Gaussian 09 GINC-KIMIK2029 CBGUSER 000106245 EM64L-G09RevD.01 4-Oct-2017 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 192.08859999999993 0 1 AuxInfo=1/0/N:13,14,9,10,12,11,7,8,5,6,2,3,4,1/E:(1,2)(3,4)(7,8)(9,10)(11,12)/CRV:5.3,6.3,13.1,14.1/rA:24O1OOO1NNNNCCC3C3CCHHHHHHHHHH/rB:;;;;;;;s5s7;s6s8s9;s1s5s6;s4s7s8;s2s5;s3s6;s9;s10;s7;s8;s13;s13;s14;s14;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31950.inp" -scrdir="/scratch/" chk=000106245.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 000106245 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 16 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 0 0 0 0 0 0 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 (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 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 13 13 14 14 11 13 23 14 24 12 9 11 13 10 11 14 9 12 17 10 12 18 10 15 16 19 20 21 22 1.2108 1.4209 0.9812 1.4208 0.9812 1.2066 1.4916 1.4251 1.474 1.4915 1.4249 1.4739 1.4795 1.4314 1.0167 1.4794 1.4313 1.0167 1.5975 1.118 1.118 1.1124 1.112 1.112 1.1124 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A40 A41 A42 A43 A44 13 14 9 9 11 10 10 11 9 9 12 10 10 12 5 5 5 7 7 10 6 6 6 8 8 9 1 1 5 4 4 7 2 2 2 5 5 19 3 3 3 6 6 21 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 23 24 11 13 13 11 14 14 12 17 17 12 18 18 7 10 15 10 15 15 8 9 16 9 16 16 5 6 6 7 8 8 5 19 20 19 20 20 6 21 22 21 22 22 112.0741 112.0744 112.1504 121.9753 122.3778 112.1701 122.0139 122.4174 111.2215 119.3882 119.169 111.2317 119.415 119.1939 112.9375 103.7174 111.501 103.9203 110.0189 114.4617 112.9617 103.7048 111.4863 103.9143 110.0208 114.4701 126.035 126.037 107.9236 126.0742 126.0703 107.541 110.0574 111.1423 103.26 109.3967 110.2848 112.5711 110.0454 103.2557 111.1391 110.2985 109.4003 112.5724 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 23 23 23 24 24 24 11 11 11 13 13 13 9 9 13 13 9 9 9 11 11 11 11 11 11 14 14 14 10 10 14 14 10 10 10 11 11 11 12 12 12 17 17 17 9 9 17 17 12 12 12 18 18 18 10 10 18 18 5 5 5 7 7 7 15 15 15 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 14 14 14 9 9 9 9 9 9 11 11 11 11 13 13 13 13 13 13 10 10 10 10 10 10 11 11 11 11 14 14 14 14 14 14 9 9 9 9 9 9 12 12 12 12 10 10 10 10 10 10 12 12 12 12 10 10 10 10 10 10 10 10 10 5 19 20 6 21 22 7 10 15 7 10 15 1 6 1 6 2 19 20 2 19 20 8 9 16 8 9 16 1 5 1 5 3 21 22 3 21 22 5 10 15 5 10 15 4 8 4 8 6 9 16 6 9 16 4 7 4 7 6 8 16 6 8 16 6 8 16 -75.0805 46.269 167.1952 74.9915 -167.2759 -46.3523 115.4128 3.5617 -120.0994 -85.2437 162.9052 39.244 174.8737 -5.8518 15.6259 -165.0995 -67.584 170.0295 45.6988 89.6558 -32.7307 -157.0614 -115.3511 -3.5036 120.1515 85.0178 -163.1347 -39.4796 -174.8974 5.8281 -15.361 165.3645 67.6701 -45.6086 -169.9527 -89.8826 156.8387 32.4946 -102.7492 8.9771 131.9574 42.2111 153.9374 -83.0823 171.3121 -14.8327 26.2657 -159.879 102.7662 -8.9525 -131.9402 -42.2963 -154.015 82.9973 -171.3211 14.8233 -26.172 159.9724 -0.0341 118.2667 -121.7158 -118.3158 -0.015 120.0025 121.6697 -120.0295 -0.012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 144 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5460 NPrTT= 28290 LenC2= 5116 LenP2D= 17788. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 2.66D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00142 0.00312 0.00475 0.00697 0.00720 0.00824 0.00909 0.01116 0.01160 0.01328 0.01415 0.03339 0.03682 0.04069 0.04823 0.05452 0.05660 0.05772 0.06067 0.06169 0.07445 0.07759 0.08290 0.08605 0.11803 0.12284 0.14097 0.14155 0.15089 0.15758 0.16002 0.16268 0.18594 0.19543 0.22164 0.23202 0.23428 0.24546 0.24675 0.24977 0.24985 0.26975 0.31250 0.31710 0.31766 0.31933 0.32157 0.32348 0.32389 0.32435 0.32643 0.33471 0.35272 0.36444 0.38520 0.38776 0.39843 0.40700 0.42334 0.42778 0.44866 0.45084 0.50929 0.51148 0.83640 1.00640 RFO step: Lambda=-4.79974357D-07. 1 2 3 0.00188538 0.00000308 0.00000000 0.00000814 0.00000785 0.00000785 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 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 A42 A43 A44 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 2.38386 2.77678 1.87258 2.77668 1.87255 2.37153 2.78837 2.65462 2.73898 2.78686 2.65465 2.73937 2.75610 2.65665 1.92116 2.75777 2.65656 1.92125 3.00423 2.08602 2.08598 2.08921 2.08147 2.08156 2.08923 1.90783 1.90777 1.97665 2.15563 2.14406 1.97700 2.15575 2.14445 1.99216 2.17523 2.10873 1.99221 2.17448 2.10756 2.02117 1.79965 1.91046 1.79712 1.94521 1.98516 2.02125 1.80043 1.91041 1.79603 1.94528 1.98537 2.20672 2.20665 1.86962 2.21768 2.21787 1.84716 1.97703 1.95736 1.81137 1.86664 1.92648 1.92575 1.97679 1.81091 1.95755 1.92748 1.86651 1.92541 -1.30740 0.80763 2.88617 1.30468 -2.88811 -0.81014 1.98765 0.03940 -2.07911 -1.27642 3.05852 0.94000 3.06799 -0.05326 0.04794 -3.07331 -1.17082 2.94699 0.85166 1.83676 -0.32861 -2.42394 -1.96819 -0.02073 2.09844 1.28803 -3.04770 -0.92852 -3.07589 0.04536 -0.04808 3.07317 1.17320 -0.84921 -2.94463 -1.84297 2.41781 0.32239 -1.93685 0.01287 2.14743 1.33186 -3.00161 -0.86704 -3.11980 -0.00961 -0.09997 3.01022 1.95599 0.00597 -2.12823 -1.32843 3.00474 0.87054 3.11173 0.00155 0.10692 -3.00327 -0.01061 2.09799 -2.07823 -2.11925 -0.01065 2.09631 2.05648 -2.11810 -0.01115 -0.00033 0.00000 -0.00004 0.00000 -0.00004 -0.00033 0.00014 -0.00001 -0.00005 0.00010 0.00003 -0.00005 -0.00010 -0.00002 -0.00006 -0.00008 -0.00003 -0.00006 -0.00002 0.00002 0.00002 -0.00001 0.00002 0.00002 -0.00002 0.00001 0.00001 0.00002 -0.00002 0.00000 0.00002 0.00001 -0.00002 0.00002 -0.00003 0.00002 0.00001 -0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00003 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00003 0.00004 -0.00002 -0.00003 -0.00002 -0.00002 0.00004 0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00002 0.00000 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00032 -0.00018 -0.00017 -0.00016 -0.00015 -0.00023 0.00038 0.00005 0.00004 0.00028 0.00009 0.00005 -0.00014 -0.00008 -0.00011 -0.00005 -0.00009 -0.00010 -0.00031 -0.00005 -0.00003 0.00003 0.00004 0.00004 0.00000 0.00023 0.00030 0.00015 -0.00002 0.00016 0.00013 0.00010 -0.00001 0.00013 -0.00017 0.00060 0.00014 -0.00014 0.00055 -0.00005 -0.00003 0.00017 0.00000 0.00006 -0.00017 -0.00007 0.00003 0.00024 -0.00006 0.00008 -0.00026 0.00012 0.00003 -0.00018 0.00012 0.00011 -0.00024 -0.00035 0.00012 -0.00015 -0.00025 0.00019 0.00049 -0.00013 -0.00022 0.00003 -0.00005 -0.00009 0.00049 0.00158 0.00108 0.00163 -0.00176 -0.00203 -0.00157 -0.00090 -0.00086 -0.00072 0.00250 0.00255 0.00269 0.00070 0.00181 -0.00268 -0.00156 -0.00066 -0.00039 -0.00094 0.00308 0.00334 0.00280 0.00160 0.00151 0.00134 -0.00159 -0.00168 -0.00186 -0.00097 -0.00209 0.00221 0.00110 0.00198 0.00237 0.00187 -0.00154 -0.00115 -0.00166 0.00149 0.00143 0.00125 -0.00341 -0.00347 -0.00365 -0.00184 -0.00190 0.00279 0.00274 -0.00078 -0.00074 -0.00043 0.00362 0.00366 0.00397 0.00155 0.00160 -0.00261 -0.00255 -0.00037 -0.00046 -0.00054 -0.00030 -0.00039 -0.00047 -0.00027 -0.00036 -0.00045 -0.00018 0.00007 0.00004 0.00003 0.00002 -0.00022 0.00018 -0.00004 -0.00008 0.00006 0.00007 -0.00010 -0.00023 0.00004 -0.00005 -0.00018 0.00002 -0.00005 0.00016 0.00005 0.00005 -0.00003 0.00002 0.00003 -0.00005 -0.00015 -0.00025 0.00000 0.00005 0.00008 -0.00003 0.00009 0.00001 -0.00002 0.00004 0.00001 -0.00001 0.00005 -0.00002 0.00020 -0.00005 -0.00032 0.00002 0.00012 0.00005 0.00019 0.00003 -0.00030 -0.00002 0.00009 0.00003 -0.00003 -0.00005 0.00010 -0.00002 -0.00001 0.00003 0.00034 -0.00015 -0.00011 0.00006 -0.00008 -0.00008 0.00033 -0.00007 -0.00027 0.00005 -0.00003 0.00000 0.00054 0.00077 0.00053 -0.00077 -0.00058 -0.00077 -0.00024 -0.00032 -0.00019 0.00090 0.00081 0.00094 0.00125 0.00078 0.00013 -0.00035 -0.00012 -0.00021 -0.00011 0.00111 0.00103 0.00113 0.00065 0.00073 0.00064 0.00003 0.00012 0.00002 -0.00143 -0.00095 -0.00081 -0.00033 0.00058 0.00043 0.00043 -0.00010 -0.00024 -0.00025 0.00044 0.00048 0.00061 0.00023 0.00027 0.00040 -0.00048 -0.00054 -0.00028 -0.00034 0.00003 -0.00008 -0.00015 0.00020 0.00009 0.00002 0.00031 0.00037 0.00014 0.00020 -0.00023 -0.00002 0.00010 -0.00045 -0.00023 -0.00011 -0.00062 -0.00041 -0.00029 -0.00050 -0.00011 -0.00013 -0.00013 -0.00013 -0.00044 0.00056 0.00000 -0.00004 0.00034 0.00015 -0.00006 -0.00038 -0.00003 -0.00016 -0.00023 -0.00008 -0.00016 -0.00014 0.00000 0.00003 0.00000 0.00007 0.00007 -0.00005 0.00008 0.00005 0.00016 0.00007 0.00027 0.00012 0.00024 0.00004 0.00010 -0.00014 0.00059 0.00013 -0.00010 0.00053 0.00015 -0.00009 -0.00015 0.00002 0.00017 -0.00013 0.00012 0.00005 -0.00006 -0.00008 0.00017 -0.00023 0.00010 -0.00001 -0.00010 0.00009 0.00010 -0.00020 -0.00001 -0.00003 -0.00026 -0.00019 0.00011 0.00041 0.00019 -0.00029 -0.00024 0.00000 -0.00012 0.00048 0.00212 0.00185 0.00216 -0.00253 -0.00261 -0.00233 -0.00114 -0.00118 -0.00092 0.00341 0.00337 0.00363 0.00195 0.00259 -0.00255 -0.00191 -0.00078 -0.00060 -0.00104 0.00419 0.00437 0.00393 0.00225 0.00225 0.00198 -0.00156 -0.00157 -0.00184 -0.00240 -0.00304 0.00140 0.00076 0.00255 0.00280 0.00229 -0.00163 -0.00138 -0.00190 0.00193 0.00191 0.00186 -0.00318 -0.00320 -0.00325 -0.00232 -0.00244 0.00252 0.00240 -0.00075 -0.00082 -0.00058 0.00382 0.00375 0.00399 0.00185 0.00197 -0.00247 -0.00236 -0.00060 -0.00048 -0.00044 -0.00074 -0.00062 -0.00059 -0.00090 -0.00077 -0.00074 2.38336 2.77666 1.87245 2.77655 1.87243 2.37109 2.78894 2.65462 2.73893 2.78720 2.65481 2.73931 2.75572 2.65661 1.92101 2.75754 2.65649 1.92110 3.00409 2.08602 2.08600 2.08920 2.08154 2.08163 2.08918 1.90791 1.90782 1.97680 2.15570 2.14433 1.97712 2.15598 2.14448 1.99226 2.17509 2.10932 1.99234 2.17439 2.10809 2.02132 1.79956 1.91031 1.79714 1.94538 1.98503 2.02137 1.80048 1.91035 1.79596 1.94545 1.98515 2.20681 2.20663 1.86953 2.21777 2.21798 1.84696 1.97701 1.95733 1.81111 1.86645 1.92660 1.92615 1.97698 1.81061 1.95731 1.92748 1.86639 1.92589 -1.30527 0.80947 2.88834 1.30215 -2.89072 -0.81247 1.98650 0.03822 -2.08003 -1.27302 3.06188 0.94363 3.06993 -0.05067 0.04539 -3.07522 -1.17160 2.94639 0.85062 1.84095 -0.32424 -2.42001 -1.96594 -0.01849 2.10042 1.28646 -3.04927 -0.93036 -3.07829 0.04232 -0.04667 3.07394 1.17575 -0.84641 -2.94234 -1.84460 2.41642 0.32050 -1.93491 0.01478 2.14930 1.32868 -3.00481 -0.87029 -3.12212 -0.01204 -0.09745 3.01262 1.95524 0.00515 -2.12882 -1.32461 3.00849 0.87452 3.11359 0.00351 0.10445 -3.00562 -0.01121 2.09752 -2.07868 -2.12000 -0.01127 2.09572 2.05558 -2.11888 -0.01188 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000335 0.000048 0.006881 0.001886 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.703403e-07 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 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 13 13 14 14 11 13 23 14 24 12 9 11 13 10 11 14 9 12 17 10 12 18 10 15 16 19 20 21 22 1.2615 1.4694 0.9909 1.4694 0.9909 1.255 1.4755 1.4048 1.4494 1.4747 1.4048 1.4496 1.4585 1.4058 1.0166 1.4593 1.4058 1.0167 1.5898 1.1039 1.1039 1.1056 1.1015 1.1015 1.1056 -DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 A42 A43 A44 13 14 9 9 11 10 10 11 9 9 12 10 10 12 5 5 5 7 7 10 6 6 6 8 8 9 1 1 5 4 4 7 2 2 2 5 5 19 3 3 3 6 6 21 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 23 24 11 13 13 11 14 14 12 17 17 12 18 18 7 10 15 10 15 15 8 9 16 9 16 16 5 6 6 7 8 8 5 19 20 19 20 20 6 21 22 21 22 22 109.3104 109.3072 113.2535 123.5085 122.8458 113.2736 123.5152 122.8677 114.1424 124.6314 120.8212 114.1454 124.5888 120.7545 115.8044 103.1123 109.4614 102.9674 111.4521 113.7411 115.809 103.157 109.4584 102.9051 111.4564 113.7536 126.4355 126.4317 107.1215 127.0635 127.0747 105.8347 113.2753 112.1485 103.7838 106.9506 110.3794 110.3371 113.2616 103.7574 112.1593 110.4365 106.9432 110.3179 -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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 23 23 23 24 24 24 11 11 11 13 13 13 9 9 13 13 9 9 9 11 11 11 11 11 11 14 14 14 10 10 14 14 10 10 10 11 11 11 12 12 12 17 17 17 9 9 17 17 12 12 12 18 18 18 10 10 18 18 5 5 5 7 7 7 15 15 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 13 13 13 14 14 14 9 9 9 9 9 9 11 11 11 11 13 13 13 13 13 13 10 10 10 10 10 10 11 11 11 11 14 14 14 14 14 14 9 9 9 9 9 9 12 12 12 12 10 10 10 10 10 10 12 12 12 12 10 10 10 10 10 10 10 10 5 19 20 6 21 22 7 10 15 7 10 15 1 6 1 6 2 19 20 2 19 20 8 9 16 8 9 16 1 5 1 5 3 21 22 3 21 22 5 10 15 5 10 15 4 8 4 8 6 9 16 6 9 16 4 7 4 7 6 8 16 6 8 16 6 8 -74.9082 46.2735 165.3656 74.7524 -165.4764 -46.4175 113.8837 2.2575 -119.1245 -73.1337 175.2401 53.8581 175.7827 -3.0518 2.7469 -176.0876 -67.0833 168.8502 48.7964 105.2388 -18.8278 -138.8815 -112.7691 -1.188 120.232 73.7986 -174.6202 -53.2003 -176.2355 2.599 -2.7547 176.0799 67.2195 -48.6561 -168.7146 -105.5942 138.5301 18.4716 -110.9732 0.7375 123.039 76.3099 -171.9794 -49.678 -178.7512 -0.5504 -5.7279 172.4729 112.0698 0.3419 -121.9388 -76.1133 172.1588 49.8781 178.2891 0.0885 6.1261 -172.0745 -0.6079 120.2062 -119.074 -121.4242 -0.6101 120.1097 117.8275 -121.3584 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.08859999999993 AuxInfo=1/0/N:13,14,9,10,12,11,7,8,5,6,2,3,4,1/E:(1,2)(3,4)(7,8)(9,10)(11,12)/CRV:5.3,6.3,13.1,14.1/rA:24O1OOO1NNNNCCC3C3CCHHHHHHHHHH/rB:;;;;;;;s5s7;s6s8s9;s1s5s6;s4s7s8;s2s5;s3s6;s9;s10;s7;s8;s13;s13;s14;s14;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.631555 0.000000 3.633307 5.483580 0.000000 5.864219 6.405688 6.404683 0.000000 2.350995 2.372348 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6.021716 4.052639 2.121148 5.432765 4.191081 4.529668 3.500370 2.686443 5.168294 5.205297 1.112435 5.282877 3.854025 6.078538 3.971211 5.174463 6.108884 1.850327 0.000000 3.318040 0.981227 5.074089 6.986490 2.713534 4.214325 4.803380 5.787398 3.590934 4.483902 3.178791 5.897667 2.007383 5.158011 3.355398 4.759276 4.907745 6.524641 2.323542 2.845783 6.139114 5.363641 0.000000 3.320298 5.073740 0.981229 6.985776 4.217994 2.712593 5.788886 4.802153 4.486052 3.591064 3.180883 5.897457 5.160158 2.007365 4.762102 3.355595 6.526021 4.905663 5.366598 6.141237 2.845826 2.323904 4.519274 0.000000 0.7854853 0.6451074 0.4161185 -14.04554 -14.02969 -14.02966 -10.04634 -10.03358 -10.01124 -10.01119 -10.00616 -10.00614 -1.01323 -0.99299 -0.97465 -0.97261 -0.92648 -0.86656 -0.85673 -0.80728 -0.69819 -0.66955 -0.63879 -0.60028 -0.58664 -0.53603 -0.51694 -0.49882 -0.49121 -0.47942 -0.46540 -0.45653 -0.44021 -0.43040 -0.42062 -0.40276 -0.39460 -0.39215 -0.37569 -0.37117 -0.36059 -0.30816 -0.30645 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5.833149 6.291225 0.000000 2.507240 5.906713 2.146333 6.159287 3.912228 2.063432 5.298794 4.126599 4.432311 3.445077 2.562341 5.184031 5.050301 1.105570 5.177971 3.839804 6.212485 4.283567 4.888223 5.834666 1.811445 0.000000 3.571192 0.990928 5.889428 7.092920 2.759528 4.459413 4.753721 5.900360 3.649457 4.689514 3.400859 5.964775 2.025859 5.575100 3.365443 4.991769 4.913166 6.824629 2.345339 2.862949 6.508874 5.657761 0.000000 3.578975 5.886494 0.990913 7.103381 4.459744 2.758176 5.900273 4.760866 4.680655 3.648596 3.403956 5.971561 5.576820 2.025764 4.965773 3.365056 6.822172 4.925313 5.665314 6.509106 2.862811 2.346154 5.431545 0.000000 0.7329789 0.6541080 0.3936428 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= 156 157 157 157 157 MxSgAt= 24 MxSgA2= 24. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5460 NPrTT= 28290 LenC2= 5098 LenP2D= 17694. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 2.56D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 157 157 157 157 157 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -753.335634494994 -753.099851146733 0.235783348261 -753.562436387605 -0.462585240873 -753.626602181217 -0.064165793611 -753.650376702628 -0.023774521411 -753.653606900247 -0.003230197620 -753.653783760820 -0.000176860573 -753.653793476427 -0.000009715606 -753.653797779280 -0.000004302854 -753.653831779363 -0.000034000082 -753.653831927439 -0.000000148076 -753.653831959487 -0.000000032047 -753.653832064373 -0.000000104886 -753.653832070793 -0.000000006420 -753.653832070907 -0.000000000114 -753.653832070943 -0.000000000036 -753.653832070932 0.000000000010 -753.653832071 17 7.506404789440e+02 -3.706659209204e+03 1.231674958859e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 939524096 MDV= 856473139 LenX= 856473139 LenY= 856447098 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.28340165e+00 -1.99182433e-01 4.79356851e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 8 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.061022968 -0.009427495 -0.037926575 -0.011450898 0.013414900 0.025570133 -0.006857790 -0.016433689 0.025545141 0.056642026 0.008827741 -0.041095087 0.005097493 -0.007528522 0.000943611 0.002517887 0.008775159 0.000834745 -0.006192499 -0.024915731 0.001698084 -0.013510637 0.021861179 0.001787708 0.000065614 0.005909969 -0.001859524 0.001872660 -0.005668889 -0.001750327 0.061457030 0.009527460 0.035213544 -0.047839243 -0.007453733 0.041663245 0.010491699 -0.008928802 -0.008144959 0.007242628 0.011803513 -0.008038690 -0.001778422 -0.005705075 -0.008764835 -0.003357509 0.004900501 -0.008751899 0.004365155 0.003102402 -0.000122842 0.005097834 -0.001635925 -0.000150151 0.008323451 -0.001543333 -0.000869946 -0.002690188 -0.006595639 -0.006089612 -0.004561732 0.005459447 -0.006063470 0.007469213 0.003991527 -0.000872663 -0.005172048 -0.004364490 -0.001371460 -0.006208755 0.002627524 -0.001384170 0.061457030 0.018306147 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -753.673957790792 -753.674014347394 -0.000056556602 -753.674010853382 0.000003494012 -753.674015887323 -0.000005033942 -753.674015945059 -0.000000057736 -753.674016020503 -0.000000075444 -753.674016021799 -0.000000001296 -753.674016021844 -0.000000000045 -753.674016021860 -0.000000000016 -753.674016021859 0.000000000001 -753.674016022 10 7.504648090018e+02 -3.691938893344e+03 1.224416931870e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 939524096 MDV= 856473139 LenX= 856473139 LenY= 856447098 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= 12880 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 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 -18.780895 -18.780799 -18.755544 -18.743446 -14.048600 -14.048459 -14.038032 -14.037903 -10.045351 -10.040327 -10.017114 -10.017069 -9.998496 -9.998362 -0.996286 -0.975160 -0.954866 -0.950058 -0.924690 -0.876816 -0.864674 -0.817496 -0.710796 -0.679183 -0.643340 -0.601958 -0.597641 -0.541914 -0.517634 -0.509152 -0.504217 -0.469472 -0.462077 -0.462040 -0.442131 -0.433678 -0.424127 -0.396720 -0.390035 -0.381273 -0.377565 -0.367480 -0.361266 -0.307929 -0.305574 -0.263738 -0.259979 -0.249220 -0.245022 -0.235014 -0.234280 -0.227723 -0.219042 -0.024526 -0.008780 0.017175 0.024668 0.039136 0.063747 0.064601 0.072013 0.076711 0.091592 0.105411 0.107179 0.113407 0.135541 0.136937 0.143280 0.146964 0.154680 0.176951 0.182585 0.188141 0.204050 0.209982 0.225285 0.245396 0.246960 0.265634 0.268073 0.283671 0.289423 0.302174 0.321802 0.329273 0.335344 0.346428 0.353707 0.353967 0.370137 0.380586 0.394128 0.445842 0.447083 0.457612 0.459303 0.493364 0.520750 0.549951 0.554289 0.576653 0.587717 0.624917 0.636154 0.647034 0.668028 0.669280 0.707534 0.712447 0.725193 0.739840 0.765441 0.768313 0.792224 0.797350 0.804445 0.815718 0.828064 0.831372 0.851488 0.885771 0.892252 0.913366 0.924555 0.931381 0.963540 0.982640 1.005422 1.034892 1.050341 1.070704 1.096132 1.100999 1.121890 1.179537 1.230289 1.237922 1.324328 1.404168 1.455065 1.551983 1.623617 1.639191 1.656223 1.665499 22.325088 22.360672 22.454711 22.482138 22.509890 22.572347 31.436283 31.463242 31.465419 31.513787 41.451336 41.454078 41.532204 41.538706 29.118885 29.118890 29.117888 29.117893 22.044528 22.044541 22.045294 22.045319 15.958902 15.960036 15.961096 15.958908 15.960770 15.960814 2.071093 2.327937 2.450542 2.574916 2.295757 2.259122 2.070796 2.108561 1.819288 1.797447 1.740865 1.679185 1.542344 1.818949 1.652240 1.198082 1.550407 1.878998 1.575627 1.585329 1.303831 1.544477 1.412404 1.454650 1.818679 1.613851 1.670751 2.061387 2.274323 2.141259 2.053574 2.176240 2.228667 2.076606 2.130090 2.214450 2.328911 2.044700 2.272305 2.298851 2.311822 1.499929 1.450643 1.486558 1.806636 1.827576 1.380905 1.524044 2.117098 1.842128 2.069660 1.836955 1.459060 1.612888 1.742735 1.675002 1.612888 1.865626 2.117513 1.452835 1.948747 1.391156 1.572155 2.039798 2.137466 1.906019 1.999952 1.581304 1.751566 1.974353 2.275363 2.093174 2.279609 1.895494 2.786980 2.030378 1.661060 3.355943 2.191921 1.546549 1.523086 2.758519 1.824580 3.516271 3.198811 2.524147 1.980284 2.049323 2.311939 2.403697 2.392555 2.346362 2.594430 2.475088 2.483426 2.353144 2.616635 2.548947 2.629621 2.798771 2.722028 2.853553 2.782868 2.835502 2.937728 3.101385 2.949423 2.670014 2.872510 3.149259 2.570066 2.989964 2.789465 2.842181 2.778297 2.826812 2.720131 2.854811 2.819502 2.719801 2.726976 2.747093 2.879224 2.998872 3.861319 3.848141 4.260673 3.843499 4.819118 5.056399 4.332857 5.084503 57.394635 57.397298 57.399765 57.391264 57.409409 57.384141 80.071949 80.081520 80.073736 80.074869 105.853498 105.852849 105.846294 105.845188 7.504648090018D+02 PT1482.200S Wed Oct 4 16:24:01 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O N N N N C C C C C C H H H H H H H H H H -0.235805 -0.419188 -0.419166 -0.200783 -0.202231 -0.202438 -0.359354 -0.359612 -0.130612 -0.130383 0.268084 0.181569 -0.323709 -0.323303 0.285485 0.285521 0.318567 0.318601 0.246988 0.219991 0.219872 0.246980 0.357496 0.357429 0.00000 -14.04846 -14.03803 -14.03790 -10.04535 -10.04033 -10.01711 -10.01707 -9.99850 -9.99836 -0.99629 -0.97516 -0.95487 -0.95006 -0.92469 -0.87682 -0.86467 -0.81750 -0.71080 -0.67918 -0.64334 -0.60196 -0.59764 -0.54191 -0.51763 -0.50915 -0.50422 -0.46947 -0.46208 -0.46204 -0.44213 -0.43368 -0.42413 -0.39672 -0.39003 -0.38127 -0.37757 -0.36748 -0.36127 -0.30793 -0.30557 -0.26374 -0.25998 -0.24922 -0.24502 -0.23501 -0.23428 -0.22772 -0.21904 -0.02453 -0.00878 0.01718 0.02467 0.03914 0.06375 0.06460 0.07201 0.07671 0.09159 0.10541 0.10718 0.11341 0.13554 0.13694 0.14328 0.14696 0.15468 0.17695 0.18258 0.18814 0.20405 0.20998 0.22528 0.24540 0.24696 0.26563 0.26807 0.28367 0.28942 0.30217 0.32180 0.32927 0.33534 0.34643 0.35371 0.35397 0.37014 0.38059 0.39413 0.44584 0.44708 0.45761 0.45930 0.49336 0.52075 0.54995 0.55429 0.57665 0.58772 0.62492 0.63615 0.64703 0.66803 0.66928 0.70753 0.71245 0.72519 0.73984 0.76544 0.76831 0.79222 0.79735 0.80444 0.81572 0.82806 0.83137 0.85149 0.88577 0.89225 0.91337 0.92456 0.93138 0.96354 0.98264 1.00542 1.03489 1.05034 1.07070 1.09613 1.10100 1.12189 1.17954 1.23029 1.23792 1.32433 1.40417 1.45507 1.55198 1.62362 1.63919 1.65622 1.66550 22.32509 22.36067 22.45471 22.48214 22.50989 22.57235 31.43628 31.46324 31.46542 31.51379 41.45134 41.45408 41.53220 41.53871 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 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13251 0.85920 0.97238 0.85255 1.03716 1.27874 1.06799 0.27696 0.44562 0.35828 1.13238 0.85947 0.94909 0.90126 1.11095 1.21796 1.10290 0.32889 0.46415 0.37013 1.13238 0.85947 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0.17549 0.50847 0.23882 0.51666 0.25460 0.51668 0.25494 0.50845 0.23874 0.48673 0.16202 0.48675 0.16216 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O N N N N C C C C C C H H H H H H H H H H -0.281390 -0.437177 -0.436864 -0.253021 -0.171156 -0.171319 -0.392052 -0.391569 -0.113043 -0.113269 0.289780 0.210297 -0.327206 -0.326615 0.288295 0.288401 0.336725 0.336205 0.252709 0.228736 0.228385 0.252810 0.351251 0.351088 0.00000 -7.90350295e-01 -1.31253539e-01 1.03557213e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0089 -0.3336 2.6322 3.3279 -96.9830 -82.0819 -84.2764 -2.4610 1.0071 0.2342 -9.2025 5.6985 3.5040 -2.4610 1.0071 0.2342 -95.7066 10.8682 17.2458 19.5519 -22.4155 50.6576 -7.0074 -1.0602 -28.1567 12.8579 -1952.2606 -1718.2414 -291.7531 -104.3877 45.3323 61.6090 14.7354 21.7081 3.1107 -456.9165 -347.9484 -315.5374 -1.6300 28.8761 -5.7516 0 -753.674016 3.826E-9 9.795E-5 -6.8418518,4.2366873,2.6051645,-1.8297112,0.7487489,0.1741562 C01 [X(C6H10N4O4)] -0.7903503 -0.1312535 1.0355721 @ 0.000282083 0.000041128 0.000166564 -0.000051700 -0.000007152 -0.000008381 -0.000071398 -0.000020765 -0.000026233 -0.000299907 -0.000051924 0.000145058 -0.000200145 -0.000000225 0.000007150 -0.000098680 -0.000092118 0.000013866 -0.000005917 -0.000036802 0.000091870 -0.000000580 0.000037897 0.000078009 0.000234784 0.000061791 -0.000034833 0.000169946 0.000005052 -0.000065147 -0.000274943 -0.000005011 -0.000272538 0.000290352 0.000032578 -0.000150237 0.000038313 -0.000027396 -0.000053252 -0.000004492 0.000056000 -0.000048574 -0.000023161 -0.000012368 0.000021056 -0.000020922 0.000004206 0.000024933 -0.000042955 -0.000049464 0.000003643 -0.000059159 0.000029144 -0.000004395 -0.000002102 -0.000016222 0.000024203 0.000033500 0.000011123 0.000029609 0.000033244 0.000003636 0.000037943 -0.000010500 0.000014446 0.000028579 0.000043552 0.000018986 -0.000003014 0.000040788 0.000003461 -0.000005878 192.08859999999993 AuxInfo=1/0/N:13,14,9,10,12,11,7,8,5,6,2,3,4,1/E:(1,2)(3,4)(7,8)(9,10)(11,12)/CRV:5.3,6.3,13.1,14.1/rA:24O1OOO1NNNNCCC3C3CCHHHHHHHHHH/rB:;;;;;;;s5s7;s6s8s9;s1s5s6;s4s7s8;s2s5;s3s6;s9;s10;s7;s8;s13;s13;s14;s14;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000106245 EM64L-G09RevD.01 4-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C6H10N4O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 192.08859999999993 0 1 AuxInfo=1/0/N:13,14,9,10,12,11,7,8,5,6,2,3,4,1/E:(1,2)(3,4)(7,8)(9,10)(11,12)/CRV:5.3,6.3,13.1,14.1/rA:24O1OOO1NNNNCCC3C3CCHHHHHHHHHH/rB:;;;;;;;s5s7;s6s8s9;s1s5s6;s4s7s8;s2s5;s3s6;s9;s10;s7;s8;s13;s13;s14;s14;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7146.inp" -scrdir="/scratch/" chk=000106245-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 000106245 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 16 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 0 0 0 0 0 0 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 (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| 0.000318 0.000109 0.070271 0.019415 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.974653e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 963.3831140488 160 376 160 53 53 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.08859999999993 AuxInfo=1/0/N:13,14,9,10,12,11,7,8,5,6,2,3,4,1/E:(1,2)(3,4)(7,8)(9,10)(11,12)/CRV:5.3,6.3,13.1,14.1/rA:24O1OOO1NNNNCCC3C3CCHHHHHHHHHH/rB:;;;;;;;s5s7;s6s8s9;s1s5s6;s4s7s8;s2s5;s3s6;s9;s10;s7;s8;s13;s13;s14;s14;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.833938 0.000000 3.839305 6.201956 0.000000 6.202172 6.434850 6.450157 0.000000 2.381102 2.437843 4.468463 4.577239 0.000000 2.381080 4.467050 2.437780 4.587627 2.260244 0.000000 4.606570 4.076176 5.531087 2.382846 2.485538 3.359343 0.000000 4.597028 5.526550 4.086615 2.382920 3.348143 2.485668 2.243023 0.000000 3.619497 3.183437 4.469194 3.612423 1.475543 2.401987 1.458465 2.386076 0.000000 3.619207 4.474111 3.184047 3.613195 2.401858 1.474743 2.386434 1.459348 1.589770 0.000000 1.261484 3.441993 3.444944 5.107374 1.404764 1.404783 3.444477 3.436092 2.405674 2.405291 0.000000 5.124272 5.379039 5.390273 1.254962 3.433671 3.442590 1.405837 1.405791 2.404311 2.405062 3.964541 0.000000 2.947574 1.469407 5.743458 5.476998 1.449404 3.651068 3.276461 4.672540 2.576691 3.812825 2.506547 4.467373 0.000000 2.948094 5.741221 1.469356 5.496011 3.651385 1.449610 4.686394 3.282038 3.812667 2.576247 2.507007 4.482398 4.968660 0.000000 4.263639 2.901005 4.866964 4.314110 2.116864 3.170842 2.126795 3.179723 1.103874 2.271336 3.131566 3.174636 2.836915 4.505430 0.000000 4.271583 4.886216 2.898329 4.307163 3.179611 2.116113 3.171603 2.127605 2.271474 1.103852 3.138351 3.168607 4.516964 2.832267 2.478855 0.000000 5.250990 4.089570 6.506662 2.687779 3.018757 4.296801 1.016636 3.204690 2.201346 3.375297 4.175242 2.115297 3.388553 5.659948 2.568326 4.094877 0.000000 5.239194 6.503740 4.104527 2.687135 4.285389 3.017362 3.204083 1.016683 3.375074 2.201789 4.165436 2.114619 5.645500 3.393380 4.103801 2.569579 4.116993 0.000000 2.508452 2.146237 5.912421 6.138851 2.063344 3.912383 4.124581 5.281155 3.445888 4.431602 2.562801 5.168306 1.105560 5.051217 3.842810 5.189685 4.283825 6.192874 0.000000 3.854968 2.035592 6.570036 5.109661 2.103783 4.318107 3.013025 4.808682 2.813494 4.231199 3.320909 4.275779 1.101468 5.698663 3.084697 5.010928 2.812821 5.806025 1.811609 0.000000 3.853138 6.569326 2.035226 5.136284 4.318454 2.104707 4.827708 3.021749 4.234462 2.813386 3.320404 4.296916 5.698218 1.101515 5.005494 3.075759 5.826588 2.819202 5.833149 6.291226 0.000000 2.507241 5.906713 2.146333 6.159287 3.912229 2.063432 5.298794 4.126599 4.432312 3.445077 2.562340 5.184031 5.050301 1.105571 5.177972 3.839805 6.212486 4.283567 4.888222 5.834666 1.811445 0.000000 3.571192 0.990928 5.889429 7.092920 2.759529 4.459414 4.753721 5.900360 3.649457 4.689515 3.400860 5.964774 2.025859 5.575100 3.365444 4.991769 4.913167 6.824629 2.345339 2.862948 6.508875 5.657761 0.000000 3.578975 5.886494 0.990913 7.103381 4.459744 2.758175 5.900274 4.760866 4.680656 3.648597 3.403956 5.971561 5.576820 2.025764 4.965773 3.365056 6.822172 4.925313 5.665313 6.509106 2.862811 2.346154 5.431546 0.000000 C6H10N4O4 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 0 192.08859999999993 AuxInfo=1/0/N:13,14,9,10,12,11,7,8,5,6,2,3,4,1/E:(1,2)(3,4)(7,8)(9,10)(11,12)/CRV:5.3,6.3,13.1,14.1/rA:24O1OOO1NNNNCCC3C3CCHHHHHHHHHH/rB:;;;;;;;s5s7;s6s8s9;s1s5s6;s4s7s8;s2s5;s3s6;s9;s10;s7;s8;s13;s13;s14;s14;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.7329789 0.6541080 0.3936428 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= 5460 NPrTT= 28290 LenC2= 5098 LenP2D= 17694. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 2.56D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 156 156 157 158 158 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -753.350705542142 -753.008174624945 0.342530917197 -753.569022490185 -0.560847865240 -753.653215131857 -0.084192641672 -753.670912994322 -0.017697862465 -753.673889557681 -0.002976563359 -753.674065110373 -0.000175552691 -753.674077882857 -0.000012772484 -753.674083135551 -0.000005252694 -753.674057305037 0.000025830515 -753.674057413014 -0.000000107977 -753.674057572281 -0.000000159267 -753.674057675965 -0.000000103684 -753.674057699772 -0.000000023807 -753.674057699934 -0.000000000162 -753.674057699966 -0.000000000033 -753.674057699979 -0.000000000013 -753.674057700 17 7.504646492763e+02 -3.691938613682e+03 1.224416792657e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137782. IVT= 97582 IEndB= 97582 NGot= 939524096 MDV= 856472875 LenX= 856472875 LenY= 856446834 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85047422. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 7.56D-15 1.33D-09 XBig12= 1.51D+02 5.11D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 7.56D-15 1.33D-09 XBig12= 8.09D+01 1.71D+00. 72 vectors produced by pass 2 Test12= 7.56D-15 1.33D-09 XBig12= 3.64D-01 9.00D-02. 72 vectors produced by pass 3 Test12= 7.56D-15 1.33D-09 XBig12= 4.16D-04 2.82D-03. 56 vectors produced by pass 4 Test12= 7.56D-15 1.33D-09 XBig12= 9.04D-08 2.72D-05. 9 vectors produced by pass 5 Test12= 7.56D-15 1.33D-09 XBig12= 9.14D-12 3.82D-07. 2 vectors produced by pass 6 Test12= 7.56D-15 1.33D-09 XBig12= 2.79D-15 4.43D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 355 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 101.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 119.865 -0.133 110.614 -1.662 0.113 73.783 209.100 -0.659 176.002 0.360 0.157 128.428 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1061.100S Wed Oct 4 16:28:46 2017 -18.78090 -18.78080 -18.75555 -18.74344 -14.04862 -14.04847 -14.03801 -14.03791 -10.04536 -10.04032 -10.01712 -10.01707 -9.99850 -9.99836 -0.99629 -0.97516 -0.95487 -0.95006 -0.92469 -0.87682 -0.86467 -0.81750 -0.71080 -0.67918 -0.64334 -0.60196 -0.59764 -0.54191 -0.51764 -0.50915 -0.50422 -0.46948 -0.46208 -0.46204 -0.44213 -0.43368 -0.42413 -0.39672 -0.39003 -0.38128 -0.37756 -0.36748 -0.36127 -0.30793 -0.30558 -0.26374 -0.25998 -0.24923 -0.24503 -0.23501 -0.23428 -0.22772 -0.21904 -0.02454 -0.00878 0.01717 0.02467 0.03912 0.06373 0.06458 0.07201 0.07666 0.09156 0.10540 0.10718 0.11341 0.13555 0.13692 0.14327 0.14693 0.15468 0.17695 0.18255 0.18811 0.20404 0.20985 0.22525 0.24540 0.24694 0.26560 0.26805 0.28368 0.28938 0.30216 0.32172 0.32928 0.33535 0.34637 0.35371 0.35391 0.37010 0.38058 0.39415 0.44578 0.44697 0.45760 0.45930 0.49338 0.52075 0.54994 0.55431 0.57664 0.58770 0.62492 0.63614 0.64704 0.66800 0.66930 0.70754 0.71247 0.72519 0.73982 0.76546 0.76832 0.79224 0.79735 0.80446 0.81570 0.82807 0.83137 0.85149 0.88579 0.89224 0.91338 0.92455 0.93136 0.96354 0.98263 1.00542 1.03489 1.05028 1.07073 1.09613 1.10101 1.12189 1.17955 1.23033 1.23795 1.32428 1.40404 1.45507 1.55198 1.62361 1.63918 1.65623 1.66551 22.32508 22.36068 22.45471 22.48214 22.50989 22.57234 31.43629 31.46324 31.46540 31.51378 41.45133 41.45407 41.53220 41.53871 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O N N N N C C C C C C H H H H H H H H H H -0.281386 -0.437172 -0.436859 -0.253026 -0.171065 -0.170997 -0.391907 -0.391295 -0.113312 -0.113802 0.289675 0.210235 -0.327247 -0.326580 0.288401 0.288417 0.336699 0.336212 0.252715 0.228756 0.228389 0.252797 0.351254 0.351097 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 O O O O N N N N C C C C C C -0.281386 -0.085918 -0.085762 -0.253026 -0.171065 -0.170997 -0.055209 -0.055082 0.175089 0.174615 0.289675 0.210235 0.154223 0.154606 0.00000 -8.55499741e-01 1.62064098e-02 9.91141099e-01 1.19865499e+02 -1.32787993e-01 1.10613834e+02 -1.66188329e+00 1.13409717e-01 7.37833317e+01 -7.7755 -0.0008 -0.0007 -0.0006 11.8713 14.2676 36.4453 41.2590 58.9977 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 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