Gaussian 09 GINC-KIMIK2069 CBGUSER 000295850 EM64L-G09RevD.01 18-Apr-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 160.15269999999998 0 1 AuxInfo=1/0/N:8,10,9,6,5,11,7,4,3,2,1/CRV:2.3,3.3,6.3,7.3,8.2,10.1/rA:19SO1NN2CCC3CC3C3C3HHHHHHHH/rB:;;;s1;s3s5;s1s3s4;s5;s3;s9;s2s4s10;s5;s6;s6;s8;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14011.inp" -scrdir="/scratch/" chk=000295850.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000295850 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 3 3 4 4 5 5 5 6 6 8 8 8 9 9 10 10 5 7 11 6 7 9 7 11 6 8 12 13 14 15 16 17 10 18 11 19 1.8466 1.7645 1.2065 1.4857 1.4201 1.403 1.2929 1.4544 1.5386 1.5126 1.1166 1.1155 1.1143 1.0988 1.1006 1.1005 1.3567 1.0939 1.4775 1.089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 6 7 7 1 1 1 6 6 8 3 3 3 5 5 13 1 1 3 5 5 5 15 15 16 3 3 10 9 9 11 2 2 4 1 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 7 7 9 9 11 6 8 12 8 12 12 5 13 14 13 14 14 3 4 4 15 16 17 16 17 17 10 18 18 11 19 19 4 10 10 94.9434 117.7035 124.2889 117.9961 119.9703 107.0986 108.2715 106.8171 113.5448 110.2047 110.6014 108.9012 109.2225 109.6361 110.6405 111.2345 107.1748 109.7476 125.1042 125.1482 111.796 111.9745 112.5606 106.579 107.2055 106.3365 119.2732 117.3223 123.4045 122.5924 121.8855 115.522 119.5623 125.4206 115.0169 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 5 5 7 7 7 9 9 9 6 6 9 9 6 6 7 7 11 11 7 7 1 1 1 8 8 8 12 12 12 1 1 1 6 6 6 12 12 12 3 3 18 18 9 9 19 19 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 9 9 9 9 10 10 10 10 5 5 5 7 7 6 6 6 6 6 6 7 7 7 7 9 9 9 9 7 7 11 11 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 6 8 12 3 4 5 13 14 5 13 14 1 4 1 4 10 18 10 18 1 3 2 10 3 13 14 3 13 14 3 13 14 15 16 17 15 16 17 15 16 17 11 19 11 19 2 4 2 4 11.0319 -111.7671 129.0964 -5.9112 174.1478 9.7715 -111.1579 131.6846 -171.4929 67.5777 -49.5799 -1.3597 178.5813 179.8234 -0.2356 -178.5061 1.4598 0.2261 -179.808 179.7501 -0.1819 -179.5945 0.5547 -12.9363 107.1199 -133.8746 106.5257 -133.4181 -14.4126 -128.7695 -8.7133 110.2922 -177.0509 -57.5302 62.2113 64.1583 -176.321 -56.5795 -60.3326 59.1881 178.9296 0.1824 -179.8998 -179.7813 0.1365 179.593 -0.5663 -0.3296 179.5112 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 114 114 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 19 19 19 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= 3741 NPrTT= 18782 LenC2= 3526 LenP2D= 12331. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 2.35D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00379 0.00593 0.00856 0.01080 0.01414 0.01771 0.01935 0.02209 0.02228 0.03969 0.04354 0.05365 0.05553 0.05684 0.05757 0.06200 0.07446 0.08533 0.09430 0.14776 0.15600 0.15981 0.16005 0.16034 0.16067 0.18472 0.20269 0.22442 0.23472 0.24020 0.24707 0.25628 0.26291 0.27428 0.31316 0.31996 0.32034 0.32325 0.33007 0.33622 0.33670 0.33821 0.34169 0.34356 0.34967 0.36335 0.38575 0.44154 0.52093 0.67638 0.89588 RFO step: Lambda=-3.80643358D-08. 1 2 0.00122240 0.00000072 0.00001751 0.00001750 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 3.63226 3.47336 2.38342 2.79444 2.65905 2.63699 2.46573 2.73738 2.92627 2.90081 2.08165 2.09227 2.08736 2.09270 2.08397 2.08697 2.59693 2.06697 2.79858 2.06383 1.57005 2.03431 2.18971 2.05153 2.08639 1.81242 1.93342 1.84949 1.98772 1.92170 1.94948 1.86557 1.91332 1.91816 1.93210 1.93153 1.90297 1.92554 2.16087 2.19677 1.92538 1.93569 1.93998 1.88540 1.89451 1.88119 2.09764 2.03218 2.15335 2.11716 2.10645 2.05953 2.11349 2.15341 2.01628 0.49578 -1.64494 2.52079 -0.23944 2.90569 0.51064 -1.58431 2.60759 -2.76725 1.42099 -0.67029 -0.11469 3.02328 -3.13115 0.00682 -3.01006 0.13627 -0.00597 3.14036 3.11467 -0.02283 -3.11155 0.03534 -0.62787 1.45498 -2.71624 1.47661 -2.72373 -0.61176 -2.60139 -0.51854 1.59344 -3.09672 -1.00849 1.08403 1.15122 -3.04373 -0.95120 -1.03933 1.04890 3.14143 0.02169 -3.13075 -3.12499 0.00576 3.11143 -0.03561 -0.01961 3.11655 0.00002 0.00001 0.00002 -0.00002 0.00003 -0.00005 -0.00001 0.00004 0.00003 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 -0.00003 0.00000 -0.00002 0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00004 -0.00006 0.00001 -0.00004 0.00003 -0.00006 0.00002 0.00010 0.00023 0.00002 0.00003 -0.00008 0.00006 -0.00001 -0.00001 0.00000 0.00003 0.00001 -0.00003 0.00000 0.00025 0.00019 -0.00008 -0.00005 0.00005 0.00026 0.00005 -0.00005 -0.00020 0.00007 -0.00009 0.00035 -0.00011 0.00004 -0.00003 -0.00019 -0.00005 0.00007 -0.00004 -0.00003 -0.00012 -0.00006 0.00000 0.00006 0.00006 0.00007 0.00011 0.00001 -0.00011 -0.00004 -0.00005 0.00009 -0.00001 0.00005 -0.00004 -0.00151 -0.00146 -0.00134 0.00062 0.00032 -0.00170 -0.00182 -0.00170 -0.00106 -0.00117 -0.00106 0.00051 0.00082 -0.00008 0.00023 -0.00069 -0.00073 -0.00004 -0.00008 0.00001 -0.00034 0.00010 0.00025 0.00198 0.00205 0.00183 0.00210 0.00217 0.00196 0.00188 0.00195 0.00173 0.00012 0.00008 0.00012 -0.00011 -0.00015 -0.00011 0.00003 -0.00001 0.00003 -0.00002 -0.00002 0.00002 0.00002 0.00008 -0.00007 0.00008 -0.00008 0.00005 -0.00004 -0.00003 -0.00007 0.00007 -0.00010 -0.00004 0.00007 0.00002 0.00007 -0.00006 0.00006 -0.00005 0.00000 0.00001 -0.00003 0.00002 0.00000 -0.00008 0.00000 -0.00001 0.00003 0.00004 -0.00002 -0.00003 0.00006 0.00004 -0.00003 0.00006 -0.00013 0.00000 -0.00007 0.00011 -0.00008 0.00004 -0.00004 0.00003 0.00001 -0.00003 0.00002 -0.00002 0.00010 -0.00005 -0.00001 -0.00001 -0.00002 0.00001 0.00008 -0.00009 0.00002 -0.00010 0.00008 -0.00008 0.00010 -0.00002 -0.00014 -0.00027 -0.00027 0.00026 -0.00015 0.00019 0.00012 0.00005 0.00055 0.00048 0.00041 -0.00032 0.00010 -0.00066 -0.00023 -0.00015 -0.00009 0.00022 0.00028 0.00029 -0.00019 0.00077 0.00058 0.00001 0.00013 0.00018 0.00013 0.00025 0.00029 0.00007 0.00019 0.00023 0.00019 0.00023 0.00025 0.00005 0.00009 0.00011 0.00018 0.00022 0.00024 0.00020 0.00010 0.00014 0.00003 -0.00078 -0.00059 -0.00068 -0.00049 0.00001 -0.00012 -0.00001 -0.00010 0.00009 -0.00015 -0.00002 0.00016 0.00028 0.00009 -0.00002 -0.00002 0.00001 -0.00001 0.00000 -0.00003 0.00005 0.00001 -0.00011 0.00000 0.00030 0.00027 -0.00008 -0.00008 0.00003 0.00038 0.00006 -0.00009 -0.00016 -0.00007 -0.00008 0.00038 -0.00002 -0.00008 -0.00001 -0.00027 -0.00001 0.00010 -0.00009 -0.00001 -0.00014 0.00004 -0.00005 0.00005 0.00005 0.00005 0.00013 0.00008 -0.00021 -0.00002 -0.00015 0.00017 -0.00009 0.00016 -0.00007 -0.00165 -0.00172 -0.00160 0.00087 0.00016 -0.00150 -0.00170 -0.00163 -0.00050 -0.00071 -0.00064 0.00018 0.00091 -0.00073 0.00000 -0.00085 -0.00083 0.00018 0.00020 0.00029 -0.00053 0.00086 0.00083 0.00199 0.00219 0.00200 0.00223 0.00243 0.00224 0.00194 0.00214 0.00195 0.00034 0.00033 0.00039 -0.00008 -0.00009 -0.00003 0.00021 0.00021 0.00027 0.00018 0.00008 0.00016 0.00006 -0.00070 -0.00067 -0.00060 -0.00057 3.63228 3.47324 2.38340 2.79435 2.65914 2.63684 2.46571 2.73754 2.92654 2.90090 2.08163 2.09225 2.08737 2.09269 2.08397 2.08694 2.59698 2.06698 2.79847 2.06383 1.57036 2.03457 2.18963 2.05146 2.08641 1.81279 1.93348 1.84939 1.98756 1.92163 1.94940 1.86595 1.91330 1.91808 1.93210 1.93126 1.90297 1.92564 2.16078 2.19676 1.92524 1.93573 1.93993 1.88545 1.89456 1.88124 2.09777 2.03226 2.15314 2.11714 2.10630 2.05970 2.11339 2.15357 2.01621 0.49414 -1.64666 2.51919 -0.23856 2.90585 0.50914 -1.58601 2.60596 -2.76775 1.42029 -0.67093 -0.11451 3.02419 -3.13188 0.00682 -3.01091 0.13544 -0.00579 3.14056 3.11496 -0.02337 -3.11069 0.03617 -0.62588 1.45717 -2.71423 1.47883 -2.72130 -0.60952 -2.59945 -0.51640 1.59538 -3.09639 -1.00816 1.08443 1.15114 -3.04382 -0.95123 -1.03912 1.04911 -3.14149 0.02186 -3.13067 -3.12483 0.00582 3.11072 -0.03627 -0.02021 3.11598 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000012 0.004581 0.001222 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.748994e-08 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 1 1 2 3 3 3 4 4 5 5 5 6 6 8 8 8 9 9 10 10 5 7 11 6 7 9 7 11 6 8 12 13 14 15 16 17 10 18 11 19 1.9221 1.838 1.2612 1.4788 1.4071 1.3954 1.3048 1.4486 1.5485 1.535 1.1016 1.1072 1.1046 1.1074 1.1028 1.1044 1.3742 1.0938 1.4809 1.0921 -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 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 5 6 6 7 7 1 1 1 6 6 8 3 3 3 5 5 13 1 1 3 5 5 5 15 15 16 3 3 10 9 9 11 2 2 4 1 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 7 7 9 9 11 6 8 12 8 12 12 5 13 14 13 14 14 3 4 4 15 16 17 16 17 17 10 18 18 11 19 19 4 10 10 89.9575 116.5572 125.4612 117.5442 119.5411 103.8438 110.7766 105.9677 113.888 110.1052 111.697 106.8891 109.6253 109.9023 110.7013 110.6684 109.0323 110.3253 123.8085 125.8659 110.3159 110.9068 111.1525 108.0256 108.5473 107.7842 120.1861 116.4354 123.3779 121.3044 120.6907 118.0022 121.0938 123.3812 115.5242 -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 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 7 7 7 5 5 7 7 7 9 9 9 6 6 9 9 6 6 7 7 11 11 7 7 1 1 1 8 8 8 12 12 12 1 1 1 6 6 6 12 12 12 3 3 18 18 9 9 19 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 9 9 9 9 10 10 10 5 5 5 7 7 6 6 6 6 6 6 7 7 7 7 9 9 9 9 7 7 11 11 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 6 8 12 3 4 5 13 14 5 13 14 1 4 1 4 10 18 10 18 1 3 2 10 3 13 14 3 13 14 3 13 14 15 16 17 15 16 17 15 16 17 11 19 11 19 2 4 2 28.4062 -94.2481 144.4304 -13.7188 166.4838 29.2573 -90.7743 149.4042 -158.5516 81.4169 -38.4047 -6.5714 173.221 -179.4014 0.3909 -172.464 7.8078 -0.3423 179.9295 178.4573 -1.3083 -178.2788 2.025 -35.9744 83.364 -155.6289 84.6034 -156.0582 -35.0511 -149.0484 -29.71 91.2971 -177.4291 -57.7824 62.1106 65.9603 -174.393 -54.5 -59.549 60.0977 -180.0093 1.2427 -179.3786 -179.0487 0.33 178.2716 -2.04 -1.1233 -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|-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 0 160.15269999999998 AuxInfo=1/0/N:8,10,9,6,5,11,7,4,3,2,1/CRV:2.3,3.3,6.3,7.3,8.2,10.1/rA:19SO1NN2CCC3CC3C3C3HHHHHHHH/rB:;;;s1;s3s5;s1s3s4;s5;s3;s9;s2s4s10;s5;s6;s6;s8;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.024411 0.000000 2.612112 4.044439 0.000000 2.721873 2.302707 2.408752 0.000000 1.846623 6.096182 2.460825 3.935527 0.000000 2.729107 5.523556 1.485726 3.712100 1.538597 0.000000 1.764459 3.460105 1.420071 1.292886 2.661742 2.487104 0.000000 2.729373 6.903095 3.448693 4.796305 1.512612 2.552378 3.625082 0.000000 3.944841 3.602069 1.402991 2.828799 3.807631 2.554288 2.419802 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0.01155 -0.02420 -0.08572 0.05797 -0.05987 -0.02993 -0.00001 0.00003 0.00014 0.00009 0.00009 -0.00028 0.00004 -0.00031 -0.00005 -0.00008 -0.00002 -0.00013 -0.00004 -0.00003 0.00001 0.00677 0.00176 0.00100 -0.01907 0.05800 0.03351 -0.05117 0.05974 -0.06701 -0.00782 -0.00400 -0.11338 0.00846 0.00152 -0.07266 -0.01044 -0.08181 -0.22610 0.04922 0.03076 -0.05851 0.00820 0.01203 -0.01319 0.00080 -0.04977 0.00368 0.00058 -0.02749 0.00086 0.00044 0.01543 -0.02973 -0.02548 0.03644 -0.00500 0.00333 -0.00895 -0.03749 -0.02309 0.05147 -0.12143 -0.01993 -0.02822 -0.01899 -0.00624 -0.05371 -0.00288 -0.04269 0.08914 0.03751 -0.02251 0.00252 -0.04546 0.04300 0.04464 -0.05540 0.09367 0.09251 0.03680 0.05500 -0.07412 -0.00727 0.02281 0.00075 0.07620 0.10864 -0.06445 -0.03561 0.02120 -0.04174 -0.08031 -0.03525 -0.00579 -0.04702 0.01858 0.00598 -0.01898 0.06032 0.05575 0.00071 0.01032 -0.00208 -0.01697 -0.09130 0.02939 -0.00475 0.12231 -0.14124 0.02395 0.19684 -0.00915 0.09289 -0.19538 0.20856 0.08478 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1.18146 0.83951 1.26533 -0.30128 0.38793 -0.08553 0.16656 -0.28738 -0.76767 -0.34931 1.16039 -1.03718 -0.14847 -1.06979 -0.03881 -0.67769 -0.05675 -0.07714 2.24250 -0.33655 0.51962 3.62046 0.43454 2.21953 -0.29339 -0.02433 -0.04020 -0.04197 -0.08238 -0.06642 0.12337 0.05030 -0.01858 0.01440 -0.00854 0.02852 0.10123 0.03695 -0.02495 -0.01738 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74107 1.22731 0.97819 1.00688 1.09038 0.84006 1.78910 1.79664 1.81069 0.21181 0.21073 0.20853 0.58787 0.68377 0.86218 0.22498 0.49989 0.88070 1.13244 0.85922 0.97552 0.82632 1.11871 1.29180 0.99902 0.22432 0.39405 0.34944 1.15918 0.83110 0.82737 0.67733 0.96150 0.96661 1.15677 0.11791 0.04799 0.40756 1.15971 0.83034 0.88413 0.72718 0.91653 1.14238 0.88633 -0.19090 0.30535 0.28160 1.17432 0.81411 0.71410 0.73677 0.88776 0.80354 0.93183 0.13076 0.07258 0.21875 1.17433 0.81424 0.73510 0.62151 0.75459 0.90926 0.96712 0.03932 0.08713 0.20480 1.17440 0.81427 0.77841 0.45747 0.93910 0.82079 0.81633 0.01761 0.18648 0.23156 1.17423 0.81431 0.72743 0.65799 0.91556 0.93565 0.87131 0.18422 0.24810 0.12344 1.17441 0.81416 0.76778 0.41406 0.88944 0.91257 0.78924 -0.00631 0.08616 0.22943 1.17432 0.81416 0.75160 0.51937 0.93531 0.91213 0.79560 0.07870 0.09607 0.24353 1.17448 0.81408 0.79265 0.27623 0.86350 0.89909 0.76032 0.06479 0.19363 0.17515 0.50726 0.19739 0.50986 0.23965 0.50841 0.24879 0.51223 0.26501 0.50955 0.24238 0.50853 0.24805 0.51217 0.23786 0.50942 0.23964 7.5231 -5.9999 -0.3939 9.6307 -78.2354 -71.7501 -71.4740 6.3854 0.8095 0.6009 -4.4156 2.0697 2.3459 6.3854 0.8095 0.6009 49.5082 -52.0205 -2.8888 -9.3217 -36.6551 -4.3710 -11.3169 -8.6790 -1.9578 2.5819 -2076.2569 -586.3582 -169.8202 37.8231 -29.9797 -40.8623 -3.9367 -46.9329 -3.5039 -422.7799 -340.1566 -136.0122 -3.6277 -12.0577 -26.3404 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.15269999999998 AuxInfo=1/0/N:8,10,9,6,5,11,7,4,3,2,1/CRV:2.3,3.3,6.3,7.3,8.2,10.1/rA:19SO1NN2CCC3CC3C3C3HHHHHHHH/rB:;;;s1;s3s5;s1s3s4;s5;s3;s9;s2s4s10;s5;s6;s6;s8;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.144701 0.000000 2.674879 4.107122 0.000000 2.783833 2.361387 2.415344 0.000000 1.922112 6.140390 2.432102 3.935642 0.000000 2.741673 5.569844 1.478756 3.697271 1.548513 0.000000 1.838020 3.525841 1.407110 1.304809 2.658494 2.455049 0.000000 2.853790 6.644087 3.218256 4.572180 1.535042 2.584455 3.450584 0.000000 4.000877 3.647718 1.395437 2.822628 3.757665 2.555047 2.396499 4.339137 0.000000 4.563758 2.416473 2.400875 2.477953 4.797901 3.790462 2.737772 5.322975 1.374234 0.000000 4.125612 1.261250 2.846090 1.448560 4.938082 4.311613 2.380056 5.492470 2.489295 1.480944 0.000000 2.464324 7.066340 3.337241 4.820429 1.101564 2.187247 3.551320 2.195467 4.643080 5.731806 5.872743 0.000000 3.141340 5.950131 2.124233 4.146960 2.199061 1.107181 2.975950 3.501588 3.016986 4.203480 4.729632 2.378523 0.000000 3.717090 6.150714 2.125772 4.494911 2.196689 1.104584 3.329123 2.686390 2.760275 4.108318 4.897687 2.748683 1.800995 0.000000 3.847611 7.455807 3.792432 5.489473 2.182457 2.893161 4.328043 1.107408 4.754635 5.877334 6.269888 2.542164 3.736818 2.591681 0.000000 3.021756 7.203877 4.105095 5.052277 2.186474 3.535606 4.030235 1.102790 5.293771 6.164929 6.127759 2.552179 4.349777 3.755817 1.788379 0.000000 3.065784 5.955831 2.958263 4.092682 2.190771 2.815786 3.158012 1.104376 3.871761 4.699058 4.861889 3.113868 3.880955 2.852074 1.795561 1.783188 0.000000 4.792010 4.581791 2.121939 3.913696 4.149582 2.753483 3.372860 4.649153 1.093792 2.176882 3.504873 4.936092 3.123078 2.560649 4.816612 5.697336 4.251319 0.000000 5.655521 2.689198 3.396585 3.465840 5.804896 4.694697 3.829522 6.260360 2.147871 1.092134 2.214655 6.729505 5.055978 4.856437 6.724837 7.138875 5.583131 2.533558 0.000000 2.0261768 0.6815308 0.5635773 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= 131 131 131 131 131 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 3741 NPrTT= 18782 LenC2= 3524 LenP2D= 12351. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 2.10D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 132 132 132 132 132 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -853.369275350656 -852.416057011381 0.953218339274 -853.263001541384 -0.846944530002 -853.636752234716 -0.373750693333 -853.636940010410 -0.000187775693 -853.644224628863 -0.007284618453 -853.644920621922 -0.000695993060 -853.645128941170 -0.000208319248 -853.645239173443 -0.000110232272 -853.645251783573 -0.000012610130 -853.645255547305 -0.000003763732 -853.645149869429 0.000105677876 -853.645149955783 -0.000000086354 -853.645149918878 0.000000036905 -853.645149999541 -0.000000080664 -853.645150005968 -0.000000006427 -853.645150006460 -0.000000000492 -853.645150006495 -0.000000000036 -853.645150006503 -0.000000000008 -853.645150006508 -0.000000000005 -853.645150007 20 8.509454607406e+02 -3.382584200041e+03 9.905414548259e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214719. IVT= 74064 IEndB= 74064 NGot= 402653184 MDV= 361668586 LenX= 361668586 LenY= 361650189 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.95981906e+00 -2.36053148e+00 -1.54978276e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.005951952 0.039288145 -0.007062848 -0.075477410 0.025102195 0.006455110 0.001318567 -0.005612599 0.002541343 -0.006379283 0.005961030 0.001094326 0.013926609 -0.005831009 -0.008041383 -0.008011821 -0.015617326 -0.007987851 -0.004182724 -0.028391827 -0.000912972 0.010730924 -0.000782910 0.013759622 0.017227963 0.003309105 -0.001435353 -0.018953842 0.001758748 0.001545865 0.070875841 -0.018403981 -0.006136424 -0.005988553 -0.001621396 0.006993643 -0.001398302 0.002338071 0.004098935 -0.000713167 0.005058302 -0.002183855 0.003505120 -0.005135678 -0.001496043 0.000727746 0.002725448 -0.001412020 -0.004250217 -0.000439778 0.000333302 0.001434579 0.000513276 -0.000070483 -0.000343983 -0.004217816 -0.000082916 0.075477410 0.016866291 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -853.656988942485 -853.657003544414 -0.000014601929 -853.657003342421 0.000000201993 -853.657003618401 -0.000000275980 -853.657003648393 -0.000000029992 -853.657003655480 -0.000000007086 -853.657003656674 -0.000000001195 -853.657003656722 -0.000000000048 -853.657003656727 -0.000000000005 -853.657003657 9 8.504755729952e+02 -3.373415629880e+03 9.862254920709e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214719. IVT= 74064 IEndB= 74064 NGot= 402653184 MDV= 361668586 LenX= 361668586 LenY= 361650189 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= 9045 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 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 -88.117611 -18.728280 -14.090648 -14.004396 -10.020615 -9.998437 -9.987741 -9.982071 -9.978144 -9.926454 -9.920120 -7.718612 -5.741416 -5.737392 -5.727864 -0.958916 -0.930287 -0.845720 -0.792870 -0.727540 -0.701703 -0.661341 -0.615599 -0.575344 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0.09828 -0.40324 -0.28556 -0.87576 -0.44023 0.50168 0.37852 1.67288 -0.27444 -1.86324 1.89557 0.28633 -1.29601 0.48276 -1.36313 -0.76327 0.05762 -0.46598 -0.25456 1.82084 0.54174 -0.17483 1.05054 1.01510 0.16302 0.01769 0.03369 -0.01919 -1.11900 0.41883 -0.63121 -1.09429 -1.13415 -0.26501 -0.07410 -0.03229 -0.35228 -0.33840 2.13356 -0.38511 -0.65620 3.53623 0.54577 2.43054 -0.30647 0.00559 -0.03299 -0.04134 -0.06964 -0.07909 0.11737 0.03387 -0.03945 0.01971 0.00528 0.03036 0.10968 0.03533 -0.02983 -0.01481 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74111 1.22724 0.97905 1.00657 1.09360 0.85724 1.78835 1.79595 1.80967 0.21231 0.21130 0.20905 0.57150 0.66773 0.84426 0.28067 0.52835 0.87836 1.13254 0.85914 0.97818 0.85462 1.07326 1.29219 1.00096 0.24166 0.41672 0.36565 1.15917 0.83109 0.82942 0.66384 0.98016 0.97287 1.14030 0.12019 0.02916 0.38247 1.15974 0.83032 0.88566 0.74067 0.91143 1.14256 0.88026 -0.18245 0.29790 0.27246 1.17443 0.81410 0.71577 0.74569 0.88705 0.77671 0.91203 0.16621 0.09176 0.17547 1.17433 0.81423 0.73642 0.62042 0.75813 0.91773 0.95897 0.04106 0.07813 0.20999 1.17444 0.81426 0.76958 0.47805 0.91918 0.81579 0.80678 0.04397 0.17665 0.22493 1.17425 0.81435 0.72631 0.66733 0.92516 0.93213 0.85153 0.19822 0.23043 0.10376 1.17441 0.81418 0.76840 0.41436 0.88653 0.91138 0.78920 0.00773 0.09460 0.22493 1.17436 0.81417 0.75339 0.52497 0.92277 0.91127 0.79060 0.08019 0.09334 0.24005 1.17454 0.81412 0.79075 0.30275 0.85133 0.88489 0.75350 0.05967 0.19914 0.18705 0.51148 0.20652 0.51112 0.22309 0.51097 0.25641 0.50814 0.27590 0.50781 0.24477 0.50697 0.25101 0.51237 0.23833 0.50736 0.23899 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S O N N C C C C C C C H H H H H H H H 0.297688 -0.214933 -0.108675 0.061469 -0.459215 -0.309405 -0.223633 -0.623467 -0.085708 -0.305130 -0.017734 0.281998 0.265792 0.232613 0.215959 0.247418 0.242016 0.249302 0.253647 0.00000 3.05436397e+00 -2.42366153e+00 -1.32138882e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.7634 -6.1603 -0.3359 9.9163 -79.1760 -71.6007 -71.7180 5.9906 0.7299 0.6591 -5.0111 2.5642 2.4469 5.9906 0.7299 0.6591 45.0400 -54.2431 9.0267 -11.4802 -38.3064 -1.6450 -14.3744 -9.7309 3.8749 4.6867 -2006.0812 -589.6107 -222.5878 34.4174 20.1478 -40.8223 19.6034 4.4231 30.2865 -411.1697 -338.4196 -144.5434 2.7970 1.8964 -24.4007 0 -853.6570037 8.106E-9 2.673E-5 -3.7256255,1.9064228,1.8192027,4.4538781,0.5426724,0.4900468 C01 [X(C7H8N2O1S1)] 3.054364 -2.4236615 -0.1321389 @ 0.000002542 0.000021834 0.000009420 -0.000016759 0.000028922 -0.000014534 -0.000001677 -0.000078019 -0.000006592 0.000046861 0.000032176 0.000027916 0.000031052 0.000012156 -0.000010810 -0.000044838 -0.000019280 0.000013423 -0.000035786 0.000019499 -0.000052523 0.000011498 -0.000007706 0.000037649 0.000070128 0.000051250 -0.000019189 -0.000044581 0.000042766 0.000006522 -0.000007057 -0.000077069 0.000012196 -0.000004987 -0.000001933 0.000002653 -0.000000170 0.000001974 0.000003589 0.000002152 0.000003399 0.000005446 -0.000002091 -0.000005777 -0.000010732 -0.000001738 -0.000004255 -0.000001308 0.000000823 -0.000005116 -0.000006892 -0.000017532 -0.000005025 -0.000002147 0.000012160 -0.000009797 0.000005911 160.15269999999998 AuxInfo=1/0/N:8,10,9,6,5,11,7,4,3,2,1/CRV:2.3,3.3,6.3,7.3,8.2,10.1/rA:19SO1NN2CCC3CC3C3C3HHHHHHHH/rB:;;;s1;s3s5;s1s3s4;s5;s3;s9;s2s4s10;s5;s6;s6;s8;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000295850 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C7H8N2OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 160.15269999999998 0 1 AuxInfo=1/0/N:8,10,9,6,5,11,7,4,3,2,1/CRV:2.3,3.3,6.3,7.3,8.2,10.1/rA:19SO1NN2CCC3CC3C3C3HHHHHHHH/rB:;;;s1;s3s5;s1s3s4;s5;s3;s9;s2s4s10;s5;s6;s6;s8;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14562.inp" -scrdir="/scratch/" chk=000295850-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000295850 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000198 0.000050 0.008492 0.002422 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.576999e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 683.0574962830 134 308 134 44 44 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.15269999999998 AuxInfo=1/0/N:8,10,9,6,5,11,7,4,3,2,1/CRV:2.3,3.3,6.3,7.3,8.2,10.1/rA:19SO1NN2CCC3CC3C3C3HHHHHHHH/rB:;;;s1;s3s5;s1s3s4;s5;s3;s9;s2s4s10;s5;s6;s6;s8;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.144702 0.000000 2.674879 4.107122 0.000000 2.783834 2.361387 2.415345 0.000000 1.922112 6.140391 2.432102 3.935643 0.000000 2.741673 5.569844 1.478757 3.697271 1.548513 0.000000 1.838021 3.525841 1.407110 1.304810 2.658494 2.455050 0.000000 2.853791 6.644087 3.218257 4.572180 1.535043 2.584455 3.450585 0.000000 4.000877 3.647718 1.395437 2.822629 3.757666 2.555047 2.396499 4.339137 0.000000 4.563758 2.416473 2.400875 2.477953 4.797901 3.790463 2.737771 5.322975 1.374234 0.000000 4.125612 1.261250 2.846090 1.448560 4.938082 4.311613 2.380056 5.492471 2.489296 1.480944 0.000000 2.464325 7.066341 3.337241 4.820430 1.101564 2.187246 3.551321 2.195468 4.643080 5.731807 5.872744 0.000000 3.141340 5.950131 2.124233 4.146961 2.199061 1.107182 2.975950 3.501588 3.016986 4.203480 4.729632 2.378523 0.000000 3.717091 6.150714 2.125772 4.494912 2.196689 1.104584 3.329123 2.686390 2.760275 4.108318 4.897687 2.748683 1.800995 0.000000 3.847611 7.455807 3.792432 5.489474 2.182457 2.893160 4.328043 1.107407 4.754634 5.877333 6.269888 2.542165 3.736818 2.591681 0.000000 3.021756 7.203877 4.105095 5.052277 2.186474 3.535605 4.030235 1.102790 5.293771 6.164929 6.127759 2.552179 4.349777 3.755818 1.788380 0.000000 3.065784 5.955832 2.958263 4.092682 2.190771 2.815786 3.158012 1.104376 3.871761 4.699059 4.861889 3.113867 3.880955 2.852074 1.795560 1.783187 0.000000 4.792010 4.581791 2.121939 3.913696 4.149582 2.753484 3.372860 4.649153 1.093791 2.176882 3.504873 4.936093 3.123079 2.560649 4.816612 5.697336 4.251319 0.000000 5.655522 2.689198 3.396585 3.465841 5.804897 4.694698 3.829522 6.260360 2.147871 1.092135 2.214656 6.729506 5.055978 4.856437 6.724837 7.138875 5.583132 2.533557 0.000000 C7H8N2OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.15269999999998 AuxInfo=1/0/N:8,10,9,6,5,11,7,4,3,2,1/CRV:2.3,3.3,6.3,7.3,8.2,10.1/rA:19SO1NN2CCC3CC3C3C3HHHHHHHH/rB:;;;s1;s3s5;s1s3s4;s5;s3;s9;s2s4s10;s5;s6;s6;s8;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;; 2.0261764 0.6815307 0.5635772 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= 3741 NPrTT= 18782 LenC2= 3524 LenP2D= 12351. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 2.10D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 131 132 132 132 132 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -853.379428513688 -852.370941055049 1.008487458639 -853.278537832799 -0.907596777749 -853.648818252349 -0.370280419551 -853.648780553446 0.000037698903 -853.656260016332 -0.007479462886 -853.656594136208 -0.000334119877 -853.656875644023 -0.000281507815 -853.656905047416 -0.000029403393 -853.656913959686 -0.000008912270 -853.656915300395 -0.000001340709 -853.657019399880 -0.000104099485 -853.657019365203 0.000000034677 -853.657019403868 -0.000000038666 -853.657019542608 -0.000000138739 -853.657019557860 -0.000000015252 -853.657019558873 -0.000000001014 -853.657019558912 -0.000000000039 -853.657019558911 0.000000000001 -853.657019559 19 8.504754635498e+02 -3.373415293507e+03 9.862253141157e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42214939. IVT= 74284 IEndB= 74284 NGot= 402653184 MDV= 361668366 LenX= 361668366 LenY= 361649969 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= 9045 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 402652856 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42146447. 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 6.60D-15 1.67D-09 XBig12= 4.08D+02 1.26D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 6.60D-15 1.67D-09 XBig12= 1.93D+02 2.52D+00. 57 vectors produced by pass 2 Test12= 6.60D-15 1.67D-09 XBig12= 1.18D+00 1.38D-01. 57 vectors produced by pass 3 Test12= 6.60D-15 1.67D-09 XBig12= 8.32D-04 4.19D-03. 43 vectors produced by pass 4 Test12= 6.60D-15 1.67D-09 XBig12= 1.72D-07 5.58D-05. 7 vectors produced by pass 5 Test12= 6.60D-15 1.67D-09 XBig12= 2.89D-11 7.76D-07. 2 vectors produced by pass 6 Test12= 6.60D-15 1.67D-09 XBig12= 3.15D-15 6.52D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 280 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 107.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 159.028 -6.762 102.763 7.588 -0.781 61.016 342.640 -44.635 212.036 35.167 -4.757 96.088 (Enter /mnt/data/applications/G09/g09/l716.exe) PT548.700S 2018-04-18T03:00:39.000+02:00 -88.11761 -18.72828 -14.09065 -14.00440 -10.02062 -9.99844 -9.98774 -9.98207 -9.97815 -9.92646 -9.92012 -7.71861 -5.74142 -5.73739 -5.72786 -0.95892 -0.93029 -0.84572 -0.79287 -0.72754 -0.70171 -0.66134 -0.61560 -0.57534 -0.56645 -0.50245 -0.48478 -0.47438 -0.43511 -0.42222 -0.41289 -0.39968 -0.39542 -0.37765 -0.36079 -0.34686 -0.33888 -0.32774 -0.31544 -0.30098 -0.22972 -0.22531 -0.21455 -0.19323 -0.07505 -0.06348 -0.04390 0.00820 0.05560 0.05787 0.06182 0.07822 0.08378 0.09452 0.11224 0.12534 0.13758 0.14609 0.15430 0.16881 0.18490 0.19073 0.21205 0.21568 0.21882 0.23675 0.25763 0.26840 0.28255 0.29300 0.29881 0.30618 0.32238 0.32466 0.33531 0.34670 0.37514 0.37598 0.38204 0.40672 0.41181 0.42532 0.42977 0.44802 0.47550 0.49086 0.53427 0.54479 0.56042 0.57870 0.61743 0.63739 0.64868 0.67054 0.68226 0.75453 0.77632 0.78559 0.80884 0.81986 0.85802 0.87058 0.89607 0.90699 0.91433 0.95247 0.99739 1.01651 1.05909 1.06582 1.07631 1.10748 1.12305 1.19371 1.24563 1.28455 1.38640 1.45575 1.70717 5.10623 5.12319 5.18526 7.42584 22.34012 22.41094 22.45473 22.49409 22.55950 22.60668 22.65804 31.44099 31.52370 41.57284 191.67846 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S O N N C C C C C C C H H H H H H H H 0.297685 -0.214918 -0.108708 0.061538 -0.459263 -0.309315 -0.223727 -0.623459 -0.085655 -0.305074 -0.017786 0.282012 0.265784 0.232592 0.215962 0.247419 0.242025 0.249243 0.253647 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 S O N N C C C C C C C 0.297685 -0.214918 -0.108708 0.061538 -0.177251 0.189060 -0.223727 0.081947 0.163588 -0.051427 -0.017786 0.00000 -2.89531222e+00 2.58721307e+00 -3.79788863e-01 1.59027650e+02 -6.76151945e+00 1.02763255e+02 7.58772335e+00 -7.81338514e-01 6.10156529e+01 -9.2368 0.0011 0.0012 0.0018 6.1154 9.9108 65.7296 93.4223 161.0543 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 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 65.7121 93.4113 161.0543 219.2821 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