Gaussian 09 GINC-KIMIK2019 CBGUSER 000145728 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 228.12069999999989 0 1 AuxInfo=1/0/N:11,12,15,16,17,9,14,13,10,6,5,8,7,3,4,1,2/E:(1,2)(3,4)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,14.1,15.1,16.1,17.1/rA:23O1O1O1O1NN2NNC3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s1s2;s3s4;;s5s6s9;s9;s9;s5s7;s8;s11s14;s12s14;s6s13;s5;s11;s12;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22156.inp" -scrdir="/scratch/" chk=000145728.chk nprocshared=4 mem=7GB #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 000145728 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 4 5 5 5 6 6 7 8 9 9 9 11 11 12 12 13 14 14 15 16 17 7 7 8 8 10 13 18 10 17 13 14 10 11 12 15 19 16 20 17 15 16 21 22 23 1.2663 1.2663 1.2548 1.2548 1.3674 1.3664 1.0119 1.3149 1.3725 1.3966 1.42 1.4423 1.3948 1.3949 1.3948 1.0875 1.3949 1.0871 1.375 1.395 1.3949 1.0871 1.0869 1.0808 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 13 10 1 1 2 3 3 4 10 10 11 5 5 6 9 9 15 9 9 16 5 5 7 8 8 15 11 11 14 12 12 14 6 6 13 5 5 5 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 17 17 17 13 18 18 17 2 13 13 4 14 14 11 12 12 6 9 9 15 19 19 16 20 20 7 17 17 15 16 16 14 21 21 14 22 22 13 23 23 107.4681 126.7572 125.7682 104.7655 120.1795 119.9116 119.9089 122.0276 118.9877 118.9847 119.9877 120.0051 120.0071 111.7658 122.0738 126.1605 119.9934 121.1818 118.8245 120.0013 121.8445 118.1491 122.7876 104.8344 132.378 119.9887 120.0127 119.9986 120.0077 117.9751 122.0172 119.9918 117.9977 122.0103 111.1662 120.9389 127.8949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 18 18 10 10 18 18 17 17 10 10 1 1 2 2 3 3 4 4 11 11 12 12 10 10 12 12 10 10 11 11 9 9 19 19 9 9 20 20 5 5 7 7 8 8 16 16 8 8 15 15 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 10 10 10 10 13 13 13 13 10 10 17 17 13 13 13 13 14 14 14 14 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 16 16 16 16 6 9 6 9 7 17 7 17 5 9 13 23 5 17 5 17 15 16 15 16 5 6 5 6 15 19 15 19 16 20 16 20 14 21 14 21 14 22 14 22 6 23 6 23 11 21 11 21 12 22 12 22 -0.0142 -179.9895 179.0947 -0.8806 179.9787 -0.0119 0.8586 -179.132 0.0337 -179.9921 -0.0417 179.996 -179.9859 0.0018 -0.0069 179.9808 0.0005 179.9862 179.9786 -0.0357 149.972 -29.9997 -30.0747 149.9537 179.9621 -0.2264 0.0087 179.8202 -179.9526 -0.7866 0.0007 179.1667 -0.0153 179.9605 -179.8313 0.1445 -0.0035 179.8276 -179.2 0.6311 0.0334 179.9924 -179.9559 0.0031 179.9982 0.0234 0.0125 -179.9623 -179.9887 0.1871 -0.0031 -179.8272 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 123 138 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 23 23 23 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= 6555 NPrTT= 34828 LenC2= 5604 LenP2D= 19110. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 5.52D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00305 0.01421 0.01436 0.01838 0.01934 0.01978 0.01997 0.02086 0.02114 0.02155 0.02156 0.02157 0.02157 0.02159 0.02160 0.02281 0.02353 0.05327 0.09035 0.09876 0.13139 0.15240 0.16000 0.16005 0.16012 0.16048 0.21797 0.21999 0.22960 0.23490 0.24047 0.24852 0.24982 0.25000 0.25003 0.25014 0.25107 0.25161 0.29764 0.35107 0.35147 0.35164 0.35224 0.35923 0.38655 0.40518 0.42308 0.42533 0.43922 0.45313 0.45712 0.46408 0.46482 0.46563 0.47132 0.47799 0.50706 0.51574 0.59322 0.72991 0.76607 0.78714 0.81491 RFO step: Lambda=-9.54706369D-07. 1 2 3 0.00170072 0.00000237 0.00000000 0.00000271 0.00000145 0.00000145 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 D49 D50 D51 D52 2.43844 2.46747 2.43817 2.43972 2.62153 2.63073 1.93120 2.59796 2.61051 2.70117 2.80586 2.76389 2.69086 2.69036 2.65336 2.06662 2.65539 2.07073 2.65753 2.67012 2.66858 2.06523 2.06519 2.05315 1.87262 2.27123 2.13932 1.85918 2.18581 2.06476 2.03261 2.16981 2.05675 2.05663 2.06358 2.13401 2.08560 1.92214 2.18864 2.17241 2.10274 2.06652 2.11392 2.10306 2.11351 2.06661 2.10176 1.86228 2.31914 2.07892 2.07431 2.12996 2.07288 2.12461 2.08569 2.07213 2.12610 2.08496 1.90856 2.14192 2.23270 -0.00020 3.13980 3.13508 -0.00811 3.13956 0.00041 0.00369 -3.13546 -0.00009 -3.14011 0.00035 3.14095 3.13947 -0.00532 -0.00284 3.13556 0.00246 -3.13921 -3.13901 0.00251 3.13122 -0.01218 -0.01140 3.12838 3.14040 -0.00118 -0.00019 3.14141 -3.14052 -0.00056 0.00002 3.13999 0.00003 -3.14154 -3.14158 0.00004 0.00030 3.14141 -3.13971 0.00140 -0.00047 -3.14101 -3.13919 0.00346 -3.14135 0.00022 0.00032 -3.14130 3.14119 0.00007 -0.00048 3.14159 0.00022 -0.00001 0.00038 0.00037 0.00022 -0.00010 -0.00002 -0.00008 0.00012 0.00020 0.00002 0.00000 0.00002 0.00006 -0.00001 0.00001 -0.00006 0.00000 -0.00007 0.00001 0.00003 0.00000 0.00000 0.00000 -0.00002 -0.00004 0.00005 0.00000 0.00000 -0.00003 0.00002 -0.00004 0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00003 -0.00003 0.00006 0.00000 -0.00002 0.00002 0.00000 -0.00005 0.00005 0.00001 0.00005 -0.00007 -0.00004 -0.00005 0.00009 -0.00006 0.00011 -0.00005 -0.00005 0.00010 -0.00005 -0.00001 0.00002 -0.00002 0.00000 0.00002 0.00003 0.00004 0.00000 -0.00002 -0.00002 -0.00004 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00001 0.00005 0.00007 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00060 0.00016 0.00074 0.00072 0.00056 -0.00018 -0.00002 -0.00007 0.00031 0.00062 0.00009 -0.00015 -0.00003 0.00014 0.00002 0.00005 -0.00006 0.00006 0.00000 0.00005 0.00006 0.00001 0.00002 0.00000 -0.00029 -0.00027 0.00059 -0.00021 0.00024 -0.00019 -0.00005 -0.00026 0.00013 0.00013 -0.00012 0.00001 0.00011 0.00024 -0.00043 0.00020 0.00002 -0.00005 0.00003 -0.00002 -0.00037 0.00039 0.00004 0.00024 -0.00028 -0.00014 -0.00021 0.00034 -0.00025 0.00061 -0.00036 -0.00021 0.00058 -0.00037 0.00005 0.00018 -0.00021 -0.00015 0.00075 0.00217 0.00306 0.00052 -0.00028 -0.00157 -0.00237 0.00052 -0.00036 -0.00069 -0.00003 0.00100 0.00205 0.00155 0.00260 0.00018 0.00025 -0.00041 -0.00033 0.00227 0.00329 0.00223 0.00324 0.00005 0.00028 0.00010 0.00033 -0.00006 0.00024 -0.00010 0.00020 0.00002 -0.00025 -0.00022 -0.00048 0.00000 0.00008 -0.00029 -0.00021 0.00061 -0.00010 -0.00033 -0.00104 -0.00005 0.00021 -0.00013 0.00013 0.00004 -0.00004 0.00012 0.00004 -0.00007 -0.00024 0.00002 0.00002 0.00018 -0.00012 -0.00008 -0.00022 0.00010 0.00004 -0.00020 0.00018 0.00005 0.00007 -0.00004 -0.00001 -0.00013 -0.00005 -0.00024 -0.00001 0.00007 -0.00001 -0.00001 -0.00001 0.00017 -0.00029 0.00012 0.00032 -0.00020 -0.00002 0.00023 -0.00001 -0.00002 0.00004 0.00000 0.00000 0.00000 -0.00036 0.00010 0.00026 0.00003 -0.00006 0.00004 0.00002 -0.00004 0.00003 0.00016 0.00005 -0.00021 -0.00007 -0.00005 0.00012 -0.00009 0.00021 -0.00012 -0.00007 0.00022 -0.00015 -0.00019 0.00010 0.00008 0.00035 0.00032 0.00116 0.00113 0.00027 -0.00025 -0.00046 -0.00098 -0.00032 -0.00029 0.00016 0.00019 0.00070 0.00138 0.00074 0.00142 -0.00033 -0.00034 0.00006 0.00004 -0.00109 -0.00113 -0.00105 -0.00108 0.00019 0.00001 0.00014 -0.00003 -0.00009 -0.00045 -0.00005 -0.00041 -0.00013 0.00009 0.00005 0.00027 -0.00005 -0.00017 0.00030 0.00018 0.00006 0.00002 -0.00055 -0.00059 0.00001 -0.00020 0.00003 -0.00019 0.00008 0.00019 0.00007 0.00018 0.00052 -0.00008 0.00077 0.00075 0.00074 -0.00030 -0.00010 -0.00029 0.00042 0.00066 -0.00012 0.00003 0.00002 0.00021 -0.00002 0.00004 -0.00019 0.00001 -0.00024 0.00004 0.00013 0.00000 0.00001 -0.00002 -0.00013 -0.00057 0.00071 0.00011 0.00004 -0.00021 0.00018 -0.00027 0.00010 0.00017 -0.00012 0.00001 0.00011 -0.00013 -0.00033 0.00046 0.00005 -0.00011 0.00006 0.00000 -0.00041 0.00041 0.00020 0.00030 -0.00049 -0.00021 -0.00026 0.00047 -0.00034 0.00082 -0.00048 -0.00028 0.00080 -0.00052 -0.00015 0.00028 -0.00013 0.00021 0.00107 0.00333 0.00419 0.00080 -0.00052 -0.00203 -0.00335 0.00020 -0.00065 -0.00054 0.00016 0.00170 0.00343 0.00229 0.00402 -0.00015 -0.00009 -0.00035 -0.00029 0.00118 0.00216 0.00118 0.00216 0.00024 0.00029 0.00024 0.00030 -0.00015 -0.00021 -0.00015 -0.00021 -0.00011 -0.00016 -0.00017 -0.00021 -0.00005 -0.00009 0.00001 -0.00003 0.00066 -0.00008 -0.00089 -0.00163 -0.00004 0.00001 -0.00010 -0.00006 0.00012 0.00015 0.00018 0.00022 2.43896 2.46738 2.43894 2.44047 2.62227 2.63042 1.93109 2.59767 2.61093 2.70183 2.80574 2.76392 2.69088 2.69057 2.65334 2.06665 2.65520 2.07074 2.65730 2.67016 2.66871 2.06523 2.06520 2.05313 1.87249 2.27066 2.14003 1.85928 2.18585 2.06455 2.03278 2.16954 2.05685 2.05680 2.06346 2.13402 2.08570 1.92201 2.18831 2.17287 2.10279 2.06641 2.11398 2.10306 2.11310 2.06702 2.10196 1.86258 2.31865 2.07871 2.07405 2.13043 2.07254 2.12543 2.08521 2.07185 2.12690 2.08444 1.90841 2.14220 2.23257 0.00000 3.14087 3.13841 -0.00392 3.14035 -0.00012 0.00166 -3.13881 0.00011 -3.14076 -0.00019 3.14111 3.14117 -0.00189 -0.00054 3.13958 0.00230 -3.13930 -3.13936 0.00222 3.13240 -0.01002 -0.01022 3.13054 3.14063 -0.00089 0.00005 -3.14148 -3.14068 -0.00077 -0.00013 3.13978 -0.00009 3.14149 3.14143 -0.00018 0.00025 3.14132 -3.13970 0.00137 0.00019 -3.14109 -3.14008 0.00183 -3.14139 0.00022 0.00022 -3.14136 3.14130 0.00022 -0.00030 -3.14138 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000376 0.000070 0.009268 0.001701 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.225949e-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 1 2 3 4 5 5 5 6 6 7 8 9 9 9 11 11 12 12 13 14 14 15 16 17 7 7 8 8 10 13 18 10 17 13 14 10 11 12 15 19 16 20 17 15 16 21 22 23 1.2904 1.3057 1.2902 1.291 1.3873 1.3921 1.0219 1.3748 1.3814 1.4294 1.4848 1.4626 1.4239 1.4237 1.4041 1.0936 1.4052 1.0958 1.4063 1.413 1.4122 1.0929 1.0929 1.0865 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = -0.0001|-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 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 10 10 13 10 1 1 2 3 3 4 10 10 11 5 5 6 9 9 15 9 9 16 5 5 7 8 8 15 11 11 14 12 12 14 6 6 13 5 5 5 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 17 17 17 13 18 18 17 2 13 13 4 14 14 11 12 12 6 9 9 15 19 19 16 20 20 7 17 17 15 16 16 14 21 21 14 22 22 13 23 23 107.2934 130.1317 122.5739 106.5231 125.2378 118.3023 116.4599 124.3209 117.8429 117.8363 118.2343 122.2699 119.4958 110.1302 125.3999 124.4698 120.4784 118.4028 121.1189 120.4964 121.0954 118.408 120.4221 106.7009 132.8768 119.1131 118.8493 122.0376 118.7675 121.7312 119.5013 118.7242 121.8165 119.4592 109.3523 122.7233 127.9244 -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 = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 13 13 18 18 10 10 18 18 17 17 10 10 1 1 2 2 3 3 4 4 11 11 12 12 10 10 12 12 10 10 11 11 9 9 19 19 9 9 20 20 5 5 7 7 8 8 16 16 8 8 15 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 10 10 10 10 13 13 13 13 10 10 17 17 13 13 13 13 14 14 14 14 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 16 16 16 6 9 6 9 7 17 7 17 5 9 13 23 5 17 5 17 15 16 15 16 5 6 5 6 15 19 15 19 16 20 16 20 14 21 14 21 14 22 14 22 6 23 6 23 11 21 11 21 12 22 12 -0.0116 179.8971 179.6268 -0.4645 179.8833 0.0233 0.2113 -179.6487 -0.0052 -179.9149 0.02 179.9634 179.8782 -0.3048 -0.1625 179.6545 0.1407 -179.8635 -179.8519 0.144 179.4059 -0.698 -0.6531 179.2429 179.9315 -0.0677 -0.0111 -180.0103 -179.9388 -0.0318 0.0014 179.9084 0.0016 180.0029 180.0008 0.0021 0.0174 179.9894 -179.892 0.0799 -0.0271 -179.9667 -179.8624 0.198 -179.9861 0.0125 0.0181 -179.9832 179.9767 0.004 -0.0276 -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|-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 0 228.12069999999989 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93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 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 N 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 N 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 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0 228.12069999999989 AuxInfo=1/0/N:11,12,15,16,17,9,14,13,10,6,5,8,7,3,4,1,2/E:(1,2)(3,4)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,14.1,15.1,16.1,17.1/rA:23O1O1O1O1NN2NNC3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s1s2;s3s4;;s5s6s9;s9;s9;s5s7;s8;s11s14;s12s14;s6s13;s5;s11;s12;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.305255 0.000000 11.013305 10.096637 0.000000 10.802504 9.450904 2.282509 0.000000 3.605642 2.716301 7.525374 7.196886 0.000000 4.314990 4.544103 7.095903 7.472738 2.264337 0.000000 1.290364 1.305727 9.961152 9.612851 2.448756 3.684189 0.000000 10.248630 9.136253 1.290224 1.291045 6.678332 6.603267 9.126770 0.000000 5.992305 5.208251 5.026228 5.024145 2.532653 2.511021 4.942127 4.291156 0.000000 4.568655 4.076984 6.449670 6.465234 1.387254 1.374781 3.596007 5.753097 1.462588 0.000000 6.989480 6.501317 4.179791 4.803251 3.785784 2.916861 6.071044 3.780629 1.423939 2.477350 0.000000 6.631315 5.359849 4.802170 4.175206 3.027217 3.803538 5.438450 3.778463 1.423676 2.527742 2.459819 0.000000 2.336066 2.326228 8.677517 8.522781 1.392120 2.274546 1.429398 7.923270 3.656644 2.238447 4.688938 4.378787 0.000000 8.772265 7.734249 2.378815 2.379418 5.217711 5.150349 7.665887 1.484796 2.806362 4.268357 2.424365 2.424043 6.443449 0.000000 8.334216 7.662554 2.776431 3.653365 4.981490 4.320941 7.356321 2.498514 2.455053 3.773729 1.404098 2.837226 6.011202 1.412969 0.000000 8.035901 6.717650 3.649625 2.770659 4.430925 4.966619 6.842209 2.494434 2.455975 3.808259 2.838014 1.405170 5.772521 1.412154 2.471357 0.000000 2.999935 3.694225 8.429358 8.648781 2.245198 1.381425 2.599309 7.863461 3.624651 2.208756 4.263745 4.719416 1.406305 6.388629 5.663613 6.016803 0.000000 3.968826 2.441189 7.672455 7.034021 1.021945 3.261827 2.691870 6.695354 2.922229 2.190066 4.312276 2.918734 2.124680 5.302122 5.335846 4.284507 3.222092 0.000000 6.830650 6.712193 4.857608 5.784071 4.043423 2.533783 6.077309 4.675393 2.169106 2.656206 1.093607 3.441140 4.649886 3.427617 2.180513 3.931285 3.910023 4.767316 0.000000 6.218525 4.647745 5.762218 4.814588 2.744929 4.159059 4.958656 4.646688 2.199774 2.786515 3.461546 1.095783 4.134224 3.411243 3.932885 2.154140 4.793613 2.280845 4.355626 0.000000 9.163869 8.649474 2.432881 3.976949 5.943470 4.984480 8.257043 2.695852 3.456496 4.662047 2.186310 3.929691 6.873475 2.170646 1.092872 3.450567 6.361981 6.370919 2.544078 5.025170 0.000000 8.684318 7.140548 3.969506 2.422497 5.122416 5.946819 7.441861 2.688791 3.457779 4.711249 3.930434 2.188154 6.505053 2.169444 3.450380 1.092853 6.907493 4.780473 5.023871 2.502887 4.334225 0.000000 2.985336 4.302872 9.248791 9.620630 3.304450 2.170595 3.052624 8.773200 4.611756 3.248150 5.070937 5.773936 2.244175 7.315949 6.472546 7.040464 1.086480 4.248795 4.533711 5.879397 7.063024 7.959242 0.000000 1.7599394 0.1712670 0.1560795 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= 176 176 176 176 176 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 6555 NPrTT= 34828 LenC2= 5570 LenP2D= 18920. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 5.42D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 174 174 174 174 174 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -864.745854199444 -864.902677974704 -0.156823775261 -865.033236562541 -0.130558587836 -861.007490806360 4.025745756180 -864.549115615669 -3.541624809308 -865.140252781196 -0.591137165527 -864.957690657392 0.182562123803 -865.214563354941 -0.256872697548 -865.225320251299 -0.010756896358 -865.227269368665 -0.001949117366 -865.227425345628 -0.000155976963 -865.227444698259 -0.000019352631 -865.227445961464 -0.000001263205 -865.227423421347 0.000022540117 -865.227423104179 0.000000317168 -865.227423434241 -0.000000330062 -865.227423520691 -0.000000086450 -865.227423635867 -0.000000115175 -865.227423637149 -0.000000001282 -865.227423637203 -0.000000000054 -865.227423637261 -0.000000000058 -865.227423637277 -0.000000000016 -865.227423637 22 8.629270442004e+02 -4.216389633876e+03 1.391402722280e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853835. IVT= 120152 IEndB= 120152 NGot= 939524096 MDV= 800734414 LenX= 800734414 LenY= 800700849 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.92563141e-01 1.16372560e-01 -2.19764143e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.025736828 0.031569726 0.007141954 0.022944104 -0.043421289 -0.009862907 0.023998360 0.042614521 -0.014875904 0.010771791 -0.048634714 0.013785062 0.008785411 -0.025688554 -0.003899254 -0.016063901 0.037811150 0.005626260 -0.017129900 0.000209868 -0.000210522 0.005995737 -0.000755498 -0.000089555 -0.009242222 0.001301163 0.000346373 0.027732888 -0.027203075 -0.006798449 0.008160053 0.011864820 -0.002279054 0.007922171 -0.011920693 0.000363625 0.002689404 0.000253672 0.000810078 -0.025391834 0.003940518 0.000839746 0.000202511 0.017597158 -0.005079108 -0.004411148 -0.018092738 0.005339244 -0.020490045 0.037753885 0.008483620 -0.001586867 -0.008003320 -0.002992180 -0.004891043 0.002423553 0.000275595 -0.004033483 -0.002982303 0.002873098 0.007084541 -0.000580739 -0.000555446 0.007254309 -0.001759584 0.000183105 -0.004564011 0.001702472 0.000574620 0.048634714 0.016120914 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -865.250804820910 -865.250826262719 -0.000021441809 -865.250825097449 0.000001165270 -865.250826487952 -0.000001390503 -865.250826560412 -0.000000072460 -865.250826651047 -0.000000090635 -865.250826655739 -0.000000004691 -865.250826655799 -0.000000000061 -865.250826655982 -0.000000000183 -865.250826655972 0.000000000010 -865.250826655975 -0.000000000003 -865.250826656 11 8.616155713027e+02 -4.175544096481e+03 1.371965150740e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853835. IVT= 120152 IEndB= 120152 NGot= 939524096 MDV= 800734414 LenX= 800734414 LenY= 800700849 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= 16653 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 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 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 V V V V V -18.822076 -18.820524 -18.816235 -18.816036 -14.238513 -14.227005 -14.116870 -14.046221 -10.031356 -10.029176 -9.999514 -9.985114 -9.982748 -9.967246 -9.964120 -9.960675 -9.956807 -1.131422 -1.125778 -1.004326 -0.974815 -0.970730 -0.866060 -0.845702 -0.796650 -0.766001 -0.733869 -0.702167 -0.655286 -0.621487 -0.612359 -0.590111 -0.564925 -0.540344 -0.514434 -0.500465 -0.496513 -0.484899 -0.483565 -0.471401 -0.454100 -0.444006 -0.442641 -0.442070 -0.433073 -0.425238 -0.389314 -0.380251 -0.356545 -0.315059 -0.307506 -0.288601 -0.287091 -0.286448 -0.278699 -0.272295 -0.268865 -0.258409 -0.254057 -0.252760 -0.167288 -0.149916 -0.097259 -0.089446 -0.028722 -0.017044 0.005089 0.040312 0.047564 0.066697 0.078429 0.088460 0.095720 0.103624 0.114980 0.122648 0.124352 0.136641 0.146370 0.160275 0.166025 0.183023 0.192892 0.200158 0.208950 0.214830 0.237440 0.240943 0.243813 0.275446 0.277077 0.278631 0.287613 0.287963 0.306243 0.309744 0.314895 0.316962 0.335172 0.343213 0.351095 0.356070 0.358589 0.371911 0.377230 0.384273 0.395360 0.405929 0.428475 0.449410 0.451645 0.460574 0.476041 0.496861 0.501301 0.521134 0.525810 0.528028 0.531381 0.540014 0.548367 0.571806 0.585109 0.586665 0.610204 0.616637 0.638576 0.645854 0.661689 0.662686 0.671179 0.693979 0.714543 0.723865 0.738726 0.754883 0.760483 0.792244 0.824792 0.831215 0.855294 0.871908 0.875244 0.883939 0.908919 0.932418 0.937392 0.994855 1.007888 1.039077 1.068846 1.122409 1.167094 1.208022 1.235359 1.280925 1.322570 1.348570 1.361384 1.423376 1.508723 1.529552 1.555571 1.715528 1.728985 22.222119 22.363650 22.457307 22.522438 22.548012 22.570795 22.639070 22.676877 22.728237 31.302159 31.325811 31.403250 31.516494 41.432270 41.433464 41.526869 41.538555 29.116936 29.117292 29.116717 29.116814 22.046973 22.046781 22.043645 22.046467 15.954198 15.954533 15.954673 15.954426 15.953912 15.954425 15.954097 15.953950 15.954060 2.466757 2.497936 1.844714 2.773455 2.818262 2.112776 1.566919 1.881893 1.984108 1.639120 1.999030 2.063397 1.718503 1.573280 1.721451 1.823348 1.795963 2.305231 1.583964 2.214929 1.702674 1.928089 1.909067 2.098614 1.952544 1.369685 1.584745 1.636267 1.311724 1.649804 1.105642 1.406151 1.608577 1.334272 2.231002 2.030716 2.323991 1.735256 2.383826 2.327857 2.384754 2.587886 1.579709 2.365892 2.500012 2.053786 1.423700 2.063347 1.977750 1.539644 2.742798 3.305744 1.889602 1.899297 2.056482 2.127497 1.871722 1.456448 1.748272 1.687573 1.633256 2.278051 1.646417 2.072822 2.677352 1.874015 2.097431 2.040503 1.274919 1.981165 1.295628 2.101138 1.811923 1.377828 1.456080 1.724806 1.490139 1.978798 1.445324 1.439936 1.844606 1.946333 1.542264 2.182587 1.520140 2.075166 2.334435 1.830350 2.372588 2.928971 1.509725 2.803856 2.653916 1.570985 2.525753 2.849766 2.050769 2.465194 2.569208 2.034487 2.491134 2.086032 2.256297 2.510064 3.071602 2.304477 2.125493 2.138491 2.733527 2.387678 2.143114 2.633677 2.561352 2.315991 2.352936 2.303543 2.282132 2.499135 2.442003 2.665138 2.430809 2.475179 2.500680 2.458320 2.751327 2.506855 2.771221 2.538415 2.817988 2.614991 2.790810 3.075486 2.853791 2.900498 3.099488 2.632696 2.702924 2.809874 3.689596 3.758523 2.960215 3.935475 2.969601 4.166395 4.829928 4.893936 5.352333 5.357539 57.410038 57.406328 57.410919 57.406545 57.401392 57.394283 57.394468 57.399277 57.382088 80.067842 80.066804 80.072173 80.070594 105.851238 105.851452 105.839036 105.838681 8.616155713027D+02 PT1899.300S 2017-07-20T00:39:47.000+02:00 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 O O O O N N N N C C C C C C C C C H H H H H H -0.190117 -0.222774 -0.193455 -0.195402 -0.407924 -0.015458 0.057666 0.034824 0.416431 0.094990 -0.363478 -0.373200 0.305490 0.392423 -0.365994 -0.377140 -0.375610 0.361973 0.283955 0.244024 0.296984 0.295295 0.296498 0.00000 -14.22701 -14.11687 -14.04622 -10.03136 -10.02918 -9.99951 -9.98511 -9.98275 -9.96725 -9.96412 -9.96067 -9.95681 -1.13142 -1.12578 -1.00433 -0.97481 -0.97073 -0.86606 -0.84570 -0.79665 -0.76600 -0.73387 -0.70217 -0.65529 -0.62149 -0.61236 -0.59011 -0.56493 -0.54034 -0.51443 -0.50047 -0.49651 -0.48490 -0.48357 -0.47140 -0.45410 -0.44401 -0.44264 -0.44207 -0.43307 -0.42524 -0.38931 -0.38025 -0.35654 -0.31506 -0.30751 -0.28860 -0.28709 -0.28645 -0.27870 -0.27230 -0.26886 -0.25841 -0.25406 -0.25276 -0.16729 -0.14992 -0.09726 -0.08945 -0.02872 -0.01704 0.00509 0.04031 0.04756 0.06670 0.07843 0.08846 0.09572 0.10362 0.11498 0.12265 0.12435 0.13664 0.14637 0.16027 0.16602 0.18302 0.19289 0.20016 0.20895 0.21483 0.23744 0.24094 0.24381 0.27545 0.27708 0.27863 0.28761 0.28796 0.30624 0.30974 0.31490 0.31696 0.33517 0.34321 0.35110 0.35607 0.35859 0.37191 0.37723 0.38427 0.39536 0.40593 0.42848 0.44941 0.45165 0.46057 0.47604 0.49686 0.50130 0.52113 0.52581 0.52803 0.53138 0.54001 0.54837 0.57181 0.58511 0.58666 0.61020 0.61664 0.63858 0.64585 0.66169 0.66269 0.67118 0.69398 0.71454 0.72387 0.73873 0.75488 0.76048 0.79224 0.82479 0.83122 0.85529 0.87191 0.87524 0.88394 0.90892 0.93242 0.93739 0.99486 1.00789 1.03908 1.06885 1.12241 1.16709 1.20802 1.23536 1.28092 1.32257 1.34857 1.36138 1.42338 1.50872 1.52955 1.55557 1.71553 1.72899 22.22212 22.36365 22.45731 22.52244 22.54801 22.57079 22.63907 22.67688 22.72824 31.30216 31.32581 31.40325 31.51649 41.43227 41.43346 41.52687 41.53855 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 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 N 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13279 0.85879 0.99428 0.93535 0.99065 1.23843 1.04863 0.24548 0.37970 0.36681 1.13278 0.85882 0.98995 0.93790 1.35314 0.86458 1.06249 0.46146 0.19106 0.38740 1.13277 0.85881 0.99250 0.93122 1.21696 1.03125 1.03538 0.36528 0.26767 0.36657 1.13277 0.85881 0.99218 0.93102 1.31733 0.93014 1.03660 0.42070 0.21434 0.36780 1.15916 0.83105 0.83566 0.72424 0.97458 1.02481 1.12115 0.12414 0.20512 0.42742 1.15985 0.83020 0.89385 0.77632 0.95460 1.07731 0.86416 -0.01249 0.23491 0.29629 1.15961 0.83056 0.89173 0.62083 0.98162 0.96207 0.98560 0.12405 0.08325 0.30871 1.15966 0.83047 0.89499 0.64407 1.00338 0.94352 0.96232 0.17566 0.04723 0.31026 1.17435 0.81387 0.75762 0.45674 0.89642 0.93447 0.77891 -0.09088 -0.34561 0.20656 1.17438 0.81399 0.77626 0.31736 0.91209 0.82100 0.82389 -0.09761 0.14307 0.20457 1.17438 0.81400 0.75410 0.58648 0.92015 0.95166 0.73903 0.03635 0.15146 0.21259 1.17436 0.81402 0.74921 0.56794 0.92714 0.92274 0.76862 0.11023 0.06271 0.24284 1.17428 0.81417 0.76967 0.24438 0.76992 0.89973 0.91830 -0.10435 -0.01899 0.21264 1.17442 0.81399 0.77104 0.36069 0.77640 0.95527 0.83488 -0.07006 -0.22077 0.21765 1.17438 0.81401 0.75474 0.57739 0.94532 0.93272 0.73714 0.10705 0.10166 0.21129 1.17438 0.81403 0.75545 0.56782 0.92287 0.95162 0.74037 0.08866 0.14131 0.20676 1.17439 0.81414 0.77007 0.50646 0.88491 0.92794 0.78138 0.12281 0.15293 0.20038 0.47609 0.16361 0.50761 0.19944 0.51593 0.26412 0.50530 0.20103 0.50537 0.20162 0.50684 0.20146 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 O O O O N N N N C C C C C C C C C H H H H H H -0.190900 -0.239562 -0.198417 -0.201685 -0.427317 -0.075006 0.051975 0.028437 0.417540 0.110996 -0.340189 -0.339805 0.320246 0.386487 -0.355710 -0.363267 -0.335392 0.360297 0.292953 0.219942 0.293667 0.293008 0.291703 0.00000 -2.87664687e-01 6.75171796e-02 -7.25185602e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7312 0.1716 -0.0184 0.7513 -152.0919 -95.0568 -96.3198 -3.9340 0.7562 -0.1698 -37.6024 19.4327 18.1697 -3.9340 0.7562 -0.1698 -31.4240 3.4252 -4.0547 7.5810 64.8379 -8.1613 -1.2615 -3.0188 -2.5539 -1.3665 -9141.0815 -770.5315 -99.5375 -146.3531 58.8096 -27.6741 28.1716 24.3882 33.7627 -1360.3300 -1107.4752 -154.5247 25.4565 12.6360 4.8118 0 -865.2508267 4.909E-9 1.254E-4 -27.9564404,14.4477423,13.5086981,-2.9248306,0.5622359,-0.1262492 C01 [X(C9H6N4O4)] -0.2876647 0.0675172 -0.0072519 @ -0.000189944 0.000114198 -0.000006382 -0.000008883 0.000013422 0.000052553 0.000232480 0.000299417 -0.000021482 0.000155050 -0.000328816 0.000044878 -0.000312065 -0.000178913 -0.000104952 0.000119545 -0.000087895 -0.000025175 0.000026224 -0.000237280 -0.000041168 -0.000363702 0.000031639 -0.000027675 -0.000045378 -0.000006435 -0.000033672 0.000168220 0.000281437 0.000040441 0.000028996 -0.000038259 0.000003370 0.000136381 -0.000051674 -0.000014959 0.000334070 0.000136809 -0.000100071 -0.000091532 0.000043587 0.000003196 -0.000018358 0.000132257 -0.000004162 -0.000110938 -0.000114861 0.000010151 -0.000161680 -0.000040405 0.000127315 0.000047950 0.000033987 0.000077798 -0.000022934 0.000001945 0.000010249 -0.000037357 0.000026840 0.000019016 0.000056555 -0.000043504 0.000002021 0.000071575 0.000033142 0.000002474 -0.000014274 -0.000020639 -0.000013763 228.12069999999989 AuxInfo=1/0/N:11,12,15,16,17,9,14,13,10,6,5,8,7,3,4,1,2/E:(1,2)(3,4)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,14.1,15.1,16.1,17.1/rA:23O1O1O1O1NN2NNC3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s1s2;s3s4;;s5s6s9;s9;s9;s5s7;s8;s11s14;s12s14;s6s13;s5;s11;s12;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000145728 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H6N4O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 228.12069999999989 0 1 AuxInfo=1/0/N:11,12,15,16,17,9,14,13,10,6,5,8,7,3,4,1,2/E:(1,2)(3,4)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,14.1,15.1,16.1,17.1/rA:23O1O1O1O1NN2NNC3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s1s2;s3s4;;s5s6s9;s9;s9;s5s7;s8;s11s14;s12s14;s6s13;s5;s11;s12;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3310.inp" -scrdir="/scratch/" chk=000145728-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 000145728 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000350 0.000126 0.037143 0.010140 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.631078e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1076.7125531110 182 432 182 60 60 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 23 23 23 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 0 228.12069999999989 AuxInfo=1/0/N:11,12,15,16,17,9,14,13,10,6,5,8,7,3,4,1,2/E:(1,2)(3,4)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,14.1,15.1,16.1,17.1/rA:23O1O1O1O1NN2NNC3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s1s2;s3s4;;s5s6s9;s9;s9;s5s7;s8;s11s14;s12s14;s6s13;s5;s11;s12;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.305255 0.000000 11.013306 10.096637 0.000000 10.802504 9.450904 2.282510 0.000000 3.605643 2.716301 7.525374 7.196885 0.000000 4.314991 4.544103 7.095903 7.472738 2.264337 0.000000 1.290365 1.305727 9.961151 9.612850 2.448756 3.684189 0.000000 10.248630 9.136253 1.290224 1.291044 6.678332 6.603267 9.126770 0.000000 5.992306 5.208251 5.026228 5.024145 2.532653 2.511021 4.942126 4.291156 0.000000 4.568656 4.076984 6.449670 6.465234 1.387254 1.374781 3.596007 5.753097 1.462588 0.000000 6.989480 6.501317 4.179791 4.803250 3.785783 2.916862 6.071044 3.780629 1.423939 2.477350 0.000000 6.631315 5.359849 4.802171 4.175206 3.027216 3.803538 5.438449 3.778463 1.423676 2.527741 2.459819 0.000000 2.336067 2.326228 8.677516 8.522780 1.392120 2.274545 1.429398 7.923270 3.656644 2.238448 4.688938 4.378786 0.000000 8.772266 7.734249 2.378815 2.379417 5.217711 5.150350 7.665887 1.484795 2.806363 4.268357 2.424366 2.424044 6.443449 0.000000 8.334216 7.662554 2.776431 3.653365 4.981490 4.320941 7.356320 2.498514 2.455053 3.773728 1.404098 2.837226 6.011201 1.412969 0.000000 8.035901 6.717650 3.649626 2.770659 4.430925 4.966619 6.842209 2.494435 2.455975 3.808258 2.838014 1.405170 5.772521 1.412154 2.471357 0.000000 2.999935 3.694225 8.429358 8.648781 2.245197 1.381425 2.599308 7.863461 3.624652 2.208756 4.263745 4.719416 1.406304 6.388629 5.663613 6.016802 0.000000 3.968827 2.441189 7.672455 7.034021 1.021946 3.261827 2.691869 6.695354 2.922230 2.190067 4.312276 2.918734 2.124681 5.302123 5.335845 4.284506 3.222092 0.000000 6.830651 6.712193 4.857608 5.784071 4.043423 2.533783 6.077309 4.675393 2.169106 2.656206 1.093607 3.441140 4.649886 3.427617 2.180513 3.931285 3.910024 4.767316 0.000000 6.218525 4.647745 5.762218 4.814588 2.744929 4.159058 4.958656 4.646688 2.199774 2.786515 3.461545 1.095782 4.134224 3.411243 3.932884 2.154139 4.793613 2.280845 4.355626 0.000000 9.163870 8.649475 2.432881 3.976948 5.943470 4.984480 8.257043 2.695852 3.456497 4.662047 2.186310 3.929692 6.873475 2.170647 1.092872 3.450568 6.361982 6.370920 2.544078 5.025170 0.000000 8.684319 7.140549 3.969506 2.422497 5.122416 5.946819 7.441861 2.688790 3.457779 4.711249 3.930434 2.188154 6.505053 2.169443 3.450380 1.092853 6.907493 4.780473 5.023871 2.502887 4.334226 0.000000 2.985336 4.302872 9.248791 9.620630 3.304450 2.170595 3.052623 8.773201 4.611756 3.248150 5.070937 5.773935 2.244175 7.315949 6.472546 7.040464 1.086480 4.248795 4.533711 5.879396 7.063024 7.959242 0.000000 C9H6N4O4 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 0 228.12069999999989 AuxInfo=1/0/N:11,12,15,16,17,9,14,13,10,6,5,8,7,3,4,1,2/E:(1,2)(3,4)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,14.1,15.1,16.1,17.1/rA:23O1O1O1O1NN2NNC3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s1s2;s3s4;;s5s6s9;s9;s9;s5s7;s8;s11s14;s12s14;s6s13;s5;s11;s12;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.7599395 0.1712670 0.1560795 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= 6555 NPrTT= 34828 LenC2= 5570 LenP2D= 18920. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 5.42D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 174 174 174 174 174 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -864.750396323010 -864.906974976394 -0.156578653384 -865.095813947625 -0.188838971231 -861.145026427256 3.950787520369 -864.595765354059 -3.450738926802 -865.160939333179 -0.565173979120 -864.985704843436 0.175234489742 -865.238339124690 -0.252634281254 -865.248372730592 -0.010033605901 -865.250653911274 -0.002281180682 -865.250780214126 -0.000126302853 -865.250796981253 -0.000016767126 -865.250822019402 -0.000025038150 -865.250819523862 0.000002495541 -865.250822195235 -0.000002671374 -865.250822404927 -0.000000209692 -865.250822471194 -0.000000066267 -865.250822480720 -0.000000009526 -865.250822481572 -0.000000000852 -865.250822481987 -0.000000000414 -865.250822482014 -0.000000000027 -865.250822482019 -0.000000000006 -865.250822482 22 8.616156262071e+02 -4.175544203678e+03 1.371965201878e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854131. IVT= 120448 IEndB= 120448 NGot= 939524096 MDV= 800734118 LenX= 800734118 LenY= 800700553 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= 16653 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141740777. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.02D-14 1.39D-09 XBig12= 1.56D+03 3.61D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.02D-14 1.39D-09 XBig12= 7.45D+02 5.86D+00. 69 vectors produced by pass 2 Test12= 1.02D-14 1.39D-09 XBig12= 1.54D+00 1.50D-01. 69 vectors produced by pass 3 Test12= 1.02D-14 1.39D-09 XBig12= 2.17D-03 5.11D-03. 67 vectors produced by pass 4 Test12= 1.02D-14 1.39D-09 XBig12= 6.70D-07 9.47D-05. 23 vectors produced by pass 5 Test12= 1.02D-14 1.39D-09 XBig12= 1.36D-10 1.59D-06. 2 vectors produced by pass 6 Test12= 1.02D-14 1.39D-09 XBig12= 1.82D-14 2.02D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 368 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 330.419 -1.797 150.010 -0.093 0.046 52.003 705.056 -12.136 451.103 -0.495 -0.030 76.786 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1121.300S 2017-07-21T13:46:47.000+02:00 -18.82208 -18.82052 -18.81623 -18.81603 -14.23851 -14.22700 -14.11687 -14.04622 -10.03136 -10.02918 -9.99951 -9.98512 -9.98275 -9.96724 -9.96412 -9.96067 -9.95680 -1.13142 -1.12578 -1.00433 -0.97482 -0.97073 -0.86606 -0.84570 -0.79665 -0.76600 -0.73387 -0.70217 -0.65529 -0.62149 -0.61236 -0.59011 -0.56492 -0.54034 -0.51443 -0.50047 -0.49651 -0.48490 -0.48357 -0.47140 -0.45410 -0.44400 -0.44264 -0.44207 -0.43307 -0.42524 -0.38931 -0.38025 -0.35654 -0.31506 -0.30751 -0.28860 -0.28709 -0.28645 -0.27870 -0.27229 -0.26887 -0.25841 -0.25405 -0.25276 -0.16729 -0.14992 -0.09726 -0.08944 -0.02872 -0.01705 0.00509 0.04031 0.04756 0.06670 0.07843 0.08846 0.09572 0.10363 0.11498 0.12265 0.12435 0.13664 0.14637 0.16027 0.16602 0.18302 0.19287 0.20016 0.20895 0.21481 0.23745 0.24093 0.24382 0.27545 0.27708 0.27862 0.28762 0.28796 0.30625 0.30975 0.31489 0.31697 0.33517 0.34323 0.35110 0.35606 0.35860 0.37191 0.37724 0.38427 0.39536 0.40591 0.42848 0.44941 0.45163 0.46058 0.47604 0.49686 0.50130 0.52113 0.52582 0.52803 0.53138 0.54001 0.54836 0.57180 0.58511 0.58666 0.61020 0.61664 0.63857 0.64584 0.66169 0.66269 0.67118 0.69397 0.71452 0.72386 0.73871 0.75488 0.76047 0.79224 0.82479 0.83121 0.85528 0.87191 0.87525 0.88393 0.90892 0.93241 0.93738 0.99486 1.00785 1.03907 1.06886 1.12242 1.16709 1.20800 1.23537 1.28093 1.32258 1.34859 1.36139 1.42336 1.50870 1.52955 1.55556 1.71552 1.72900 22.22212 22.36365 22.45730 22.52244 22.54801 22.57079 22.63907 22.67688 22.72824 31.30216 31.32582 31.40325 31.51649 41.43227 41.43347 41.52687 41.53856 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 O O O O N N N N C C C C C C C C C H H H H H H -0.190898 -0.239563 -0.198426 -0.201690 -0.427258 -0.074997 0.051966 0.028447 0.417652 0.110897 -0.340257 -0.339795 0.320285 0.386495 -0.355688 -0.363300 -0.335442 0.360303 0.292978 0.219909 0.293635 0.293024 0.291723 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 17 O O O O N N N N C C C C C C C C C -0.190898 -0.239563 -0.198426 -0.201690 -0.066954 -0.074997 0.051966 0.028447 0.417652 0.110897 -0.047280 -0.119886 0.320285 0.386495 -0.062053 -0.070276 -0.043719 0.00000 2.87308379e-01 6.94829023e-02 3.30302678e-03 3.30419020e+02 -1.79678251e+00 1.50009905e+02 -9.27281499e-02 4.56586762e-02 5.20029503e+01 -8.0353 -5.7843 -3.0406 -0.0009 -0.0006 0.0000 29.7192 47.7069 65.7886 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 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 29.4783 47.6650 65.7843 70.8237 97.0077 143.0258 172.3801 221.2320 231.5018 250.9388 332.6354 391.9902 407.4129 443.0242 491.9279 497.6718 511.4567 554.6285 582.9821 624.5733 662.3237 688.2053 693.5544 707.7192 737.8876 737.9920 760.1900 790.1724 839.3112 877.7789 882.2916 916.5867 985.5085 987.9666 1001.3566 1012.6749 1049.2687 1092.6344 1110.4243 1141.5138 1172.8289 1183.2162 1216.7056 1243.1088 1289.3882 1298.7329 1317.3145 1349.6336 1367.7009 1392.2333 1412.0322 1427.4704 1441.5066 1487.3683 1534.1925 1591.4542 1613.4718 3138.7706 3169.7526 3185.8359 3189.8236 3255.0225 3559.7221 7.4870 9.4699 6.5048 10.7109 9.8546 6.5617 9.8170 8.5042 12.0375 6.8258 6.5919 9.1472 2.8510 8.7055 3.7395 8.1634 6.8605 5.7606 3.9908 7.1264 4.5974 7.1699 8.7004 4.9325 2.3807 2.3678 4.1889 9.3558 1.3724 1.4076 1.5367 6.7286 1.3669 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