Gaussian 09 GINC-KIMIK2033 CBGUSER 000230679 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 208.1325999999999 0 1 AuxInfo=1/0/N:15,11,12,9,10,16,7,13,8,14,6,5,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.2,7.3,9.3,10.3,11.1,13.2,14.2,15.1/rA:26OO1N2N2NN1C3C3C3C3C3C3CC3CC2HHHHHHHHHH/rB:;;s3;;;s3;s1s7;s7;s8;s9;s10s11;s4;s2s5s13;s1;s6s13;s9;s10;s11;s12;s13;s15;s15;s15;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27420.inp" -scrdir="/scratch/" chk=000230679.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000230679 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 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 3 3 4 5 5 5 6 7 7 8 9 9 10 10 11 11 12 13 13 13 15 15 15 8 15 14 4 7 13 14 25 26 16 8 9 10 11 17 12 18 12 19 20 14 16 21 22 23 24 1.3549 1.4538 1.2123 1.2521 1.4187 1.4937 1.3911 1.0094 1.0119 1.1538 1.4176 1.4239 1.4253 1.3801 1.0932 1.3791 1.0905 1.4142 1.088 1.0919 1.5546 1.4642 1.1364 1.0944 1.0944 1.0978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 8 4 3 14 14 25 3 3 8 1 1 7 7 7 11 8 8 12 9 9 12 10 10 11 4 4 4 14 14 16 2 2 5 1 1 1 22 22 23 1 3 4 5 5 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 15 7 13 25 26 26 8 9 9 7 10 10 11 17 17 12 18 18 12 19 19 11 20 20 14 16 21 16 21 21 5 13 13 22 23 24 23 24 24 121.8868 119.9183 115.9915 121.8262 118.4837 115.6808 117.8335 123.9615 118.2036 129.8391 110.1631 119.9974 121.2893 118.3972 120.3132 120.0565 118.0538 121.8896 119.9139 120.641 119.4451 120.5393 120.1397 119.321 107.8206 116.2681 105.5177 110.4284 108.1464 108.3043 121.7802 123.1888 114.8506 110.3692 110.428 101.0949 111.6113 111.4569 111.426 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A40 A41 6 6 16 16 13 13 1 1 -1 -2 179.2068 estimate D2E/DX2|estimate D2E/DX2 178.7575 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 15 15 8 8 8 7 4 4 3 3 3 25 25 26 26 3 3 9 9 3 3 8 8 1 1 7 7 7 7 17 17 8 8 18 18 9 9 19 19 4 4 16 16 21 21 1 1 1 1 1 3 3 3 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 8 8 15 15 15 4 7 7 13 13 13 14 14 14 14 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 14 7 10 22 23 24 13 8 9 14 16 21 2 13 2 13 1 10 1 10 11 17 11 17 12 18 12 18 12 19 12 19 11 20 11 20 10 20 10 20 2 5 2 5 2 5 0.1975 179.9551 62.3919 -61.493 -179.5452 179.5536 177.5224 -2.9241 120.6232 -3.9529 -123.9869 166.5913 -18.1426 10.0936 -174.6403 -0.6837 179.5791 179.7366 -0.0007 -179.5185 0.3016 0.0335 179.8536 -179.8071 0.1869 -0.0221 179.9719 -0.0432 179.9141 -179.8599 0.0974 0.0129 -179.9725 -179.9809 0.0337 0.0196 -179.9949 -179.9382 0.0473 -129.8447 54.9641 -1.8341 -177.0254 116.5093 -58.682 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 122 156 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 26 26 26 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= 6786 NPrTT= 35346 LenC2= 6134 LenP2D= 20600. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 6.48D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00186 0.00569 0.00981 0.01368 0.01698 0.01746 0.01809 0.01870 0.01998 0.02012 0.02064 0.02115 0.02147 0.02174 0.02233 0.02414 0.03457 0.05864 0.06121 0.06964 0.08233 0.08433 0.09998 0.10675 0.11787 0.14717 0.15886 0.15983 0.15997 0.15999 0.16006 0.16030 0.16079 0.16629 0.20606 0.21997 0.22570 0.23631 0.23946 0.24570 0.24758 0.25001 0.25476 0.26010 0.27377 0.29371 0.30820 0.32846 0.33926 0.34268 0.34297 0.34447 0.34599 0.34761 0.35053 0.36219 0.38127 0.38650 0.39773 0.41503 0.43084 0.43298 0.45489 0.45653 0.46765 0.47445 0.48884 0.53382 0.69008 0.76701 0.89562 1.23720 RFO step: Lambda=-7.35214224D-07. 1 2 3 0.00231179 0.00000606 0.00000000 0.00000188 0.00000119 0.00000119 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 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 2.60785 2.79504 2.37646 2.46041 2.68647 2.83258 2.59186 1.93573 1.92612 2.25180 2.72027 2.70746 2.69792 2.63927 2.06853 2.64408 2.06682 2.69424 2.06840 2.06979 2.97930 2.79135 2.09884 2.07988 2.08052 2.07919 2.17257 2.02865 1.98173 2.06708 2.08469 2.13089 2.06100 2.14664 2.07532 2.24631 1.96446 2.07235 2.12027 2.04972 2.11303 2.11377 2.04578 2.12363 2.08281 2.10322 2.09712 2.10176 2.08585 2.09555 1.92368 2.01594 1.86061 1.93779 1.82537 1.88849 2.19398 2.11718 1.97129 1.93904 1.93904 1.81012 1.89394 1.94151 1.94005 3.11310 3.13582 0.02272 -3.13140 1.06798 -1.04230 -3.12789 3.13172 3.03485 -0.12983 2.35029 0.13678 -1.96159 3.12388 -0.05877 0.01634 3.11687 -0.02186 3.13293 -3.14133 0.01346 -3.12709 -0.00463 -0.00877 3.11369 -3.13878 0.00518 -0.00834 3.13562 -0.00144 3.13122 -3.12321 0.00945 -0.00191 -3.13612 3.13721 0.00299 0.00688 3.14106 -3.12580 0.00837 -2.96519 0.21542 -0.70874 2.47187 1.32416 -1.77841 0.00002 -0.00004 0.00016 0.00014 0.00009 0.00006 -0.00009 0.00001 0.00002 0.00008 0.00012 0.00001 -0.00002 0.00004 0.00000 0.00002 0.00002 0.00003 0.00001 0.00001 -0.00005 0.00008 -0.00007 0.00002 -0.00001 0.00000 0.00010 -0.00008 0.00016 -0.00004 -0.00001 0.00005 0.00016 -0.00015 -0.00002 0.00014 -0.00013 -0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00005 0.00003 0.00005 0.00000 -0.00004 0.00000 0.00004 -0.00003 -0.00001 0.00001 0.00002 -0.00007 0.00000 0.00002 0.00002 0.00000 -0.00002 0.00003 0.00001 0.00000 -0.00002 -0.00002 -0.00026 0.00001 0.00001 0.00002 0.00003 -0.00002 0.00011 0.00004 0.00002 -0.00004 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00005 0.00000 0.00006 -0.00003 0.00003 0.00006 -0.00002 0.00007 0.00030 0.00005 -0.00017 -0.00007 0.00000 0.00008 0.00016 0.00023 0.00007 -0.00004 0.00010 -0.00002 0.00008 0.00005 0.00008 0.00005 0.00002 0.00033 -0.00005 -0.00016 0.00003 0.00007 0.00002 0.00034 -0.00010 -0.00015 -0.00015 0.00007 0.00014 0.00018 -0.00013 -0.00004 0.00022 -0.00020 -0.00002 0.00004 -0.00005 0.00001 0.00006 -0.00004 -0.00002 -0.00003 -0.00003 0.00006 0.00000 -0.00006 0.00006 -0.00013 0.00012 0.00001 0.00004 -0.00018 0.00011 0.00017 -0.00023 0.00000 -0.00001 0.00002 -0.00023 0.00002 0.00013 0.00007 0.00075 -0.00050 -0.00076 -0.00073 -0.00006 -0.00009 -0.00005 -0.00189 0.00072 0.00111 0.00255 0.00251 0.00228 0.00285 0.00141 0.00002 -0.00142 0.00027 0.00024 -0.00011 -0.00014 -0.00027 0.00006 0.00013 0.00046 0.00000 -0.00003 0.00004 0.00000 -0.00001 0.00010 -0.00035 -0.00024 0.00008 -0.00014 0.00012 -0.00010 -0.00009 0.00013 -0.00020 0.00002 -0.00074 0.00061 -0.00065 0.00070 -0.00061 0.00075 -0.00008 -0.00006 0.00012 -0.00013 0.00011 0.00032 -0.00013 0.00003 -0.00008 -0.00010 -0.00012 -0.00005 -0.00001 -0.00002 0.00003 -0.00004 -0.00001 -0.00002 -0.00003 -0.00001 -0.00058 0.00031 -0.00003 0.00002 -0.00008 -0.00004 -0.00048 -0.00001 0.00077 -0.00006 -0.00011 0.00016 0.00006 -0.00009 0.00002 -0.00017 0.00010 0.00007 -0.00005 -0.00001 0.00005 -0.00008 0.00005 0.00002 0.00003 0.00002 -0.00005 0.00001 0.00001 -0.00002 0.00006 0.00012 0.00024 -0.00006 -0.00025 -0.00015 0.00001 0.00013 -0.00016 0.00007 0.00001 -0.00005 -0.00002 -0.00004 0.00004 -0.00159 0.00046 0.00196 0.00146 -0.00066 -0.00069 -0.00070 -0.00157 -0.00068 -0.00127 -0.00032 -0.00039 -0.00046 0.00032 -0.00019 0.00042 -0.00010 -0.00059 -0.00007 -0.00003 0.00050 0.00026 -0.00008 -0.00033 -0.00067 0.00012 0.00029 -0.00033 -0.00015 -0.00002 -0.00012 0.00034 0.00023 -0.00002 0.00028 -0.00020 0.00010 0.00019 -0.00010 0.00030 0.00000 0.00141 0.00190 0.00157 0.00206 0.00123 0.00172 -0.00001 -0.00008 0.00019 0.00018 0.00016 0.00015 -0.00021 0.00003 0.00000 0.00006 0.00010 0.00001 -0.00005 0.00008 0.00001 0.00004 0.00004 0.00006 0.00003 0.00001 -0.00025 0.00026 -0.00019 0.00005 -0.00001 -0.00001 -0.00015 -0.00011 0.00062 -0.00020 -0.00003 0.00031 0.00024 -0.00022 -0.00002 0.00005 -0.00010 0.00004 -0.00002 -0.00005 0.00007 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00005 0.00004 -0.00007 0.00025 0.00026 -0.00002 -0.00043 -0.00004 0.00018 -0.00009 -0.00016 0.00005 0.00004 -0.00029 -0.00001 0.00009 0.00011 -0.00084 -0.00004 0.00119 0.00073 -0.00072 -0.00078 -0.00076 -0.00347 0.00003 -0.00016 0.00223 0.00212 0.00182 0.00317 0.00122 0.00044 -0.00151 -0.00032 0.00017 -0.00013 0.00036 -0.00001 -0.00003 -0.00020 -0.00021 0.00012 0.00026 -0.00029 -0.00015 -0.00003 -0.00002 -0.00001 -0.00001 0.00006 0.00014 -0.00008 0.00000 0.00010 0.00002 0.00010 0.00002 0.00066 0.00251 0.00092 0.00277 0.00062 0.00247 2.60784 2.79497 2.37665 2.46059 2.68663 2.83273 2.59166 1.93576 1.92612 2.25187 2.72037 2.70747 2.69787 2.63935 2.06854 2.64412 2.06686 2.69430 2.06843 2.06980 2.97904 2.79161 2.09865 2.07994 2.08051 2.07917 2.17242 2.02854 1.98235 2.06688 2.08466 2.13120 2.06124 2.14642 2.07529 2.24636 1.96436 2.07240 2.12026 2.04966 2.11310 2.11375 2.04579 2.12363 2.08282 2.10321 2.09712 2.10177 2.08580 2.09560 1.92361 2.01619 1.86087 1.93777 1.82494 1.88845 2.19416 2.11708 1.97113 1.93910 1.93908 1.80983 1.89393 1.94160 1.94016 3.11226 3.13578 0.02392 -3.13067 1.06726 -1.04308 -3.12864 3.12825 3.03489 -0.12999 2.35252 0.13890 -1.95977 3.12706 -0.05755 0.01678 3.11536 -0.02218 3.13310 -3.14146 0.01382 -3.12711 -0.00466 -0.00897 3.11347 -3.13866 0.00544 -0.00863 3.13547 -0.00146 3.13119 -3.12322 0.00944 -0.00185 -3.13598 3.13713 0.00299 0.00698 3.14108 -3.12571 0.00839 -2.96453 0.21793 -0.70783 2.47464 1.32479 -1.77593 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000260 0.000056 0.007513 0.002311 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.167480e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 3 3 4 5 5 5 6 7 7 8 9 9 10 10 11 11 12 13 13 13 15 15 15 8 15 14 4 7 13 14 25 26 16 8 9 10 11 17 12 18 12 19 20 14 16 21 22 23 24 1.38 1.4791 1.2576 1.302 1.4216 1.4989 1.3716 1.0243 1.0193 1.1916 1.4395 1.4327 1.4277 1.3966 1.0946 1.3992 1.0937 1.4257 1.0945 1.0953 1.5766 1.4771 1.1107 1.1006 1.101 1.1003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 8 4 3 14 14 25 3 3 8 1 1 7 7 7 11 8 8 12 9 9 12 10 10 11 4 4 4 14 14 16 2 2 5 1 1 1 22 22 23 1 3 4 5 5 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 15 7 13 25 26 26 8 9 9 7 10 10 11 17 17 12 18 18 12 19 19 11 20 20 14 16 21 16 21 21 5 13 13 22 23 24 23 24 24 124.479 116.2331 113.5446 118.435 119.444 122.091 118.0866 122.9935 118.907 128.7039 112.5554 118.737 121.4827 117.4401 121.068 121.1103 117.2145 121.6751 119.3363 120.5057 120.156 120.4222 119.5101 120.0663 110.2187 115.5051 106.6054 111.027 104.5862 108.2026 125.7061 121.3053 112.9464 111.0989 111.0987 103.7123 108.5147 111.2405 111.1567 -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 = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 A40 6 16 13 1 -1 178.3673 -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 15 15 8 8 8 7 4 4 3 3 3 25 25 26 26 3 3 9 9 3 3 8 8 1 1 7 7 7 7 17 17 8 8 18 18 9 9 19 19 4 4 16 16 21 1 1 1 1 1 3 3 3 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 8 8 15 15 15 4 7 7 13 13 13 14 14 14 14 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 7 10 22 23 24 13 8 9 14 16 21 2 13 2 13 1 10 1 10 11 17 11 17 12 18 12 18 12 19 12 19 11 20 11 20 10 20 10 20 2 5 2 5 2 1.302 -179.416 61.191 -59.7196 -179.2146 179.4341 173.8843 -7.4389 134.6617 7.8371 -112.391 178.9853 -3.3671 0.936 178.5836 -1.2525 179.5037 -179.9848 0.7714 -179.1692 -0.2653 -0.5027 178.4012 -179.8388 0.2969 -0.4778 179.6579 -0.0823 179.4055 -178.9466 0.5412 -0.1092 -179.6866 179.7489 0.1716 0.3942 179.9692 -179.0954 0.4796 -169.8931 12.3425 -40.6081 141.6275 75.869 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-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 = 0.0001|-DE/DX = 0.0|-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 0 0 208.1325999999999 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0.51796 0.24616 0.51693 0.24543 0.49048 0.22543 0.51320 0.24149 0.51333 0.24490 0.51629 0.26092 0.49352 0.17847 0.49241 0.17222 -3.2061 4.2221 -3.3978 6.2968 -94.8915 -98.0991 -83.7327 12.0598 -5.6514 -3.9249 -2.6504 -5.8580 8.5084 12.0598 -5.6514 -3.9249 -64.5630 125.1136 -11.2837 -16.0996 100.4765 -5.3052 24.1842 49.8611 16.2689 8.1700 -3581.0688 -742.6831 -975.4005 387.1201 282.1638 340.6890 154.1223 109.1396 177.4643 -849.4593 -812.8795 -317.1897 26.5793 113.6025 114.6579 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.1325999999999 AuxInfo=1/0/N:15,11,12,9,10,16,7,13,8,14,6,5,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.2,7.3,9.3,10.3,11.1,13.2,14.2,15.1/rA:26OO1N2N2NN1C3C3C3C3C3C3CC3CC2HHHHHHHHHH/rB:;;s3;;;s3;s1s7;s7;s8;s9;s10s11;s4;s2s5s13;s1;s6s13;s9;s10;s11;s12;s13;s15;s15;s15;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.215028 0.000000 2.977116 4.618098 0.000000 4.270612 3.696007 1.301993 0.000000 6.543925 2.340076 3.784655 2.648804 0.000000 4.780464 3.689510 3.377372 3.566623 4.711705 0.000000 2.541839 5.867477 1.421619 2.313547 4.616467 4.710149 0.000000 1.380014 6.972749 2.453590 3.616795 5.901454 5.182678 1.439502 0.000000 3.795290 6.341852 2.508373 2.781766 4.652769 5.880571 1.432724 2.473612 0.000000 2.335415 8.241029 3.754119 4.778916 6.929600 6.609554 2.467108 1.427679 2.818531 0.000000 4.228788 7.700895 3.781782 4.176769 5.899594 7.147989 2.468466 2.858802 1.396644 2.451671 0.000000 3.646224 8.556250 4.264477 5.002032 6.932816 7.456461 2.843463 2.461756 2.436077 1.399186 1.425729 0.000000 5.133833 2.475367 2.345459 1.498935 2.460249 2.668442 3.662712 4.795807 4.277925 6.085116 5.672959 6.448094 0.000000 6.314024 1.257570 3.559422 2.523063 1.371555 3.564213 4.721911 5.912699 5.103432 7.124788 6.458541 7.357087 1.576575 0.000000 1.479073 6.403433 2.829571 4.047580 6.206013 3.501739 3.119025 2.530433 4.542045 3.752973 5.304448 4.974960 4.485321 5.691157 0.000000 4.778654 2.902372 2.664318 2.517029 3.633619 1.191603 4.080146 4.853442 5.069511 6.259609 6.409904 6.914934 1.477118 2.517666 3.760611 0.000000 4.693103 5.789603 2.720269 2.453711 3.950832 5.915389 2.167093 3.451345 1.094620 3.912739 2.174096 3.439475 3.885219 4.533646 5.218729 4.946102 0.000000 2.475673 9.091400 4.610451 5.730122 7.897796 7.152982 3.443645 2.159323 3.911985 1.093716 3.454267 2.181988 6.953849 8.025475 3.951280 6.957784 5.005969 0.000000 5.321965 8.238306 4.673038 4.847877 6.265761 8.047876 3.461093 3.953267 2.168101 3.440821 1.094550 2.190577 6.332609 6.982100 6.387318 7.224882 2.517170 4.359832 0.000000 4.495746 9.616944 5.359633 6.076445 7.919480 8.530271 3.938738 3.449033 3.428999 2.160354 2.190220 1.095286 7.533348 8.409854 5.900586 8.008221 4.349370 2.513113 2.524335 0.000000 5.781489 2.836295 2.997379 2.105207 3.004519 3.197626 4.222474 5.396293 4.688151 6.639220 6.064710 6.920225 1.110659 2.145018 5.150880 2.107226 4.174149 7.530659 6.640760 7.987339 0.000000 2.138005 6.114956 2.619135 3.741485 6.066727 3.077279 3.155558 2.877453 4.541600 4.163652 5.429862 5.267654 4.037354 5.420974 1.100628 3.298067 5.090897 4.484632 6.474961 6.235682 4.506164 0.000000 2.138258 5.598959 2.575326 3.631208 5.449001 2.973699 3.122706 2.868526 4.515938 4.164934 5.416157 5.263779 3.943031 4.940204 1.100963 3.190306 5.065844 4.496647 6.464513 6.237883 4.779188 1.786919 0.000000 2.041996 7.224479 3.927104 5.127140 7.198630 4.043779 4.156548 3.350284 5.558190 4.359437 6.200849 5.688085 5.452883 6.619968 1.100258 4.551171 6.288173 4.292818 7.294242 6.513798 6.105421 1.816420 1.815787 0.000000 5.969063 3.227779 3.234773 2.121684 1.024343 4.924141 3.832309 5.169385 3.693294 6.093357 4.905784 5.989926 2.535486 2.066012 5.840224 3.813298 2.959040 7.100213 5.243178 6.956361 3.084122 5.728627 5.181803 6.883889 0.000000 7.433562 2.610013 4.761088 3.656067 1.019259 5.505392 5.520476 6.782123 5.456643 7.749136 6.618785 7.683451 3.414465 2.072307 7.104681 4.491023 4.717320 8.713337 6.889363 8.625245 3.899264 7.024259 6.284715 8.068440 1.788163 0.000000 0.9080304 0.3156926 0.2427635 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= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 6786 NPrTT= 35346 LenC2= 6122 LenP2D= 20525. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 6.78D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 26 MxSgA2= 26. 1 Closed 1 0 1 -755.181322461008 -754.559943556746 0.621378904262 -755.042590730554 -0.482647173808 -755.315701937383 -0.273111206829 -755.438590503829 -0.122888566446 -755.460155632496 -0.021565128667 -755.463555567237 -0.003399934741 -755.463780563423 -0.000224996186 -755.463871169516 -0.000090606094 -755.463889137757 -0.000017968241 -755.463891999479 -0.000002861722 -755.463950398950 -0.000058399470 -755.463949423244 0.000000975706 -755.463950709926 -0.000001286682 -755.463950695821 0.000000014105 -755.463950731004 -0.000000035183 -755.463950736918 -0.000000005914 -755.463950737352 -0.000000000434 -755.463950737389 -0.000000000037 -755.463950737418 -0.000000000029 -755.463950737 20 7.527172755011e+02 -3.801157569491e+03 1.274225243987e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 939524096 MDV= 806715940 LenX= 806715940 LenY= 806683099 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.26137720e+00 1.66111468e+00 -1.33677808e+00 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 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.000846455 -0.005781793 0.006154082 0.030603222 -0.061231861 0.006176430 -0.025019900 -0.024761812 0.035964637 0.021563238 0.031388278 -0.038702726 -0.007486483 0.000750218 0.006681730 0.011971625 -0.047194109 0.070505364 0.008304540 0.002978503 -0.006190184 -0.018844447 0.001572441 0.000974472 0.012461686 0.002582666 -0.004928138 0.001982236 -0.002049089 0.002213291 -0.006945987 0.005974947 -0.005918358 -0.012157678 0.006096357 -0.005527263 0.004862751 0.016114088 0.003300410 -0.016077681 0.053448732 -0.017359225 -0.002501149 -0.009815439 0.012305197 -0.011861364 0.042877641 -0.063538358 0.002388844 -0.000298483 0.000238886 0.000264065 -0.001494199 0.001626658 -0.000918916 0.003214466 -0.003374642 -0.002601213 0.000069631 0.000290684 -0.006861733 -0.013309555 -0.003886762 0.005530899 -0.000177442 -0.000220547 0.005408008 -0.000539675 -0.000953818 0.006045346 -0.003286641 0.002847034 -0.007234349 0.009286318 0.005485287 0.006277984 -0.006414190 -0.004164141 0.070505364 0.019405228 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -755.482586354120 -755.482631913192 -0.000045559072 -755.482631743716 0.000000169476 -755.482632106178 -0.000000362462 -755.482632294136 -0.000000187958 -755.482632322865 -0.000000028729 -755.482632325279 -0.000000002414 -755.482632325667 -0.000000000388 -755.482632325704 -0.000000000037 -755.482632325730 -0.000000000025 -755.482632326 10 7.519253225917e+02 -3.780425481671e+03 1.264296290162e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 939524096 MDV= 806715940 LenX= 806715940 LenY= 806683099 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= 16290 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 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 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H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13230 0.85940 0.94379 0.89384 1.12996 1.16072 1.14556 0.30625 0.34973 0.33691 1.13254 0.85915 0.97843 0.84925 1.03461 1.03745 1.30015 0.23757 0.34499 0.44620 1.15993 0.82997 0.90190 0.83904 0.93149 0.90673 1.01200 0.04212 0.25081 0.19546 1.15996 0.83009 0.89471 0.88326 0.88334 0.93404 1.01267 0.01520 0.27063 0.25759 1.15914 0.83128 0.82977 0.72271 1.02981 1.13892 0.97208 0.26071 0.47424 0.18664 1.16045 0.82959 0.95420 0.76254 0.81680 0.93031 0.95583 0.22143 0.19738 0.18868 1.17432 0.81405 0.76110 0.35104 0.83036 0.88178 0.88854 0.00430 0.14767 0.10811 1.17450 0.81392 0.78041 0.32626 0.95582 0.77841 0.78005 -0.04148 0.10274 0.08403 1.17438 0.81407 0.75578 0.53662 0.94570 0.82773 0.83792 0.04628 0.16603 0.16316 1.17436 0.81410 0.75340 0.54285 0.90369 0.84961 0.87134 0.10004 0.16376 0.15505 1.17439 0.81416 0.75282 0.53546 0.90915 0.84546 0.85956 -0.02392 0.19176 0.17303 1.17445 0.81414 0.76047 0.52983 0.94553 0.81383 0.83436 0.12792 0.11977 0.08203 1.17434 0.81395 0.74130 0.61943 0.83889 0.91705 0.87245 0.02648 0.16381 0.10396 1.17458 0.81422 0.79437 0.21992 0.84534 0.75947 0.86418 0.06857 0.14234 0.10288 1.17439 0.81422 0.75646 0.68323 0.73946 0.93666 0.94430 0.06882 0.18648 0.18818 1.17463 0.81381 0.78729 0.31838 0.78850 0.84873 0.86875 0.20424 0.14886 0.14234 0.51096 0.23130 0.51005 0.22742 0.51450 0.25039 0.51464 0.24755 0.49926 0.20440 0.51025 0.24378 0.50980 0.24246 0.51345 0.26074 0.47651 0.16856 0.48629 0.17413 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 25 26 O O N N N N C C C C C C C C C C H H H H H H H H H H -0.258446 -0.220334 -0.069455 -0.141501 -0.605294 -0.017220 0.038719 0.245341 -0.267679 -0.328184 -0.231881 -0.202318 -0.271665 0.214121 -0.492194 -0.095541 0.257741 0.262525 0.235111 0.237804 0.296334 0.245971 0.247733 0.225809 0.354926 0.339579 0.00000 -1.95081767e+00 1.33061870e+00 -1.16039780e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.9585 3.3821 -2.9494 6.6876 -105.3772 -95.9688 -82.8327 9.9471 -1.1518 -1.8683 -10.6509 -1.2426 11.8936 9.9471 -1.1518 -1.8683 -142.8260 110.4771 0.4496 -11.8046 100.6666 16.8985 15.4946 39.2224 13.6459 14.1978 -4030.1249 -704.0853 -978.8899 413.7708 420.1258 306.2455 202.0731 153.6331 212.5748 -833.1497 -866.5025 -309.9046 36.2476 97.8404 99.8087 0 -755.4826323 6.548E-9 6.249E-5 -7.9187201,-0.9238451,8.8425651,7.3954153,-0.8563623,-1.3890371 C01 [X(C10H10N4O2)] -1.9508177 1.3306187 -1.1603978 @ -0.000027103 -0.000084541 -0.000011617 0.000179173 0.000018017 0.000030477 -0.000025205 -0.000100735 -0.000036121 0.000041107 -0.000088999 -0.000137207 0.000007520 -0.000042437 0.000036141 0.000009005 -0.000050430 0.000064607 -0.000040400 0.000069853 0.000051135 -0.000035396 0.000057539 0.000063460 0.000065833 0.000013318 -0.000010334 0.000031890 -0.000046447 0.000023585 -0.000021776 0.000009077 -0.000015013 -0.000019311 0.000005212 -0.000000431 0.000086738 0.000249878 0.000017928 -0.000293655 -0.000037881 -0.000070697 -0.000001103 -0.000006746 -0.000002845 0.000030365 -0.000006998 -0.000014253 0.000008636 -0.000002428 0.000002075 -0.000012861 -0.000008983 0.000011231 -0.000003180 0.000010613 -0.000008587 -0.000007752 -0.000005717 0.000006041 -0.000001055 -0.000069119 -0.000041902 0.000013878 0.000015532 -0.000004027 -0.000003084 0.000000685 0.000008735 -0.000043682 0.000010316 -0.000001472 0.000026628 0.000088421 0.000041382 0.000034791 0.000003002 -0.000002291 208.1325999999999 AuxInfo=1/0/N:15,11,12,9,10,16,7,13,8,14,6,5,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.2,7.3,9.3,10.3,11.1,13.2,14.2,15.1/rA:26OO1N2N2NN1C3C3C3C3C3C3CC3CC2HHHHHHHHHH/rB:;;s3;;;s3;s1s7;s7;s8;s9;s10s11;s4;s2s5s13;s1;s6s13;s9;s10;s11;s12;s13;s15;s15;s15;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000230679 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H10N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 208.1325999999999 0 1 AuxInfo=1/0/N:15,11,12,9,10,16,7,13,8,14,6,5,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.2,7.3,9.3,10.3,11.1,13.2,14.2,15.1/rA:26OO1N2N2NN1C3C3C3C3C3C3CC3CC2HHHHHHHHHH/rB:;;s3;;;s3;s1s7;s7;s8;s9;s10s11;s4;s2s5s13;s1;s6s13;s9;s10;s11;s12;s13;s15;s15;s15;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28109.inp" -scrdir="/scratch/" chk=000230679-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 000230679 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 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000278 0.000064 0.026589 0.008687 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.566811e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1008.7212023987 180 424 180 57 57 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 26 26 26 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 0 0 208.1325999999999 AuxInfo=1/0/N:15,11,12,9,10,16,7,13,8,14,6,5,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.2,7.3,9.3,10.3,11.1,13.2,14.2,15.1/rA:26OO1N2N2NN1C3C3C3C3C3C3CC3CC2HHHHHHHHHH/rB:;;s3;;;s3;s1s7;s7;s8;s9;s10s11;s4;s2s5s13;s1;s6s13;s9;s10;s11;s12;s13;s15;s15;s15;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.215028 0.000000 2.977116 4.618098 0.000000 4.270613 3.696007 1.301993 0.000000 6.543925 2.340076 3.784655 2.648803 0.000000 4.780464 3.689510 3.377372 3.566624 4.711706 0.000000 2.541839 5.867477 1.421619 2.313547 4.616467 4.710150 0.000000 1.380014 6.972749 2.453591 3.616795 5.901454 5.182679 1.439503 0.000000 3.795291 6.341852 2.508373 2.781765 4.652769 5.880572 1.432724 2.473612 0.000000 2.335415 8.241028 3.754119 4.778916 6.929601 6.609555 2.467108 1.427678 2.818531 0.000000 4.228789 7.700896 3.781783 4.176770 5.899594 7.147991 2.468466 2.858803 1.396645 2.451671 0.000000 3.646225 8.556250 4.264477 5.002032 6.932816 7.456461 2.843463 2.461756 2.436077 1.399186 1.425729 0.000000 5.133832 2.475367 2.345458 1.498935 2.460250 2.668442 3.662712 4.795807 4.277925 6.085115 5.672960 6.448094 0.000000 6.314024 1.257571 3.559422 2.523063 1.371554 3.564213 4.721910 5.912699 5.103432 7.124788 6.458541 7.357087 1.576576 0.000000 1.479072 6.403433 2.829571 4.047580 6.206014 3.501740 3.119025 2.530433 4.542046 3.752973 5.304448 4.974960 4.485321 5.691157 0.000000 4.778655 2.902371 2.664318 2.517029 3.633619 1.191603 4.080146 4.853442 5.069511 6.259609 6.409905 6.914934 1.477117 2.517666 3.760612 0.000000 4.693103 5.789603 2.720269 2.453710 3.950832 5.915389 2.167093 3.451345 1.094620 3.912739 2.174096 3.439476 3.885219 4.533646 5.218729 4.946102 0.000000 2.475674 9.091399 4.610451 5.730122 7.897796 7.152983 3.443645 2.159323 3.911985 1.093715 3.454267 2.181988 6.953848 8.025474 3.951279 6.957784 5.005969 0.000000 5.321965 8.238306 4.673038 4.847877 6.265761 8.047877 3.461093 3.953267 2.168101 3.440822 1.094549 2.190576 6.332609 6.982100 6.387318 7.224882 2.517170 4.359832 0.000000 4.495747 9.616945 5.359633 6.076446 7.919481 8.530272 3.938738 3.449034 3.429000 2.160355 2.190220 1.095287 7.533348 8.409854 5.900586 8.008221 4.349371 2.513113 2.524336 0.000000 5.781488 2.836294 2.997378 2.105207 3.004518 3.197626 4.222473 5.396293 4.688151 6.639220 6.064710 6.920225 1.110659 2.145019 5.150880 2.107225 4.174148 7.530659 6.640760 7.987339 0.000000 2.138005 6.114955 2.619135 3.741486 6.066727 3.077279 3.155559 2.877453 4.541600 4.163652 5.429862 5.267654 4.037353 5.420974 1.100628 3.298067 5.090897 4.484633 6.474961 6.235683 4.506164 0.000000 2.138258 5.598958 2.575326 3.631209 5.449001 2.973699 3.122706 2.868527 4.515938 4.164935 5.416158 5.263779 3.943031 4.940204 1.100964 3.190306 5.065844 4.496648 6.464513 6.237884 4.779187 1.786919 0.000000 2.041995 7.224479 3.927104 5.127141 7.198630 4.043779 4.156548 3.350284 5.558191 4.359437 6.200850 5.688085 5.452882 6.619968 1.100258 4.551172 6.288172 4.292818 7.294242 6.513798 6.105421 1.816420 1.815787 0.000000 5.969064 3.227780 3.234774 2.121684 1.024344 4.924142 3.832309 5.169385 3.693294 6.093357 4.905784 5.989926 2.535487 2.066012 5.840224 3.813298 2.959040 7.100213 5.243178 6.956361 3.084122 5.728627 5.181803 6.883889 0.000000 7.433562 2.610013 4.761088 3.656066 1.019259 5.505392 5.520475 6.782123 5.456642 7.749135 6.618785 7.683451 3.414465 2.072307 7.104680 4.491022 4.717319 8.713336 6.889362 8.625245 3.899264 7.024258 6.284715 8.068439 1.788162 0.000000 C10H10N4O2 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 0 0 208.1325999999999 AuxInfo=1/0/N:15,11,12,9,10,16,7,13,8,14,6,5,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.2,7.3,9.3,10.3,11.1,13.2,14.2,15.1/rA:26OO1N2N2NN1C3C3C3C3C3C3CC3CC2HHHHHHHHHH/rB:;;s3;;;s3;s1s7;s7;s8;s9;s10s11;s4;s2s5s13;s1;s6s13;s9;s10;s11;s12;s13;s15;s15;s15;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9080302 0.3156926 0.2427635 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= 6786 NPrTT= 35346 LenC2= 6122 LenP2D= 20525. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 6.78D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 26 MxSgA2= 26. 1 Closed 1 0 1 -755.201913250824 -754.465790496534 0.736122754290 -754.982453410585 -0.516662914051 -755.236623155879 -0.254169745294 -755.457309545128 -0.220686389249 -755.474992038747 -0.017682493619 -755.480821001486 -0.005828962739 -755.482198288144 -0.001377286658 -755.482489538879 -0.000291250735 -755.482551040758 -0.000061501879 -755.482563141099 -0.000012100341 -755.482565328174 -0.000002187076 -755.482622990936 -0.000057662762 -755.482622788852 0.000000202084 -755.482623124269 -0.000000335417 -755.482623148086 -0.000000023816 -755.482623193301 -0.000000045216 -755.482623195526 -0.000000002225 -755.482623195756 -0.000000000230 -755.482623195785 -0.000000000029 -755.482623195802 -0.000000000018 -755.482623196 21 7.519254192603e+02 -3.780425570502e+03 1.264296325647e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773233. IVT= 118258 IEndB= 118258 NGot= 939524096 MDV= 806715644 LenX= 806715644 LenY= 806682803 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= 16290 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135662812. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 8.66D-15 1.23D-09 XBig12= 9.02D+02 1.96D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.66D-15 1.23D-09 XBig12= 2.85D+02 3.57D+00. 78 vectors produced by pass 2 Test12= 8.66D-15 1.23D-09 XBig12= 1.67D+00 1.88D-01. 78 vectors produced by pass 3 Test12= 8.66D-15 1.23D-09 XBig12= 1.80D-03 6.18D-03. 64 vectors produced by pass 4 Test12= 8.66D-15 1.23D-09 XBig12= 3.77D-07 6.39D-05. 15 vectors produced by pass 5 Test12= 8.66D-15 1.23D-09 XBig12= 3.75D-11 7.74D-07. 2 vectors produced by pass 6 Test12= 8.66D-15 1.23D-09 XBig12= 4.07D-15 7.06D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 393 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 236.808 -9.208 164.643 -7.699 -4.294 71.857 492.065 6.474 356.297 -36.439 -27.307 119.119 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1320.100S Thu Jan 4 04:04:22 2018 -18.81480 -18.75642 -14.07081 -14.06849 -14.03887 -14.02337 -10.03133 -9.99934 -9.99355 -9.96289 -9.95794 -9.94756 -9.93488 -9.93141 -9.92749 -9.92638 -0.99017 -0.97585 -0.96622 -0.85224 -0.84383 -0.80594 -0.76625 -0.70967 -0.70219 -0.65353 -0.61714 -0.57494 -0.56950 -0.54577 -0.52133 -0.50053 -0.48111 -0.46917 -0.44807 -0.44448 -0.43547 -0.42007 -0.40369 -0.38868 -0.38386 -0.37598 -0.36831 -0.36143 -0.34801 -0.34186 -0.33514 -0.30977 -0.30402 -0.29971 -0.29822 -0.29246 -0.25256 -0.24733 -0.22769 -0.21568 -0.20994 -0.13020 -0.05353 -0.04369 -0.03549 -0.03283 -0.01730 0.03140 0.05795 0.07043 0.08520 0.09807 0.10166 0.10620 0.11452 0.12006 0.13823 0.14742 0.15498 0.16189 0.16745 0.17450 0.17756 0.19017 0.19896 0.21642 0.22216 0.22518 0.23680 0.24496 0.25833 0.26266 0.26433 0.27916 0.28609 0.29078 0.30014 0.31055 0.32878 0.33473 0.33994 0.34532 0.35346 0.36099 0.37002 0.38339 0.38648 0.39017 0.39524 0.40506 0.41105 0.41606 0.41963 0.43737 0.43776 0.46720 0.47802 0.48088 0.48626 0.49542 0.50358 0.50985 0.55992 0.57640 0.58923 0.59709 0.60008 0.61580 0.62093 0.64604 0.65647 0.67230 0.70252 0.71488 0.75572 0.77650 0.79972 0.80570 0.81203 0.81389 0.82064 0.86276 0.88554 0.88666 0.91032 0.95104 0.96450 0.97491 0.98622 1.00606 1.01890 1.06323 1.08069 1.10506 1.11317 1.12923 1.13265 1.17701 1.19919 1.24935 1.30580 1.32212 1.33763 1.44968 1.47196 1.53599 1.65877 1.75767 22.24032 22.35696 22.50261 22.50872 22.52848 22.55782 22.60897 22.62728 22.64177 22.74433 31.39899 31.44632 31.49048 31.55413 41.52999 41.53373 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 25 26 O O N N N N C C C C C C C C C C H H H H H H H H H H -0.258466 -0.220353 -0.069473 -0.141614 -0.605343 -0.017193 0.038745 0.245368 -0.267604 -0.328209 -0.231917 -0.202314 -0.271406 0.214126 -0.492206 -0.095611 0.257732 0.262525 0.235126 0.237788 0.296272 0.245975 0.247725 0.225813 0.354930 0.339585 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 N N N N C C C C C C C C C C -0.258466 -0.220353 -0.069473 -0.141614 0.089172 -0.017193 0.038745 0.245368 -0.009872 -0.065684 0.003209 0.035474 0.024865 0.214126 0.227307 -0.095611 0.00000 1.81755101e+00 -1.89912644e+00 1.11466501e-01 2.36808439e+02 -9.20849078e+00 1.64643165e+02 -7.69875812e+00 -4.29430395e+00 7.18567120e+01 -6.4931 -4.1628 -0.0007 -0.0001 0.0004 4.6810 20.0197 45.3827 54.9734 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.9050 45.3800 54.9546 76.8818 86.3892 130.4881 139.7650 179.2346 185.2036 236.4647 249.9835 271.7295 289.6252 327.2684 359.0052 404.5431 438.1600 473.7856 489.4222 498.2012 531.0143 553.4335 586.7308 606.8525 659.2318 679.2786 699.4224 731.7202 770.8302 780.9230 838.0251 856.7699 870.6295 927.6856 963.7570 968.4086 988.6537 1014.8863 1031.7551 1082.6463 1100.1877 1101.4836 1150.1638 1163.9235 1183.4741 1200.0960 1228.0438 1242.1565 1273.2028 1319.4812 1399.5032 1399.8223 1420.6796 1439.3826 1444.4350 1451.8995 1469.1568 1551.4519 1564.2495 1609.2409 1671.4763 2203.6723 2978.5223 3014.3776 3129.0012 3139.6686 3141.9758 3152.1486 3167.9133 3179.4331 3457.7736 3646.0180 6.9068 5.8989 4.1290 4.9589 6.0554 7.6760 5.9723 4.9809 2.9363 5.4410 1.4227 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