 6.2561 -104.0720 -88.5521 -90.4779 0.8986 -0.1304 -0.1288 -9.7047 5.8152 3.8894 0.8986 -0.1304 -0.1288 -157.6608 -73.1476 -7.3242 25.3803 -15.6314 -1.9837 7.7163 -0.9722 -0.7379 -0.3376 -3816.2265 -1202.2146 -92.8585 -69.0344 2.8161 30.0155 7.5589 4.5945 16.9739 -1021.3009 -597.3164 -267.7275 10.0839 2.3984 8.2947 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.10669999999988 AuxInfo=1/0/N:16,13,11,10,15,12,9,8,14,6,7,3,1,2,4,5/E:(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,14.1,15.1,16.1/rA:24OO1O1O1O1NNC3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;s4s5;s6;s8;s9;s8;s7s10;s11s12;s1s2s9;s3s6;s15;s10;s11;s13;s6;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.309420 0.000000 6.548669 5.012385 0.000000 6.258600 7.247384 6.968839 0.000000 4.753028 6.346509 7.680504 2.285121 0.000000 4.265510 2.673458 2.359801 6.417241 6.413450 0.000000 5.002357 6.163394 6.670304 1.293917 1.293767 5.705673 0.000000 3.749820 2.974279 2.992158 5.039512 5.049445 1.399817 4.306282 0.000000 2.402242 2.449783 4.423345 4.808902 4.184379 2.453177 3.781606 1.448212 0.000000 2.727264 3.688795 5.395951 3.640685 2.770754 3.743948 2.483100 2.477642 1.413854 0.000000 4.876829 4.397899 2.888350 4.179406 4.813465 2.477936 3.782681 1.429322 2.476573 2.841629 0.000000 4.128683 4.875487 5.302375 2.377428 2.380921 4.225930 1.479762 2.826527 2.432086 1.401594 2.433255 0.000000 5.029941 5.174187 4.227697 2.779748 3.658847 3.748904 2.499443 2.457493 2.839587 2.458893 1.400022 1.415145 0.000000 1.389626 1.270608 5.196815 6.117272 5.087701 2.885119 4.976962 2.546205 1.478571 2.494677 3.839668 3.779433 4.318055 0.000000 5.665645 3.895608 1.262345 7.223074 7.553270 1.410852 6.701174 2.535051 3.809287 5.006421 3.049919 5.244863 4.447876 4.279272 0.000000 6.278452 4.149537 2.454394 8.694561 8.855059 2.447511 8.095013 3.811911 4.859128 6.187835 4.544600 6.620165 5.933239 4.916033 1.524268 0.000000 2.352083 3.978264 6.438892 3.975900 2.436123 4.628855 2.691936 3.471604 2.179197 1.092199 3.933728 2.167628 3.445380 2.707721 5.959248 7.036285 0.000000 5.853462 5.069555 2.143250 4.847689 5.787109 2.705102 4.670190 2.171486 3.459027 3.932225 1.090701 3.430792 2.173383 4.713022 2.728391 4.245407 5.024369 0.000000 6.085046 6.255538 4.668448 2.436001 3.982246 4.648712 2.697899 3.455318 3.932581 3.438058 2.175908 2.171226 1.093366 5.410865 5.134714 6.654848 4.331780 2.526065 0.000000 3.755217 1.794003 3.257136 7.031758 6.708587 1.038458 6.176189 2.049931 2.536010 3.944602 3.364143 4.721362 4.507344 2.384616 2.103523 2.532014 4.647644 3.722986 5.487653 0.000000 6.123453 3.940350 3.175520 9.017013 9.018023 2.737869 8.340950 4.085983 4.956605 6.315219 4.964122 6.871607 6.308769 4.818996 2.178114 1.105458 7.085057 4.786845 7.090669 2.562477 0.000000 7.359232 5.248226 2.572656 9.334387 9.695405 3.373407 8.848937 4.656003 5.824489 7.100865 5.155670 7.394208 6.554672 5.987767 2.149345 1.098888 8.001961 4.643825 7.150674 3.604784 1.796787 0.000000 6.122994 3.938873 3.176456 9.017915 9.018703 2.737223 8.341816 4.086071 4.956436 6.315427 4.964997 6.872299 6.309787 4.818314 2.178368 1.105453 7.085105 4.788150 7.092013 2.561011 1.785829 1.796837 0.000000 0.994991 2.367498 7.115610 7.246975 5.668862 4.768620 5.983983 4.492944 3.257273 3.719267 5.722844 5.120849 5.981570 1.958686 6.119421 6.513672 3.311997 6.647275 7.048500 4.076512 6.264624 7.611580 6.263871 0.000000 0.8068336 0.3284077 0.2337514 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= 169 169 170 170 170 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 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= 6328 NPrTT= 33256 LenC2= 5640 LenP2D= 19084. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 3.58D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 169 169 170 170 170 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -831.888582793116 -831.234875224623 0.653707568493 -829.627229813857 1.607645410766 -832.100650911729 -2.473421097872 -832.289322781496 -0.188671869767 -832.276073275578 0.013249505918 -832.299957650176 -0.023884374598 -832.327329637768 -0.027371987592 -832.327825578959 -0.000495941191 -832.327875173465 -0.000049594506 -832.327885580695 -0.000010407230 -832.327853507493 0.000032073202 -832.327852423018 0.000001084475 -832.327853915310 -0.000001492292 -832.327853967797 -0.000000052487 -832.327854023882 -0.000000056085 -832.327854050888 -0.000000027006 -832.327854051660 -0.000000000771 -832.327854051786 -0.000000000126 -832.327854051814 -0.000000000028 -832.327854052 20 8.296854206402e+02 -4.073486134987e+03 1.349195873118e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199842. IVT= 113638 IEndB= 113638 NGot= 402653184 MDV= 281225871 LenX= 281225871 LenY= 281194454 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.13824759e+00 -1.21852289e+00 3.47328839e-02 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 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.021409263 -0.018822585 0.000396333 -0.070460201 -0.006634438 0.000349058 0.011166259 0.075422609 -0.001831728 0.034844264 0.091739117 -0.002380464 0.052725111 -0.082455885 0.001915390 -0.013605477 -0.005018180 0.000173387 -0.069427030 -0.008989451 0.000402823 -0.011559388 -0.001868957 0.000077398 0.000953521 0.003868237 -0.000089455 0.013098437 -0.009969789 0.000209312 -0.016466775 0.013872543 -0.000281841 -0.016009343 0.004566031 -0.000074684 0.021290543 0.003318956 -0.000141875 0.044940704 0.005442045 -0.000254185 0.004754830 -0.072593246 0.001731753 -0.022391509 0.000704260 0.000043119 -0.004284444 0.006339076 -0.000137158 0.003658681 -0.008058232 0.000164639 -0.001408730 -0.003131819 0.000078331 0.008346143 0.009341563 -0.000253040 0.002460708 -0.002731869 -0.002315308 0.003894658 0.000123036 -0.000021276 0.002475360 -0.002633410 0.002435890 -0.000405584 0.008170387 -0.000196419 0.091739117 0.025240378 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -832.350312569846 -832.350997445108 -0.000684875262 -832.350794696363 0.000202748744 -832.351028436099 -0.000233739736 -832.351038585128 -0.000010149029 -832.351040350677 -0.000001765549 -832.351091691789 -0.000051341112 -832.351091570662 0.000000121127 -832.351091792010 -0.000000221348 -832.351091766202 0.000000025808 -832.351091909483 -0.000000143282 -832.351091914101 -0.000000004618 -832.351091914411 -0.000000000310 -832.351091914464 -0.000000000053 -832.351091914453 0.000000000011 -832.351091914 15 8.287263808906e+02 -4.046777734023e+03 1.336398591004e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199842. IVT= 113638 IEndB= 113638 NGot= 402653184 MDV= 281225871 LenX= 281225871 LenY= 281194454 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 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 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 V V V V V V V 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13234 0.85939 0.95284 0.89166 1.18770 0.99526 1.26870 0.40997 0.21573 0.50794 1.13250 0.85921 0.96791 0.87635 1.04508 1.28972 1.04848 0.22011 0.46072 0.40615 1.13253 0.85917 0.97548 0.86167 1.32812 1.04858 0.99848 0.43474 0.22184 0.37769 1.13277 0.85882 0.99176 0.92986 1.30128 0.94199 1.04066 0.41417 0.22230 0.37259 1.13277 0.85882 0.99177 0.92906 1.23103 1.01088 1.04250 0.37807 0.25947 0.37262 1.15915 0.83106 0.82463 0.76434 0.96280 1.03377 1.12532 0.08762 0.19477 0.46412 1.15966 0.83047 0.89370 0.64965 1.00296 0.94211 0.96279 0.17668 0.05141 0.31392 1.17443 0.81390 0.76813 0.36096 0.83612 0.95116 0.76522 -0.07551 -0.11859 0.17870 1.17424 0.81394 0.74391 0.47592 0.91912 0.87335 0.84694 -0.10769 -0.07681 0.26156 1.17437 0.81390 0.75475 0.61834 0.93482 0.96247 0.71633 0.16034 0.12534 0.18884 1.17433 0.81404 0.75216 0.56311 0.93288 0.93638 0.76150 0.03391 0.10458 0.23088 1.17434 0.81398 0.76403 0.35954 0.77614 0.95579 0.85795 -0.07461 -0.28605 0.22933 1.17441 0.81397 0.75819 0.58521 0.93478 0.95327 0.71660 0.10891 0.12462 0.20698 1.17462 0.81384 0.80448 0.22818 0.83246 0.88149 0.72951 0.09076 0.10780 0.17006 1.17461 0.81413 0.79747 0.25207 0.89779 0.84550 0.71529 0.06950 0.05566 0.16006 1.17418 0.81430 0.72530 0.72785 0.87009 0.94339 0.93070 0.15725 0.23747 0.20463 0.50111 0.16916 0.50135 0.17456 0.50515 0.20180 0.46754 0.14942 0.50348 0.24985 0.50469 0.22747 0.50349 0.24988 0.46797 0.13281 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 O O O N N C C C C C C C C C H H H H H H H H -0.421539 -0.306238 -0.238310 -0.206206 -0.206982 -0.447571 0.016667 0.345486 0.075536 -0.449508 -0.303767 0.429559 -0.376953 0.166798 0.217917 -0.785150 0.329728 0.324094 0.293052 0.383030 0.246663 0.267847 0.246628 0.399217 0.00000 -2.02178759e+00 -1.37679811e+00 3.74007196e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.1389 -3.4995 0.0951 6.2180 -108.9829 -89.0205 -91.0336 2.7734 -0.1503 -0.1545 -12.6372 7.3252 5.3121 2.7734 -0.1503 -0.1545 -153.5574 -78.1308 -7.3234 27.4015 -22.7258 -1.9668 7.5778 -2.0794 -0.7347 -0.3603 -4021.4094 -1217.1096 -93.8735 -62.0576 3.3490 52.6724 7.4908 4.9988 17.0639 -1056.3436 -618.0290 -270.8949 10.0593 1.9608 6.5993 0 -832.3510919 6.805E-9 5.482E-4 -9.3954571,5.4460743,3.9493829,2.0619378,-0.1117383,-0.1148462 C01 [X(C9H8N2O5)] -2.0217876 -1.3767981 0.0374007 @ -0.000451959 0.000394263 -0.000016033 0.000505203 0.000720595 -0.000031236 0.000163000 -0.000651432 0.000006687 -0.000804321 -0.001274047 -0.000024434 -0.000996332 0.001148871 -0.000078095 -0.000124010 -0.000365091 -0.000002562 0.000705527 0.000090420 0.000145982 0.000614207 0.000257090 -0.000018515 -0.000724080 -0.000177090 0.000001623 -0.000554323 0.000018158 -0.000004626 -0.000021802 -0.000088469 0.000005390 0.002964305 0.000003992 -0.000045577 -0.001127014 0.000144288 -0.000008523 -0.000281078 -0.000961134 0.000054969 -0.000184106 0.001006585 0.000001051 0.000866111 -0.000082142 -0.000006323 0.000040722 0.000224759 -0.000009601 -0.000123377 0.000036260 0.000002151 0.000106547 -0.000108341 0.000002341 -0.000111473 -0.000441628 0.000019586 -0.000328731 -0.000008590 0.000069221 0.000009721 -0.000040039 0.000002190 -0.000324336 -0.000006949 -0.000063115 0.000181597 0.000159673 -0.000002550 216.10669999999988 AuxInfo=1/0/N:16,13,11,10,15,12,9,8,14,6,7,3,1,2,4,5/E:(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,14.1,15.1,16.1/rA:24OO1O1O1O1NNC3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;s4s5;s6;s8;s9;s8;s7s10;s11s12;s1s2s9;s3s6;s15;s10;s11;s13;s6;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000276881 EM64L-G09RevD.01 21-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C9H8N2O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 216.10669999999988 0 1 AuxInfo=1/0/N:16,13,11,10,15,12,9,8,14,6,7,3,1,2,4,5/E:(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,14.1,15.1,16.1/rA:24OO1O1O1O1NNC3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;s4s5;s6;s8;s9;s8;s7s10;s11s12;s1s2s9;s3s6;s15;s10;s11;s13;s6;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2946.inp" -scrdir="/scratch/" chk=000276881-Freq.chk nprocshared=4 mem=3GB #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 000276881 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 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| 0.002966 0.000548 0.012865 0.004386 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.289433e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1049.3016651383 176 416 176 58 58 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 0 216.10669999999988 AuxInfo=1/0/N:16,13,11,10,15,12,9,8,14,6,7,3,1,2,4,5/E:(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,14.1,15.1,16.1/rA:24OO1O1O1O1NNC3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;s4s5;s6;s8;s9;s8;s7s10;s11s12;s1s2s9;s3s6;s15;s10;s11;s13;s6;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.309420 0.000000 6.548669 5.012385 0.000000 6.258600 7.247384 6.968839 0.000000 4.753028 6.346510 7.680503 2.285121 0.000000 4.265510 2.673459 2.359801 6.417241 6.413449 0.000000 5.002357 6.163394 6.670304 1.293917 1.293767 5.705673 0.000000 3.749820 2.974280 2.992158 5.039513 5.049445 1.399816 4.306282 0.000000 2.402242 2.449784 4.423345 4.808902 4.184380 2.453176 3.781606 1.448212 0.000000 2.727264 3.688796 5.395951 3.640684 2.770753 3.743949 2.483100 2.477642 1.413854 0.000000 4.876829 4.397900 2.888349 4.179407 4.813465 2.477935 3.782682 1.429322 2.476573 2.841629 0.000000 4.128683 4.875488 5.302374 2.377428 2.380921 4.225930 1.479762 2.826528 2.432086 1.401594 2.433255 0.000000 5.029941 5.174187 4.227697 2.779748 3.658846 3.748904 2.499442 2.457493 2.839587 2.458892 1.400023 1.415144 0.000000 1.389626 1.270609 5.196815 6.117272 5.087701 2.885119 4.976961 2.546205 1.478571 2.494677 3.839669 3.779433 4.318055 0.000000 5.665645 3.895608 1.262346 7.223074 7.553270 1.410852 6.701174 2.535051 3.809286 5.006422 3.049919 5.244863 4.447877 4.279272 0.000000 6.278452 4.149538 2.454394 8.694562 8.855060 2.447512 8.095013 3.811911 4.859128 6.187836 4.544601 6.620165 5.933240 4.916034 1.524269 0.000000 2.352083 3.978264 6.438892 3.975900 2.436123 4.628855 2.691937 3.471604 2.179197 1.092199 3.933729 2.167629 3.445379 2.707720 5.959248 7.036285 0.000000 5.853462 5.069555 2.143250 4.847689 5.787108 2.705102 4.670190 2.171486 3.459026 3.932225 1.090700 3.430791 2.173383 4.713022 2.728392 4.245408 5.024369 0.000000 6.085046 6.255538 4.668448 2.436001 3.982246 4.648712 2.697898 3.455318 3.932581 3.438058 2.175908 2.171226 1.093366 5.410865 5.134715 6.654849 4.331781 2.526065 0.000000 3.755217 1.794003 3.257135 7.031758 6.708587 1.038458 6.176188 2.049930 2.536009 3.944603 3.364142 4.721362 4.507344 2.384616 2.103523 2.532014 4.647643 3.722985 5.487653 0.000000 6.123452 3.940350 3.175520 9.017013 9.018022 2.737869 8.340949 4.085983 4.956604 6.315219 4.964121 6.871606 6.308769 4.818996 2.178113 1.105458 7.085056 4.786845 7.090669 2.562477 0.000000 7.359232 5.248226 2.572657 9.334388 9.695405 3.373408 8.848937 4.656003 5.824489 7.100866 5.155670 7.394209 6.554673 5.987768 2.149345 1.098888 8.001961 4.643825 7.150674 3.604784 1.796787 0.000000 6.122993 3.938872 3.176456 9.017915 9.018703 2.737222 8.341815 4.086071 4.956435 6.315427 4.964996 6.872299 6.309787 4.818314 2.178367 1.105453 7.085105 4.788150 7.092013 2.561011 1.785828 1.796837 0.000000 0.994991 2.367497 7.115609 7.246975 5.668862 4.768620 5.983983 4.492944 3.257273 3.719267 5.722844 5.120849 5.981569 1.958686 6.119420 6.513672 3.311997 6.647274 7.048500 4.076511 6.264623 7.611580 6.263871 0.000000 C9H8N2O5 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 0 216.10669999999988 AuxInfo=1/0/N:16,13,11,10,15,12,9,8,14,6,7,3,1,2,4,5/E:(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,14.1,15.1,16.1/rA:24OO1O1O1O1NNC3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;s4s5;s6;s8;s9;s8;s7s10;s11s12;s1s2s9;s3s6;s15;s10;s11;s13;s6;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.8068336 0.3284077 0.2337514 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= 6328 NPrTT= 33256 LenC2= 5640 LenP2D= 19084. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 3.58D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 169 169 170 170 170 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -831.881588094975 -831.903040386738 -0.021452291763 -827.705766781630 4.197273605108 -831.961886014488 -4.256119232858 -832.212661315173 -0.250775300686 -832.093766710998 0.118894604175 -832.196086147055 -0.102319436057 -832.328672483555 -0.132586336500 -832.343636963306 -0.014964479750 -832.350733015783 -0.007096052477 -832.351005478738 -0.000272462956 -832.351023160250 -0.000017681512 -832.351033575482 -0.000010415232 -832.351085406566 -0.000051831084 -832.351039099110 0.000046307456 -832.351088241451 -0.000049142341 -832.351091254152 -0.000003012701 -832.351091694346 -0.000000440194 -832.351091725587 -0.000000031241 -832.351091739663 -0.000000014076 -832.351091740312 -0.000000000649 -832.351091740472 -0.000000000159 -832.351091740476 -0.000000000005 -832.351091740494 -0.000000000018 -832.351091740 24 8.287263789104e+02 -4.046777726431e+03 1.336398590642e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200130. IVT= 113926 IEndB= 113926 NGot= 402653184 MDV= 281225583 LenX= 281225583 LenY= 281194166 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= 15576 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= 402652764 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124093514. 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= 15576 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= 9.13D-15 1.33D-09 XBig12= 8.06D+02 2.35D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 9.13D-15 1.33D-09 XBig12= 7.36D+02 8.14D+00. 72 vectors produced by pass 2 Test12= 9.13D-15 1.33D-09 XBig12= 1.20D+00 1.35D-01. 72 vectors produced by pass 3 Test12= 9.13D-15 1.33D-09 XBig12= 1.33D-03 4.78D-03. 64 vectors produced by pass 4 Test12= 9.13D-15 1.33D-09 XBig12= 3.31D-07 7.75D-05. 19 vectors produced by pass 5 Test12= 9.13D-15 1.33D-09 XBig12= 2.79D-11 7.87D-07. 2 vectors produced by pass 6 Test12= 9.13D-15 1.33D-09 XBig12= 7.32D-15 1.26D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 373 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 227.111 -1.615 160.300 0.006 0.004 55.020 472.043 -0.598 400.338 0.051 0.032 82.178 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1090S 2018-03-21T02:49:51.000+01:00 -18.84473 -18.80463 -18.80355 -18.80323 -18.77032 -14.21475 -14.06601 -10.07796 -10.03785 -10.00819 -9.98483 -9.97094 -9.95792 -9.95450 -9.94047 -9.92230 -1.11134 -1.05433 -0.98334 -0.97141 -0.95625 -0.89657 -0.82983 -0.76142 -0.73874 -0.70338 -0.65314 -0.64487 -0.60723 -0.56854 -0.54695 -0.51786 -0.49976 -0.48138 -0.47238 -0.46488 -0.45236 -0.44372 -0.44172 -0.42754 -0.42462 -0.41902 -0.40764 -0.38242 -0.37926 -0.37250 -0.36898 -0.35598 -0.34750 -0.31388 -0.30523 -0.27824 -0.27699 -0.26906 -0.26022 -0.24180 -0.23910 -0.23209 -0.14285 -0.12605 -0.07527 -0.03737 -0.02307 0.01122 0.05257 0.06432 0.08054 0.08703 0.09531 0.11472 0.12320 0.12616 0.14411 0.14751 0.15445 0.15697 0.16156 0.17029 0.18161 0.20150 0.21253 0.21656 0.22950 0.23875 0.24388 0.25369 0.25885 0.26094 0.27733 0.28056 0.29206 0.31017 0.31791 0.32786 0.32834 0.33372 0.35023 0.35849 0.36488 0.36545 0.37498 0.38802 0.39682 0.40722 0.42410 0.43855 0.46455 0.47964 0.48440 0.48889 0.50557 0.52766 0.53096 0.55786 0.55798 0.57425 0.58359 0.60339 0.60987 0.63229 0.64946 0.65011 0.67428 0.67451 0.69482 0.73008 0.73851 0.74279 0.76070 0.76220 0.78973 0.81380 0.82470 0.86356 0.87519 0.88779 0.90563 0.92295 0.94842 0.97486 0.98619 1.03448 1.04749 1.06437 1.06674 1.09547 1.12600 1.15829 1.19316 1.25728 1.25933 1.30992 1.34922 1.41427 1.45643 1.54266 1.58685 1.65823 1.69075 1.75305 22.22149 22.38274 22.45989 22.55037 22.55250 22.59349 22.63349 22.68320 22.73924 31.34042 31.48170 41.43047 41.44539 41.50651 41.51562 41.55619 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 O O O N N C C C C C C C C C H H H H H H H H -0.421538 -0.306238 -0.238314 -0.206205 -0.206982 -0.447570 0.016666 0.345494 0.075541 -0.449509 -0.303779 0.429557 -0.376951 0.166800 0.217922 -0.785146 0.329728 0.324093 0.293051 0.383030 0.246660 0.267846 0.246629 0.399217 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 15 16 O O O O O N N C C C C C C C C C -0.022320 -0.306238 -0.238314 -0.206205 -0.206982 -0.064541 0.016666 0.345494 0.075541 -0.119781 0.020314 0.429557 -0.083900 0.166800 0.217922 -0.024011 0.00000 -2.02486829e+00 1.37275681e+00 1.22852527e-03 2.27110862e+02 -1.61535918e+00 1.60299912e+02 5.63786837e-03 4.41318312e-03 5.50202300e+01 -35.3929 -4.6661 -0.0009 -0.0008 -0.0005 7.5655 10.5557 57.2102 64.8504 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 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