Gaussian 09 GINC-KIMIK2022 CBGUSER 000264639 EM64L-G09RevD.01 26-Feb-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 144.08709999999996 0 1 AuxInfo=1/0/N:5,6,7,8,9,10,11,3,4,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)/CRV:6.3,7.3,10.1,11.1/rA:25O1O1NNCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s1s3s8;s2s4s9;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10271.inp" -scrdir="/scratch/" chk=000264639.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 000264639 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 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 10 22 23 11 24 25 6 7 12 13 8 14 15 9 16 17 10 18 19 11 20 21 1.2184 1.2184 1.3965 1.0084 1.0019 1.3965 1.0084 1.0019 1.5342 1.5342 1.1078 1.1078 1.5328 1.11 1.1076 1.5328 1.1076 1.11 1.5154 1.107 1.1132 1.5154 1.1132 1.107 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 22 11 11 24 6 6 6 7 7 12 5 5 5 8 8 14 5 5 5 9 9 16 6 6 6 10 10 18 7 7 7 11 11 20 1 1 3 2 2 4 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 22 23 23 24 25 25 7 12 13 12 13 13 8 14 15 14 15 15 9 16 17 16 17 17 10 18 19 18 19 19 11 20 21 20 21 21 3 8 8 4 9 9 119.7643 123.4943 116.5679 119.7649 123.4976 116.5694 111.0717 110.0246 109.9113 109.9112 110.0248 105.7633 111.162 109.9567 110.0065 109.4803 110.2073 105.8925 111.1619 110.0079 109.9569 110.2055 109.4804 105.8926 110.9535 110.9988 110.0351 111.3542 107.8839 105.4208 110.9505 110.035 110.9976 107.8813 111.3582 105.424 119.4934 124.2053 116.296 119.4933 124.2046 116.2969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 23 23 24 24 25 25 7 7 7 12 12 12 13 13 13 6 6 6 12 12 12 13 13 13 5 5 5 14 14 14 15 15 15 5 5 5 16 16 16 17 17 17 6 6 18 18 19 19 7 7 20 20 21 21 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 1 8 1 8 2 9 2 9 8 14 15 8 14 15 8 14 15 9 16 17 9 16 17 9 16 17 10 18 19 10 18 19 10 18 19 11 20 21 11 20 21 11 20 21 1 3 1 3 1 3 2 4 2 4 2 4 2.0464 -178.7543 177.091 -3.7097 2.0151 -178.7771 177.137 -3.6552 179.9579 -58.6421 57.6052 58.0284 179.4284 -64.3243 -58.0462 63.3539 179.6012 179.9369 57.5855 -58.6629 -58.0675 179.5811 63.3326 58.007 -64.3444 179.4072 177.1035 -58.5192 57.7853 55.4253 179.8026 -63.8929 -60.6601 63.7173 -179.9783 177.0732 57.7602 -58.5474 -60.6899 179.9971 63.6895 55.3947 -63.9183 179.7741 -101.2864 79.5563 134.5383 -44.619 19.314 -159.8433 -101.2751 79.5586 19.3217 -159.8446 134.5505 -44.6158 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 150 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 25 25 25 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= 4465 NPrTT= 22428 LenC2= 4001 LenP2D= 13591. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.75D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00252 0.00314 0.00328 0.00333 0.00555 0.01400 0.01721 0.01738 0.01812 0.03473 0.03493 0.03501 0.03511 0.03568 0.04213 0.04397 0.04797 0.04810 0.04875 0.05436 0.05447 0.08227 0.08299 0.08317 0.09029 0.09318 0.12018 0.12193 0.12312 0.12860 0.12901 0.15157 0.16000 0.16000 0.16080 0.19876 0.21902 0.21911 0.22062 0.22577 0.24655 0.25014 0.25041 0.26628 0.29039 0.29058 0.29176 0.30647 0.30828 0.31768 0.32275 0.32295 0.32596 0.32684 0.32831 0.32857 0.32859 0.32925 0.33259 0.33416 0.44174 0.46207 0.46236 0.47363 0.47409 0.52498 0.83596 0.96107 RFO step: Lambda=-3.00960752D-08. 1 2 0.00083484 0.00000065 0.00000037 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 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 2.39327 2.39329 2.62306 1.92791 1.92393 2.62304 1.92791 1.92393 2.91795 2.91795 2.09925 2.09925 2.92178 2.09022 2.09420 2.92191 2.09423 2.09022 2.90035 2.09298 2.09625 2.90025 2.09622 2.09296 2.06864 2.13190 2.08259 2.06859 2.13199 2.08256 1.96374 1.91695 1.90356 1.90354 1.91687 1.85609 1.96561 1.92503 1.91353 1.88669 1.91090 1.85885 1.96554 1.91352 1.92500 1.91094 1.88671 1.85892 1.95568 1.93148 1.89959 1.93999 1.86714 1.86616 1.95552 1.89949 1.93142 1.86709 1.94022 1.86630 2.12150 2.14221 2.01934 2.12150 2.14201 2.01954 -0.01240 3.11196 3.11824 -0.04059 -0.01195 3.11223 3.11880 -0.04020 3.09003 -1.08375 0.95780 0.96606 3.07548 -1.16616 -1.06168 1.04773 3.08928 3.08994 0.95773 -1.08388 -1.06168 3.08930 1.04769 0.96601 -1.16620 3.07537 2.95461 -1.15260 0.89326 0.82340 2.99937 -1.23795 -1.19486 0.98111 3.02697 2.95552 0.89439 -1.15155 -1.19401 3.02805 0.98211 0.82438 -1.23675 3.00050 -0.74940 2.40965 -2.92065 0.23840 1.33114 -1.79300 -0.75391 2.40533 1.32639 -1.79756 -2.92514 0.23410 -0.00006 -0.00006 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00005 0.00000 -0.00001 -0.00004 0.00000 -0.00001 -0.00003 -0.00002 0.00000 0.00000 0.00012 -0.00002 -0.00001 0.00013 -0.00001 -0.00002 -0.00008 -0.00001 0.00001 -0.00009 0.00001 0.00000 -0.00005 0.00008 -0.00002 -0.00004 0.00007 -0.00002 -0.00002 -0.00002 0.00004 0.00004 -0.00002 -0.00002 -0.00005 0.00009 0.00002 -0.00012 0.00000 0.00006 -0.00005 0.00002 0.00009 0.00000 -0.00012 0.00007 -0.00004 0.00000 -0.00014 0.00014 0.00006 -0.00002 -0.00006 -0.00014 -0.00001 0.00005 0.00015 0.00000 -0.00001 -0.00015 0.00016 0.00000 -0.00016 0.00016 0.00017 -0.00002 0.00011 -0.00008 -0.00003 0.00024 -0.00011 0.00016 0.00049 0.00037 0.00051 0.00047 0.00035 0.00049 0.00048 0.00035 0.00050 0.00048 0.00050 0.00035 0.00047 0.00049 0.00034 0.00046 0.00048 0.00032 0.00078 0.00092 0.00082 0.00078 0.00092 0.00082 0.00077 0.00091 0.00081 0.00080 0.00086 0.00095 0.00079 0.00085 0.00094 0.00081 0.00087 0.00096 -0.00060 -0.00041 -0.00067 -0.00048 -0.00076 -0.00057 -0.00056 -0.00083 -0.00073 -0.00100 -0.00063 -0.00090 -0.00007 -0.00007 0.00000 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00004 0.00004 -0.00001 -0.00001 -0.00004 0.00001 -0.00002 -0.00007 -0.00003 0.00000 0.00003 0.00001 0.00001 0.00006 0.00002 0.00001 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00002 -0.00004 0.00000 0.00003 0.00004 0.00001 -0.00004 -0.00004 0.00001 0.00001 -0.00004 0.00002 0.00006 -0.00003 0.00000 0.00002 0.00001 -0.00003 0.00004 0.00004 0.00007 -0.00009 0.00000 0.00000 -0.00002 0.00008 -0.00008 0.00008 0.00001 -0.00004 -0.00006 0.00006 0.00000 -0.00006 0.00004 0.00004 -0.00008 0.00006 -0.00001 0.00026 0.00019 -0.00001 -0.00010 0.00017 0.00009 -0.00003 -0.00011 -0.00003 -0.00005 -0.00013 -0.00005 -0.00002 -0.00009 -0.00002 -0.00008 -0.00007 -0.00013 -0.00007 -0.00007 -0.00013 -0.00010 -0.00009 -0.00015 0.00007 0.00015 0.00011 0.00012 0.00020 0.00015 0.00007 0.00014 0.00010 -0.00005 -0.00006 0.00001 -0.00005 -0.00007 0.00000 -0.00003 -0.00004 0.00003 -0.00041 -0.00034 -0.00053 -0.00046 -0.00050 -0.00043 0.00044 0.00053 0.00040 0.00049 0.00032 0.00041 -0.00006 -0.00006 -0.00005 -0.00002 -0.00002 -0.00004 -0.00002 -0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00008 -0.00002 -0.00003 0.00006 -0.00003 -0.00002 -0.00005 0.00000 0.00002 -0.00003 0.00003 0.00001 -0.00005 0.00010 -0.00005 -0.00003 0.00008 -0.00005 -0.00006 -0.00002 0.00007 0.00007 -0.00001 -0.00006 -0.00009 0.00010 0.00003 -0.00016 0.00001 0.00012 -0.00008 0.00002 0.00010 0.00001 -0.00016 0.00011 0.00000 0.00007 -0.00023 0.00013 0.00006 -0.00004 0.00002 -0.00021 0.00007 0.00007 0.00011 -0.00006 0.00005 -0.00015 0.00010 0.00004 -0.00012 0.00008 0.00023 -0.00003 0.00037 0.00011 -0.00003 0.00014 0.00007 0.00024 0.00046 0.00026 0.00048 0.00042 0.00022 0.00044 0.00046 0.00026 0.00048 0.00040 0.00043 0.00022 0.00039 0.00042 0.00021 0.00036 0.00038 0.00018 0.00085 0.00107 0.00093 0.00090 0.00112 0.00097 0.00084 0.00106 0.00091 0.00075 0.00080 0.00096 0.00074 0.00078 0.00095 0.00079 0.00083 0.00099 -0.00101 -0.00075 -0.00120 -0.00094 -0.00126 -0.00100 -0.00012 -0.00030 -0.00033 -0.00051 -0.00031 -0.00049 2.39321 2.39323 2.62302 1.92789 1.92391 2.62300 1.92790 1.92392 2.91796 2.91797 2.09924 2.09923 2.92186 2.09021 2.09417 2.92197 2.09419 2.09020 2.90030 2.09298 2.09627 2.90022 2.09625 2.09296 2.06860 2.13200 2.08254 2.06856 2.13207 2.08251 1.96367 1.91694 1.90364 1.90361 1.91687 1.85603 1.96552 1.92513 1.91356 1.88653 1.91092 1.85897 1.96546 1.91354 1.92510 1.91094 1.88655 1.85903 1.95568 1.93155 1.89935 1.94012 1.86720 1.86612 1.95553 1.89928 1.93149 1.86715 1.94034 1.86623 2.12155 2.14206 2.01944 2.12154 2.14189 2.01962 -0.01217 3.11194 3.11861 -0.04047 -0.01198 3.11237 3.11887 -0.03996 3.09048 -1.08349 0.95828 0.96648 3.07569 -1.16572 -1.06123 1.04799 3.08976 3.09034 0.95816 -1.08366 -1.06129 3.08972 1.04790 0.96636 -1.16581 3.07555 2.95547 -1.15152 0.89419 0.82430 3.00050 -1.23698 -1.19403 0.98217 3.02788 2.95627 0.89519 -1.15058 -1.19327 3.02883 0.98306 0.82516 -1.23592 3.00149 -0.75041 2.40890 -2.92185 0.23746 1.32988 -1.79400 -0.75403 2.40502 1.32606 -1.79807 -2.92545 0.23361 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000012 0.003679 0.000835 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.125647e-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 R21 R22 R23 R24 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 10 22 23 11 24 25 6 7 12 13 8 14 15 9 16 17 10 18 19 11 20 21 1.2665 1.2665 1.3881 1.0202 1.0181 1.3881 1.0202 1.0181 1.5441 1.5441 1.1109 1.1109 1.5461 1.1061 1.1082 1.5462 1.1082 1.1061 1.5348 1.1076 1.1093 1.5347 1.1093 1.1075 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 10 22 11 11 24 6 6 6 7 7 12 5 5 5 8 8 14 5 5 5 9 9 16 6 6 6 10 10 18 7 7 7 11 11 20 1 1 3 2 2 4 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 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0.0|-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 22 22 23 23 24 24 25 25 7 7 7 12 12 12 13 13 13 6 6 6 12 12 12 13 13 13 5 5 5 14 14 14 15 15 15 5 5 5 16 16 16 17 17 17 6 6 18 18 19 19 7 7 20 20 21 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 10 10 10 10 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 1 8 1 8 2 9 2 9 8 14 15 8 14 15 8 14 15 9 16 17 9 16 17 9 16 17 10 18 19 10 18 19 10 18 19 11 20 21 11 20 21 11 20 21 1 3 1 3 1 3 2 4 2 4 2 -0.7104 178.3024 178.6617 -2.3254 -0.6846 178.3176 178.6943 -2.3035 177.0454 -62.0942 54.878 55.3514 176.2117 -66.816 -60.8299 60.0305 177.0028 177.0404 54.8742 -62.1018 -60.8298 177.004 60.028 55.348 -66.8182 176.2058 169.287 -66.0389 51.1803 47.1774 171.8515 -70.9293 -68.4607 56.2134 173.4326 169.3387 51.2447 -65.9789 -68.4115 173.4945 56.2709 47.2334 -70.8605 171.9158 -42.9374 138.0627 -167.3409 13.6592 76.2685 -102.7314 -43.1958 137.815 75.9965 -102.9928 -167.5981 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 144.08709999999996 AuxInfo=1/0/N:5,6,7,8,9,10,11,3,4,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)/CRV:6.3,7.3,10.1,11.1/rA:25O1O1NNCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s1s3s8;s2s4s9;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.107786 0.000000 2.260529 8.621096 0.000000 8.621456 2.260518 8.675409 0.000000 4.673083 4.672817 4.574748 4.574922 0.000000 3.344066 5.792851 3.187608 5.599687 1.534178 0.000000 5.793041 3.343939 5.599662 3.187588 1.534178 2.529800 0.000000 2.420069 7.113711 2.474208 6.965805 2.529997 1.532760 3.892315 0.000000 7.113900 2.420073 6.965747 2.474213 2.529996 3.892315 1.532761 5.059990 0.000000 1.218373 8.280905 1.396503 8.055721 3.873395 2.511388 5.040689 1.515402 6.364116 0.000000 8.281103 1.218378 8.055598 1.396486 3.873358 5.040648 2.511350 6.364082 1.515409 7.551864 0.000000 5.137742 4.746895 4.703232 5.106731 1.107829 2.178292 2.176840 2.763399 2.761948 4.185542 4.153339 0.000000 4.747326 5.137508 5.106583 4.703663 1.107825 2.176840 2.178292 2.761780 2.763229 4.153420 4.185557 1.766741 0.000000 3.195144 6.045297 3.548852 5.464776 2.179088 1.110050 2.767305 2.171720 4.190968 2.719268 5.179213 3.098235 2.538588 0.000000 3.754299 5.709367 2.939090 5.808312 2.177875 1.107580 2.758788 2.179193 4.186029 2.771235 5.146437 2.546209 3.095484 1.769825 0.000000 5.709450 3.754451 5.808295 2.939254 2.177891 2.758652 1.107578 4.185838 2.179171 5.146376 2.771398 3.095495 2.546364 2.531723 3.075070 0.000000 6.045566 3.194757 5.464915 3.548443 2.179091 2.767475 1.110049 4.191194 2.171722 5.179399 2.718978 2.538449 3.098234 3.103035 2.532057 1.769825 0.000000 3.211428 7.185044 2.688868 7.346808 2.781630 2.188793 4.207687 1.106983 5.201889 2.177966 6.560268 2.553590 3.102817 3.100736 2.557843 4.746282 4.408461 0.000000 2.566208 7.428449 3.363039 7.052454 2.763378 2.181183 4.190490 1.113160 5.180902 2.138134 6.559881 3.087133 2.529122 2.538447 3.102081 4.391937 4.737854 1.766313 0.000000 7.428543 2.566177 7.052313 3.363016 2.763175 4.190466 2.181183 5.180865 1.113161 6.559846 2.138107 2.529083 3.086541 4.737632 4.392196 3.102064 2.538619 5.082672 5.359885 0.000000 7.185279 3.211511 7.346800 2.688924 2.781826 4.207695 2.188765 5.201925 1.106965 6.560347 2.178010 3.103417 2.553629 4.408144 4.746455 2.557608 3.100711 5.401769 5.082751 1.766337 0.000000 2.504043 9.476565 1.008429 9.482489 5.523043 4.079728 6.476589 3.403977 7.886759 2.089349 8.919770 5.699399 6.038706 4.276938 3.782177 6.597639 6.297356 3.666686 4.195099 8.013094 8.276828 0.000000 3.176631 8.158959 1.001863 8.462258 4.402263 3.167603 5.353004 2.673305 6.663463 2.120886 7.714544 4.353027 5.093671 3.755846 2.664824 5.714243 5.072320 2.580394 3.708274 6.632555 7.158654 1.710086 0.000000 9.477099 2.504032 9.482655 1.008440 5.523282 6.476757 4.079832 7.886935 3.403996 8.920048 2.089348 6.038825 5.699891 6.297427 6.597802 3.782571 4.276654 8.276930 8.013333 4.195051 3.666694 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-0.10346 -0.01067 0.03436 -0.01342 -0.01598 -0.00936 -0.02844 0.06502 -0.03109 0.00728 0.12799 -0.09466 -0.04873 0.09104 0.11480 0.19781 0.16608 0.06426 0.08495 -0.05913 0.00007 -0.07931 -0.03442 -0.00134 0.01731 -0.20977 0.20619 -0.04342 0.04830 -0.19251 -0.23645 -0.51920 -0.52063 -0.24149 0.04017 -0.37778 0.00688 0.13757 0.13263 0.56361 -0.01785 -0.55736 0.23319 -0.04487 -0.13766 -0.15757 -0.34760 -0.20197 0.14018 -0.24011 -0.29676 0.15942 0.10210 0.11296 0.00903 0.00847 -0.00615 0.00513 0.00238 0.00808 0.00593 0.00011 0.00058 0.00427 -0.00462 -0.00005 0.00040 0.00086 0.00001 -0.00085 -0.00059 -0.00028 -0.00001 0.00018 -0.00004 -0.00015 0.00581 -0.00911 0.01009 -0.00941 0.00416 0.00565 -0.00055 -0.01095 -0.03045 -0.04074 -0.05244 -0.08561 0.08906 -0.01136 0.01284 0.02499 0.00207 0.02039 0.00633 -0.04517 0.07118 0.01498 -0.03181 0.04483 0.01563 0.00260 0.03698 0.01037 0.00213 -0.00160 0.06783 0.06274 -0.02408 -0.02470 0.75449 -0.85729 0.15015 -0.25177 0.62571 -0.87080 0.70247 -0.39130 0.98031 0.14368 -0.32392 -0.42001 -0.21198 -0.22792 0.21774 0.27125 -0.10616 -0.14001 0.34827 -0.52350 -0.06001 0.17466 -0.30951 -0.30898 -0.16405 0.58245 0.10926 -0.06430 -0.72024 -0.16878 0.10351 -0.37171 0.09068 -0.29257 -0.01482 -0.11608 -0.34587 -0.07507 0.12103 -0.21125 -0.00533 0.22943 0.27781 0.49889 0.52912 0.15630 0.19950 -0.08271 0.11837 -0.16622 -0.30395 -0.20002 -0.14003 1.54935 -1.52004 0.49007 -0.04559 0.35542 0.79637 0.79921 0.84770 0.45493 -0.42219 0.63073 -0.71095 -0.13752 -0.33249 -0.18547 0.48030 0.06888 0.25384 -0.13951 0.02802 -0.16205 0.06491 0.26199 0.20896 0.42333 0.31559 0.01590 -0.12328 -0.11724 0.02264 0.03047 -0.01086 -0.00354 -0.00793 -0.00993 0.00613 -0.02927 -0.02992 -0.00599 0.00594 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 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 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 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 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|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13243 0.85928 0.97112 0.82670 1.17353 1.13378 1.10866 0.37535 0.39063 0.24672 1.13243 0.85928 0.97112 0.82670 1.17420 1.13191 1.10986 0.37549 0.38960 0.24761 1.15914 0.83130 0.82861 0.70967 1.05304 1.11563 0.97910 0.33555 0.43092 0.17284 1.15914 0.83130 0.82861 0.70966 1.05257 1.11675 0.97847 0.33475 0.43266 0.17191 1.17429 0.81421 0.72496 0.61131 0.86293 0.88085 0.91858 0.04006 0.13287 0.18792 1.17429 0.81423 0.72521 0.61343 0.85338 0.88349 0.92441 0.05069 0.13133 0.22654 1.17429 0.81423 0.72521 0.61343 0.85342 0.88354 0.92432 0.05077 0.13129 0.22646 1.17423 0.81418 0.72625 0.63853 0.86668 0.88710 0.93787 0.08040 0.13943 0.23882 1.17423 0.81418 0.72625 0.63852 0.86665 0.88698 0.93802 0.08042 0.13900 0.23925 1.17456 0.81399 0.79376 0.24013 0.85088 0.78951 0.84409 0.13130 0.14016 0.03353 1.17456 0.81399 0.79376 0.24013 0.85132 0.78915 0.84401 0.13125 0.14049 0.03326 0.51409 0.28512 0.51409 0.28514 0.51175 0.26220 0.51476 0.28048 0.51476 0.28047 0.51175 0.26219 0.51102 0.27063 0.50613 0.25918 0.50613 0.25919 0.51103 0.27062 0.49478 0.17450 0.50317 0.19180 0.49478 0.17450 0.50317 0.19179 0.0022 -0.1139 -0.0012 0.1139 -79.7973 -64.0016 -75.7944 0.1508 -34.4207 0.0111 -6.5995 9.1962 -2.5966 0.1508 -34.4207 0.0111 0.8265 -54.3369 0.4673 -0.0606 -60.5763 0.0694 0.5005 -18.6227 0.1535 10.1401 -4295.2754 -263.8150 -416.8450 2.0301 -924.7297 -0.8122 -0.0115 -426.1856 0.2050 -686.0342 -962.9960 -99.7648 0.5158 -93.7592 0.0278 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.08709999999996 AuxInfo=1/0/N:5,6,7,8,9,10,11,3,4,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)/CRV:6.3,7.3,10.1,11.1/rA:25O1O1NNCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s1s3s8;s2s4s9;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.113338 0.000000 2.317426 8.901411 0.000000 8.897250 2.317429 9.909324 0.000000 4.398273 4.399055 4.987757 4.986826 0.000000 2.965548 5.370364 3.697024 6.235981 1.544113 0.000000 5.368908 2.966722 6.237651 3.695619 1.544112 2.567972 0.000000 2.462112 6.770995 2.475896 7.538082 2.571268 1.546141 3.948547 0.000000 6.769855 2.461940 7.539352 2.475990 2.571257 3.948564 1.546206 5.142523 0.000000 1.266462 7.890174 1.388065 8.759731 3.926557 2.555011 5.119359 1.534801 6.457038 0.000000 7.888341 1.266475 8.761659 1.388054 3.926501 5.119277 2.554878 6.457008 1.534747 7.672938 0.000000 4.988959 4.560946 5.081439 5.283876 1.110877 2.186847 2.176903 2.786016 2.817212 4.262555 4.166956 0.000000 4.560810 4.989443 5.283488 5.080038 1.110874 2.176919 2.186783 2.817270 2.785872 4.166732 4.262178 1.778401 0.000000 2.584240 5.619607 4.006982 6.316750 2.189207 1.106099 2.841014 2.162545 4.256130 2.678985 5.320634 3.105366 2.517450 0.000000 3.294697 5.170227 3.793965 6.427887 2.182327 1.108204 2.774894 2.182164 4.238952 2.869527 5.186312 2.565642 3.094556 1.774266 0.000000 5.168509 3.296620 6.429187 3.790801 2.182326 2.774857 1.108217 4.238862 2.182253 5.186152 2.868996 3.094550 2.565582 2.595714 3.044112 0.000000 5.617803 2.585745 6.319537 4.006279 2.189180 2.841045 1.106097 4.256131 2.162617 5.321008 2.679243 2.517384 3.105299 3.236285 2.595798 1.774325 0.000000 3.348164 6.904501 2.560065 7.810639 2.882943 2.196795 4.284769 1.107556 5.350222 2.192973 6.663357 2.651996 3.265812 3.088305 2.506406 4.810029 4.444564 0.000000 2.862532 7.127525 3.054476 7.561008 2.738416 2.174554 4.207917 1.109289 5.196014 2.140212 6.622102 3.001334 2.527117 2.557264 3.089346 4.454777 4.757284 1.781141 0.000000 7.126927 2.860469 7.562706 3.056445 2.738778 4.208156 2.174531 5.196449 1.109272 6.622600 2.140113 2.527388 3.001943 4.757537 4.454804 3.089401 2.556765 5.179255 5.251764 0.000000 6.903345 3.348495 7.810386 2.559972 2.882376 4.284355 2.196800 5.349578 1.107545 6.662642 2.193088 3.264995 2.651168 4.444351 4.809774 2.506802 3.088380 5.669524 5.178159 1.781209 0.000000 2.544582 9.726286 1.020206 10.766857 5.903182 4.530901 7.087677 3.413225 8.441308 2.078469 9.623143 6.063117 6.186646 4.681542 4.565133 7.185659 7.141704 3.577692 3.934265 8.519074 8.704223 0.000000 3.238684 8.954642 1.018099 10.008144 5.059849 3.960951 6.377088 2.647534 7.577530 2.113579 8.828915 4.928938 5.392651 4.506370 4.010134 6.734030 6.414176 2.292150 3.214639 7.451480 7.894813 1.759180 0.000000 9.721823 2.544535 10.767161 1.020209 5.902298 7.086020 4.529564 8.440056 3.413268 9.621218 2.078431 6.187090 6.061756 7.138856 7.184378 4.562036 4.680875 8.704500 8.517401 3.935872 3.577681 11.606028 10.875332 0.000000 8.949445 3.238728 10.006670 1.018102 5.058475 6.374589 3.959029 7.575567 2.647805 8.825864 2.113622 5.393107 4.926988 6.410157 6.731978 4.005848 4.505290 7.894811 7.449089 3.217853 2.291920 10.873355 10.115972 1.759165 0.000000 3.8922689 0.2623274 0.2619088 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= 134 134 134 134 134 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 4465 NPrTT= 22428 LenC2= 3945 LenP2D= 13395. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 2.09D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 133 133 133 133 133 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -534.102820398441 -534.027418873871 0.075401524569 -534.335565912291 -0.308147038420 -534.343358579314 -0.007792667023 -534.434088827583 -0.090730248269 -534.447295012394 -0.013206184811 -534.447971525015 -0.000676512621 -534.447991204457 -0.000019679442 -534.447780569207 0.000210635250 -534.447780328714 0.000000240493 -534.447780679144 -0.000000350430 -534.447780693666 -0.000000014521 -534.447780701823 -0.000000008157 -534.447780702002 -0.000000000180 -534.447780702001 0.000000000002 -534.447780702 15 5.323827934071e+02 -2.417832828543e+03 7.663379130129e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418564. IVT= 77388 IEndB= 77388 NGot= 939524096 MDV= 893448273 LenX= 893448273 LenY= 893428788 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.62183652e-04 -4.48110362e-02 -4.56839749e-04 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 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.022306144 -0.008318323 -0.066536719 0.022310988 -0.008899121 0.066451980 0.006235570 0.002688434 -0.000709956 -0.006219124 0.002668101 0.000732936 0.000005774 -0.003989426 -0.000015637 0.002495517 -0.000655147 -0.000573128 -0.002496726 -0.000671508 0.000561255 -0.001301742 0.010214565 -0.003168078 0.001276786 0.010172935 0.003279792 0.005184054 0.005903246 0.054595348 -0.005192885 0.006412460 -0.054528859 -0.000000378 -0.000425757 0.001767113 0.000001341 -0.000397603 -0.001773611 -0.000174428 0.001632135 0.000385233 0.000745691 0.000356569 0.001309938 -0.000744576 0.000376408 -0.001309519 0.000170272 0.001628983 -0.000369335 0.000123431 -0.002595769 0.002909967 -0.001107673 -0.005760437 0.002132511 0.001119126 -0.005740005 -0.002188958 -0.000111523 -0.002554005 -0.002938931 -0.007783085 -0.005188761 -0.006015971 0.007791628 0.004127730 0.013814333 0.007782751 -0.005225199 0.005965132 -0.007804646 0.004239495 -0.013776836 0.066536719 0.015203168 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -534.459972415529 -534.460036529147 -0.000064113618 -534.460036804366 -0.000000275219 -534.460036823195 -0.000000018829 -534.460036841668 -0.000000018473 -534.460036842574 -0.000000000906 -534.460036842630 -0.000000000056 -534.460036842634 -0.000000000004 -534.460036843 8 5.318391236373e+02 -2.402108440608e+03 7.590702733635e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418564. IVT= 77388 IEndB= 77388 NGot= 939524096 MDV= 893448273 LenX= 893448273 LenY= 893428788 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= 9591 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 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 -18.728013 -18.727977 -14.022180 -14.022174 -10.002410 -10.002386 -9.907796 -9.907775 -9.893438 -9.891572 -9.891540 -0.940515 -0.940485 -0.825019 -0.825002 -0.732752 -0.700308 -0.644772 -0.580455 -0.537779 -0.520145 -0.516781 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2.923747 2.613761 2.780861 2.846923 3.133331 3.156975 3.038773 2.842791 2.961371 3.046953 2.696303 2.651395 2.562967 2.882209 2.613877 2.640776 2.665520 2.672465 2.675947 2.804005 3.002632 3.309706 3.036150 2.781228 5.132120 5.128819 57.409439 57.404378 57.410155 57.407013 57.393099 57.381058 57.371498 80.074676 80.074537 105.845839 105.845640 5.318391236373D+02 PT1347.300S 2018-02-26T16:46:12.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O N N C C C C C C C H H H H H H H H H H H H H H -0.218206 -0.218206 -0.615810 -0.615820 -0.347976 -0.396991 -0.396954 -0.503499 -0.503520 0.188094 0.188092 0.200790 0.200774 0.226051 0.204759 0.204770 0.226053 0.218350 0.234693 0.234683 0.218343 0.330721 0.305035 0.330729 0.305043 0.00000 -10.00239 -9.90780 -9.90778 -9.89344 -9.89157 -9.89154 -0.94051 -0.94048 -0.82502 -0.82500 -0.73275 -0.70031 -0.64477 -0.58046 -0.53778 -0.52015 -0.51678 -0.48937 -0.48560 -0.43700 -0.42085 -0.41957 -0.39653 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6PX 6PY 6PZ 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 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 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 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|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13252 0.85920 0.97382 0.85114 1.29359 1.04282 1.04162 0.46374 0.30468 0.29951 1.13252 0.85920 0.97381 0.85111 1.29349 1.04256 1.04197 0.46365 0.30350 0.30084 1.15916 0.83128 0.82835 0.72277 0.98752 1.08718 1.05936 0.22784 0.38197 0.33330 1.15916 0.83128 0.82837 0.72272 0.98766 1.08601 1.06038 0.22808 0.37986 0.33517 1.17431 0.81424 0.72378 0.61913 0.86134 0.87842 0.91320 0.04697 0.14668 0.17908 1.17429 0.81426 0.72414 0.62101 0.83864 0.88176 0.93834 0.03122 0.12332 0.22658 1.17429 0.81426 0.72415 0.62102 0.83871 0.88179 0.93819 0.03132 0.12328 0.22658 1.17427 0.81420 0.72685 0.64071 0.86769 0.88956 0.91868 0.09749 0.16532 0.21628 1.17427 0.81420 0.72686 0.64067 0.86758 0.88934 0.91902 0.09733 0.16478 0.21680 1.17463 0.81409 0.79372 0.24733 0.86618 0.79773 0.78697 0.09997 0.10997 0.08211 1.17463 0.81409 0.79372 0.24738 0.86639 0.79846 0.78605 0.10035 0.10908 0.08262 0.51373 0.29959 0.51373 0.29963 0.50951 0.24785 0.51315 0.28067 0.51315 0.28072 0.50953 0.24786 0.51387 0.28145 0.50776 0.26010 0.50776 0.26017 0.51389 0.28157 0.48809 0.17880 0.49361 0.19449 0.48810 0.17879 0.49361 0.19448 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O N N C C C C C C C H H H H H H H H H H H H H H -0.262630 -0.262661 -0.618735 -0.618686 -0.357140 -0.373576 -0.373584 -0.511046 -0.510829 0.227310 0.227226 0.186679 0.186637 0.242636 0.206181 0.206136 0.242616 0.204681 0.232139 0.232073 0.204547 0.333109 0.311901 0.333109 0.311906 0.00000 -5.53655382e-03 1.94168263e+00 5.25261074e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0141 4.9353 0.0134 4.9353 -45.5898 -69.3560 -72.8068 0.1047 -26.7657 -0.0385 16.9944 -6.7719 -10.2226 0.1047 -26.7657 -0.0385 -0.4124 -24.6068 0.6703 0.2365 53.5878 0.1674 0.3725 4.0039 0.1151 9.3978 -3098.1058 -262.6117 -266.3402 0.9258 -677.4094 -1.9767 -0.4382 -230.1992 -0.3798 -841.2740 -886.0342 -83.9617 -0.5624 -90.4297 -0.8827 0 -534.4600368 6.171E-9 1.94E-5 12.63494,-5.0347094,-7.6002306,0.077809,-19.8996525,-0.0285973 C01 [X(C7H14N2O2)] -0.0055366 1.9416826 0.0052526 @ 0.000010790 0.000057405 0.000027539 -0.000015602 0.000038348 -0.000049074 0.000016507 -0.000000299 -0.000006047 -0.000016269 -0.000006227 0.000001306 -0.000001178 0.000031089 -0.000000896 0.000029522 -0.000044344 0.000001601 -0.000025589 -0.000036846 0.000000825 -0.000027391 -0.000013839 -0.000001837 0.000009318 -0.000032633 -0.000010998 -0.000031295 -0.000059874 0.000016957 0.000046089 -0.000021858 0.000030607 -0.000002084 0.000002913 -0.000009080 0.000001560 0.000002174 0.000008142 -0.000014555 0.000013834 -0.000001738 -0.000001721 0.000010846 -0.000002058 0.000000806 0.000010182 0.000004668 0.000015075 0.000013630 0.000002020 0.000001188 0.000014379 -0.000006717 0.000019547 0.000001105 -0.000008387 -0.000012485 0.000006987 0.000003554 -0.000001492 0.000009942 0.000002421 0.000009554 0.000007019 0.000006254 -0.000009104 -0.000002814 -0.000007704 -0.000008182 0.000006981 -0.000005514 0.000006991 -0.000008100 0.000004155 144.08709999999996 AuxInfo=1/0/N:5,6,7,8,9,10,11,3,4,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)/CRV:6.3,7.3,10.1,11.1/rA:25O1O1NNCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s1s3s8;s2s4s9;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000264639 EM64L-G09RevD.01 26-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C7H14N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 144.08709999999996 0 1 AuxInfo=1/0/N:5,6,7,8,9,10,11,3,4,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)/CRV:6.3,7.3,10.1,11.1/rA:25O1O1NNCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s1s3s8;s2s4s9;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11040.inp" -scrdir="/scratch/" chk=000264639-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 000264639 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 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000091 0.000030 0.047555 0.016518 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.037249e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 576.7390038836 138 320 138 43 43 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 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.08709999999996 AuxInfo=1/0/N:5,6,7,8,9,10,11,3,4,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)/CRV:6.3,7.3,10.1,11.1/rA:25O1O1NNCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s1s3s8;s2s4s9;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.113338 0.000000 2.317425 8.901410 0.000000 8.897250 2.317430 9.909323 0.000000 4.398274 4.399056 4.987756 4.986826 0.000000 2.965548 5.370364 3.697024 6.235981 1.544113 0.000000 5.368909 2.966721 6.237651 3.695618 1.544113 2.567973 0.000000 2.462112 6.770995 2.475896 7.538082 2.571268 1.546141 3.948547 0.000000 6.769856 2.461940 7.539351 2.475991 2.571258 3.948564 1.546205 5.142522 0.000000 1.266462 7.890173 1.388065 8.759730 3.926557 2.555011 5.119359 1.534801 6.457038 0.000000 7.888341 1.266476 8.761659 1.388054 3.926501 5.119277 2.554877 6.457008 1.534746 7.672937 0.000000 4.988960 4.560946 5.081439 5.283876 1.110877 2.186847 2.176904 2.786017 2.817212 4.262555 4.166956 0.000000 4.560810 4.989443 5.283487 5.080038 1.110874 2.176919 2.186783 2.817270 2.785872 4.166732 4.262178 1.778401 0.000000 2.584240 5.619607 4.006981 6.316750 2.189207 1.106099 2.841014 2.162545 4.256130 2.678984 5.320634 3.105367 2.517450 0.000000 3.294697 5.170227 3.793964 6.427888 2.182328 1.108205 2.774895 2.182164 4.238952 2.869527 5.186312 2.565643 3.094556 1.774267 0.000000 5.168510 3.296620 6.429187 3.790801 2.182327 2.774857 1.108217 4.238862 2.182253 5.186152 2.868996 3.094550 2.565582 2.595715 3.044113 0.000000 5.617804 2.585745 6.319537 4.006279 2.189181 2.841046 1.106098 4.256131 2.162616 5.321007 2.679242 2.517384 3.105300 3.236286 2.595798 1.774325 0.000000 3.348165 6.904501 2.560065 7.810639 2.882942 2.196795 4.284769 1.107557 5.350222 2.192973 6.663357 2.651996 3.265811 3.088305 2.506406 4.810029 4.444564 0.000000 2.862533 7.127525 3.054475 7.561008 2.738416 2.174555 4.207918 1.109288 5.196015 2.140212 6.622101 3.001335 2.527117 2.557264 3.089346 4.454777 4.757284 1.781142 0.000000 7.126927 2.860469 7.562706 3.056445 2.738779 4.208157 2.174531 5.196449 1.109272 6.622600 2.140113 2.527388 3.001943 4.757537 4.454805 3.089402 2.556765 5.179255 5.251764 0.000000 6.903346 3.348495 7.810386 2.559972 2.882376 4.284356 2.196800 5.349578 1.107546 6.662643 2.193087 3.264995 2.651169 4.444352 4.809775 2.506803 3.088381 5.669524 5.178160 1.781209 0.000000 2.544582 9.726286 1.020206 10.766857 5.903182 4.530901 7.087678 3.413225 8.441308 2.078469 9.623142 6.063117 6.186645 4.681541 4.565133 7.185659 7.141704 3.577692 3.934264 8.519074 8.704223 0.000000 3.238684 8.954642 1.018099 10.008144 5.059849 3.960952 6.377089 2.647534 7.577530 2.113579 8.828915 4.928938 5.392651 4.506370 4.010134 6.734031 6.414176 2.292151 3.214640 7.451480 7.894814 1.759179 0.000000 9.721823 2.544535 10.767160 1.020208 5.902298 7.086020 4.529563 8.440056 3.413267 9.621217 2.078431 6.187090 6.061756 7.138856 7.184378 4.562035 4.680874 8.704499 8.517401 3.935872 3.577681 11.606027 10.875332 0.000000 8.949445 3.238728 10.006669 1.018101 5.058475 6.374589 3.959028 7.575567 2.647805 8.825864 2.113621 5.393106 4.926988 6.410157 6.731979 4.005848 4.505289 7.894811 7.449089 3.217853 2.291919 10.873355 10.115972 1.759165 0.000000 C7H14N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.08709999999996 AuxInfo=1/0/N:5,6,7,8,9,10,11,3,4,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)/CRV:6.3,7.3,10.1,11.1/rA:25O1O1NNCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s1s3s8;s2s4s9;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 3.8922685 0.2623274 0.2619088 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= 4465 NPrTT= 22428 LenC2= 3945 LenP2D= 13395. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 2.09D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 133 133 133 133 133 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -534.107821059103 -533.910071993444 0.197749065660 -534.326006820289 -0.415934826845 -534.402677947201 -0.076671126912 -534.441000948697 -0.038323001497 -534.459227817855 -0.018226869157 -534.459928554173 -0.000700736319 -534.459946357347 -0.000017803174 -534.460012552154 -0.000066194807 -534.460011203487 0.000001348667 -534.460012808798 -0.000001605311 -534.460012838234 -0.000000029436 -534.460012844314 -0.000000006080 -534.460012844350 -0.000000000036 -534.460012844356 -0.000000000006 -534.460012844355 0.000000000001 -534.460012844 16 5.318392278469e+02 -2.402108710029e+03 7.590704654545e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47418796. IVT= 77620 IEndB= 77620 NGot= 939524096 MDV= 893448041 LenX= 893448041 LenY= 893428556 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= 9591 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47348540. 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 5.24D-15 1.28D-09 XBig12= 1.07D+02 4.16D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 5.24D-15 1.28D-09 XBig12= 4.40D+01 1.50D+00. 75 vectors produced by pass 2 Test12= 5.24D-15 1.28D-09 XBig12= 8.59D-02 4.12D-02. 75 vectors produced by pass 3 Test12= 5.24D-15 1.28D-09 XBig12= 4.87D-05 9.71D-04. 35 vectors produced by pass 4 Test12= 5.24D-15 1.28D-09 XBig12= 2.94D-09 6.34D-06. 3 vectors produced by pass 5 Test12= 5.24D-15 1.28D-09 XBig12= 1.60D-13 4.52D-08. InvSVY: IOpt=1 It= 1 EMax= 2.57D-15 Solved reduced A of dimension 338 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 123.851 -0.157 80.187 -9.803 0.055 83.197 152.612 -0.355 146.003 -21.205 0.288 165.681 (Enter /mnt/data/applications/G09/g09/l716.exe) PT693.400S 2018-02-26T16:49:12.000+01:00 -18.72801 -18.72797 -14.02218 -14.02217 -10.00240 -10.00238 -9.90779 -9.90777 -9.89344 -9.89157 -9.89154 -0.94051 -0.94048 -0.82502 -0.82500 -0.73275 -0.70030 -0.64477 -0.58045 -0.53778 -0.52014 -0.51678 -0.48937 -0.48560 -0.43700 -0.42085 -0.41957 -0.39652 -0.37264 -0.37046 -0.35327 -0.34203 -0.33049 -0.32819 -0.31100 -0.29343 -0.28966 -0.28739 -0.27839 -0.22772 -0.22767 -0.19886 -0.19754 -0.02048 -0.01807 0.05060 0.05189 0.08592 0.09640 0.09965 0.10386 0.11849 0.12937 0.14090 0.15247 0.15747 0.15887 0.17303 0.17474 0.18470 0.18967 0.19540 0.21350 0.22067 0.22266 0.23986 0.24363 0.25544 0.28894 0.29128 0.30808 0.31066 0.31654 0.33985 0.35299 0.35584 0.36697 0.38115 0.38850 0.40313 0.41113 0.43739 0.44082 0.44609 0.46478 0.48031 0.49426 0.50358 0.50628 0.50738 0.52186 0.52896 0.53902 0.60517 0.65721 0.69716 0.76901 0.77536 0.78421 0.80490 0.81157 0.83464 0.86243 0.87699 0.88411 0.90034 0.90373 0.94827 0.95122 0.98272 1.00334 1.01556 1.03291 1.05669 1.07734 1.10517 1.12370 1.17241 1.18976 1.21408 1.24564 1.28498 1.32517 1.36327 1.48510 1.68058 1.68696 22.39891 22.46029 22.54005 22.59169 22.63341 22.66709 22.68110 31.43907 31.44131 41.55727 41.55917 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O N N C C C C C C C H H H H H H H H H H H H H H -0.262683 -0.262717 -0.618802 -0.618760 -0.357151 -0.373611 -0.373593 -0.511025 -0.510810 0.227430 0.227345 0.186684 0.186640 0.242649 0.206189 0.206139 0.242624 0.204679 0.232130 0.232066 0.204539 0.333106 0.311907 0.333108 0.311918 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O N N C C C C C C C -0.262683 -0.262717 0.026211 0.026266 0.016173 0.075226 0.075170 -0.074216 -0.074204 0.227430 0.227345 0.00000 -3.12068246e-03 1.94149869e+00 -2.81368705e-02 1.23850857e+02 -1.57209874e-01 8.01873451e+01 -9.80283305e+00 5.48826295e-02 8.31967416e+01 -9.6379 -0.0004 0.0004 0.0008 4.0527 9.9093 25.6348 27.8386 49.8703 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.5379 27.6878 49.8676 58.9751 62.5696 130.5332 132.5003 163.9231 196.6278 307.8462 377.4884 411.9838 449.9029 495.5864 503.9592 524.7070 525.7468 595.9236 599.7052 677.3134 681.8086 730.2824 758.7889 825.9439 847.3958 863.8257 933.9613 1011.6469 1038.9038 1039.9932 1056.6007 1075.5849 1081.4841 1101.5798 1128.5155 1218.3129 1222.7244 1257.9981 1267.9090 1285.6582 1287.1643 1300.2077 1332.8830 1357.4917 1364.2647 1368.8389 1444.7408 1445.3849 1466.8157 1476.6218 1488.9550 1595.2189 1596.0798 1642.4988 1642.8134 2948.5858 2971.5965 2972.1000 2983.9499 2989.8856 2996.2002 3024.4095 3025.8796 3055.9101 3065.7390 3515.7093 3515.7920 3673.6237 3673.6839 5.5034 4.1405 3.2424 2.4089 4.1486 2.0829 2.0851 4.5493 6.0886 3.4918 3.9984 2.5037 2.2162 1.3147 1.2799 1.8282 2.0632 1.5660 1.7817 2.2643 2.2855 1.0941 1.2617 1.4704 3.7738 3.0664 1.4193 4.5403 1.6828 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