Gaussian 09 GINC-KIMIK2025 CBGUSER 000000837 EM64L-G09RevD.01 11-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 186.10059999999993 0 1 AuxInfo=1/0/N:9,10,11,6,8,7,12,13,14,5,2,3,1,4/CRV:1.3,3.3,4.3,5.3,7.3,8.3,9.3,11.1,12.1,14.1/rA:21OO1O1O1NC3CC3C3CC3C3C3C3HHHHHHH/rB:;;;;;s5;s5s6;s6s7;s6;s8;s2s10;s3s11s12;s1s4s7;s7;s9;s5;s10;s10;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27294.inp" -scrdir="/scratch/" chk=000000837.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000000837 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 9 10 10 10 11 11 12 14 21 12 13 14 7 8 17 8 9 10 9 14 15 11 16 12 18 19 13 20 13 1.3554 0.981 1.224 1.2214 1.2221 1.4503 1.371 1.0114 1.4474 1.345 1.4827 1.5076 1.4901 1.0935 1.3341 1.0811 1.5103 1.0952 1.0953 1.4759 1.0833 1.5108 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 7 7 8 8 8 9 5 5 5 9 9 14 5 5 6 6 6 7 6 6 6 12 12 18 8 8 13 2 2 10 3 3 11 1 1 4 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 21 8 17 17 9 10 10 9 14 15 14 15 15 6 11 11 7 16 16 12 18 19 18 19 19 13 20 20 10 13 13 11 12 12 4 7 7 111.9301 112.825 124.6795 122.3388 108.9106 122.4441 128.6355 100.7042 109.9121 112.8524 109.4198 111.6149 111.7891 106.6808 129.5973 123.7154 110.8222 124.7978 124.3251 111.4291 110.3954 110.0738 108.3685 107.4664 109.0224 119.0644 122.4366 118.4694 123.6657 117.7683 118.4534 122.6789 118.7665 118.5146 124.2675 110.6864 125.046 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 8 8 8 17 17 17 7 7 17 17 9 9 10 10 8 8 10 10 8 8 8 9 9 9 5 5 14 14 15 15 5 5 9 9 15 15 5 5 6 6 6 6 18 18 19 19 8 8 20 20 2 2 10 10 1 1 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 9 9 9 9 9 9 14 14 14 14 14 14 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 4 7 9 14 15 9 14 15 6 11 6 11 5 11 5 11 7 16 7 16 12 18 19 12 18 19 6 16 6 16 6 16 1 4 1 4 1 4 13 20 13 20 2 13 2 13 2 13 3 12 3 12 3 11 3 11 0.0674 179.9467 -1.4692 113.8945 -120.579 -176.9962 -61.6326 63.894 2.3901 -176.6933 178.0367 -1.0466 -2.3653 176.7856 176.5876 -4.2615 1.487 178.886 -177.3818 0.0172 20.1685 140.6393 -98.9565 -161.0996 -40.6288 79.7754 -0.0823 -177.496 -115.814 66.7722 119.9197 -57.4941 65.1645 -114.9573 174.869 -5.2529 -60.9667 118.9115 175.9056 -2.0849 -3.0388 178.9707 154.4866 -29.4646 32.8319 -151.1194 -84.847 91.2017 175.0728 -7.2575 -6.8564 170.8133 18.6707 -159.0918 -157.613 24.6245 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 125 126 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 21 21 21 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= 4851 NPrTT= 25515 LenC2= 4481 LenP2D= 15848. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 6.35D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00103 0.00135 0.00891 0.01054 0.01416 0.01558 0.01709 0.01985 0.02027 0.02295 0.02422 0.02469 0.03655 0.03983 0.04518 0.05246 0.05799 0.06742 0.07111 0.10193 0.11365 0.13865 0.14736 0.15489 0.16441 0.17260 0.20818 0.21263 0.23043 0.23536 0.24015 0.24337 0.25071 0.25167 0.26829 0.30199 0.30518 0.30883 0.32596 0.33713 0.34124 0.34229 0.34428 0.34846 0.35445 0.35687 0.35914 0.38106 0.45788 0.47483 0.50538 0.52132 0.54601 0.56131 0.89403 0.93643 1.00162 RFO step: Lambda=-8.14913731D-08. 1 2 3 0.00174630 0.00000286 0.00000000 0.00000217 0.00000032 0.00000032 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 2.63960 1.88192 2.36736 2.40265 2.35221 2.77548 2.61863 1.92478 2.79122 2.58043 2.84051 2.88501 2.91050 2.10348 2.62391 2.05976 2.91270 2.08581 2.10089 2.75208 2.07020 2.94637 1.92138 1.94678 2.12640 2.16805 1.90375 2.08904 2.29014 1.78806 2.00845 1.94492 1.96642 1.92206 1.83620 1.87186 2.24839 2.16294 1.91250 2.24257 2.12801 1.98320 1.96698 1.90770 1.90058 1.84336 1.85352 2.11429 2.12696 2.04128 2.10339 2.11129 2.06758 2.15547 2.08125 2.04582 2.15888 1.94667 2.17665 0.02957 3.12547 -0.04197 2.09810 -2.09665 -2.88833 -0.74827 1.34017 0.05865 -3.08237 2.89665 -0.24437 -0.05242 3.08863 3.06796 -0.07418 0.02612 -3.13138 -3.09098 0.03471 0.35972 2.53236 -1.69423 -2.80852 -0.63589 1.42071 0.00798 -3.11894 -2.16027 0.99599 2.07885 -1.04807 0.24549 -2.94235 2.28679 -0.90106 -1.90208 1.19326 3.05986 -0.04163 -0.08107 3.10063 2.68121 -0.50626 0.47320 -2.71427 -1.51112 1.58459 3.10664 -0.07416 -0.07316 3.02923 0.29418 -2.80995 -2.80132 0.37774 -0.00007 0.00002 0.00005 0.00001 0.00013 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00002 -0.00006 0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00007 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00003 0.00001 0.00005 -0.00003 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00004 0.00003 -0.00001 0.00003 0.00002 0.00000 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00004 0.00002 -0.00006 0.00008 -0.00016 0.00007 0.00004 0.00004 0.00003 0.00009 0.00014 -0.00027 0.00013 -0.00001 -0.00001 0.00002 -0.00007 0.00002 0.00014 0.00001 0.00010 0.00001 0.00011 -0.00001 -0.00009 0.00007 -0.00010 0.00002 0.00000 -0.00008 0.00019 0.00046 -0.00049 -0.00010 -0.00010 0.00024 -0.00015 -0.00007 0.00003 0.00004 -0.00056 0.00017 -0.00025 0.00039 -0.00014 0.00043 -0.00007 0.00034 -0.00029 0.00035 0.00017 -0.00052 0.00004 0.00014 -0.00018 0.00007 -0.00005 -0.00003 0.00039 0.00009 0.00022 0.00075 0.00070 0.00023 0.00075 0.00071 -0.00015 0.00026 -0.00014 0.00027 0.00000 -0.00038 -0.00027 -0.00065 0.00015 -0.00026 0.00046 0.00006 0.00272 0.00294 0.00341 0.00238 0.00260 0.00307 -0.00022 0.00015 -0.00038 -0.00001 -0.00022 0.00015 -0.00033 -0.00063 -0.00005 -0.00034 -0.00045 -0.00075 -0.00104 -0.00054 -0.00057 -0.00007 -0.00354 -0.00367 -0.00366 -0.00379 -0.00426 -0.00440 -0.00047 -0.00049 -0.00093 -0.00095 0.00254 0.00256 0.00267 0.00269 -0.00006 -0.00002 -0.00003 0.00001 0.00002 0.00008 -0.00006 -0.00003 0.00000 -0.00006 -0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00001 -0.00005 -0.00002 0.00003 -0.00003 0.00000 0.00004 -0.00001 -0.00009 0.00007 0.00007 0.00001 -0.00004 0.00003 0.00005 0.00005 -0.00014 0.00016 -0.00016 0.00001 0.00005 -0.00004 0.00000 -0.00004 0.00008 -0.00004 -0.00010 0.00003 -0.00005 0.00005 0.00004 0.00004 -0.00003 -0.00002 0.00006 0.00010 0.00003 -0.00013 0.00007 -0.00001 -0.00007 -0.00013 0.00009 0.00005 -0.00025 0.00002 0.00018 0.00045 0.00040 -0.00001 0.00026 0.00021 0.00007 -0.00031 0.00026 -0.00012 -0.00033 0.00003 -0.00021 0.00015 0.00044 0.00014 0.00030 0.00001 0.00042 0.00044 0.00047 0.00057 0.00058 0.00062 -0.00038 -0.00011 -0.00057 -0.00030 -0.00058 -0.00031 0.00029 0.00056 0.00052 0.00079 0.00042 0.00069 0.00021 -0.00001 -0.00023 -0.00045 -0.00087 -0.00090 -0.00088 -0.00091 -0.00097 -0.00100 -0.00003 -0.00028 0.00018 -0.00007 0.00059 0.00083 0.00062 0.00086 -0.00004 0.00002 0.00000 -0.00005 0.00010 -0.00008 0.00000 0.00001 0.00004 -0.00002 0.00007 0.00011 -0.00027 0.00013 -0.00002 0.00000 -0.00003 -0.00009 0.00005 0.00011 0.00001 0.00014 0.00000 0.00002 0.00006 -0.00003 0.00008 -0.00014 0.00005 0.00006 -0.00003 0.00005 0.00062 -0.00065 -0.00009 -0.00005 0.00020 -0.00015 -0.00011 0.00011 -0.00001 -0.00066 0.00020 -0.00031 0.00044 -0.00010 0.00047 -0.00010 0.00032 -0.00023 0.00045 0.00020 -0.00065 0.00010 0.00013 -0.00025 -0.00006 0.00004 0.00002 0.00014 0.00011 0.00040 0.00120 0.00110 0.00022 0.00101 0.00092 -0.00008 -0.00006 0.00012 0.00015 -0.00033 -0.00035 -0.00048 -0.00050 0.00058 -0.00012 0.00076 0.00006 0.00314 0.00337 0.00389 0.00295 0.00318 0.00369 -0.00060 0.00004 -0.00095 -0.00031 -0.00080 -0.00015 -0.00004 -0.00007 0.00048 0.00044 -0.00003 -0.00006 -0.00083 -0.00056 -0.00080 -0.00053 -0.00441 -0.00458 -0.00453 -0.00470 -0.00523 -0.00540 -0.00049 -0.00077 -0.00074 -0.00102 0.00313 0.00339 0.00329 0.00355 2.63956 1.88194 2.36735 2.40260 2.35231 2.77540 2.61864 1.92478 2.79125 2.58041 2.84058 2.88512 2.91023 2.10361 2.62388 2.05976 2.91267 2.08572 2.10094 2.75219 2.07021 2.94651 1.92138 1.94680 2.12646 2.16802 1.90384 2.08891 2.29020 1.78812 2.00843 1.94498 1.96704 1.92141 1.83611 1.87181 2.24858 2.16279 1.91238 2.24268 2.12800 1.98254 1.96718 1.90739 1.90102 1.84326 1.85399 2.11419 2.12728 2.04105 2.10383 2.11148 2.06693 2.15557 2.08138 2.04558 2.15882 1.94671 2.17667 0.02971 3.12558 -0.04157 2.09929 -2.09555 -2.88812 -0.74725 1.34109 0.05856 -3.08243 2.89677 -0.24422 -0.05275 3.08828 3.06748 -0.07468 0.02670 -3.13150 -3.09022 0.03477 0.36286 2.53573 -1.69034 -2.80557 -0.63271 1.42441 0.00738 -3.11890 -2.16123 0.99568 2.07805 -1.04823 0.24545 -2.94243 2.28727 -0.90061 -1.90210 1.19321 3.05903 -0.04218 -0.08187 3.10010 2.67680 -0.51084 0.46867 -2.71897 -1.51635 1.57920 3.10614 -0.07492 -0.07391 3.02821 0.29731 -2.80656 -2.79803 0.38129 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000130 0.000021 0.009330 0.001747 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.135955e-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 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 9 10 10 10 11 11 12 14 21 12 13 14 7 8 17 8 9 10 9 14 15 11 16 12 18 19 13 20 13 1.3968 0.9959 1.2528 1.2714 1.2447 1.4687 1.3857 1.0185 1.477 1.3655 1.5031 1.5267 1.5402 1.1131 1.3885 1.09 1.5413 1.1038 1.1117 1.4563 1.0955 1.5592 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 14 7 7 8 8 8 9 5 5 5 9 9 14 5 5 6 6 6 7 6 6 6 12 12 18 8 8 13 2 2 10 3 3 11 1 1 4 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 21 8 17 17 9 10 10 9 14 15 14 15 15 6 11 11 7 16 16 12 18 19 18 19 19 13 20 20 10 13 13 11 12 12 4 7 7 110.087 111.5424 121.8337 124.2199 109.077 119.6934 131.2155 102.4482 115.0758 111.4359 112.6674 110.1257 105.2067 107.2498 128.823 123.9272 109.578 128.4899 121.9258 113.629 112.6995 109.303 108.8955 105.6169 106.1988 121.14 121.8658 116.9566 120.5151 120.9679 118.4637 123.4991 119.2466 117.2169 123.6948 111.536 124.7128 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 21 21 8 8 8 17 17 17 7 7 17 17 9 9 10 10 8 8 10 10 8 8 8 9 9 9 5 5 14 14 15 15 5 5 9 9 15 15 5 5 6 6 6 6 18 18 19 19 8 8 20 20 2 2 10 1 1 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 14 14 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 9 9 9 9 9 9 14 14 14 14 14 14 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 4 7 9 14 15 9 14 15 6 11 6 11 5 11 5 11 7 16 7 16 12 18 19 12 18 19 6 16 6 16 6 16 1 4 1 4 1 4 13 20 13 20 2 13 2 13 2 13 3 12 3 12 3 11 3 1.6944 179.0762 -2.4049 120.212 -120.1293 -165.4894 -42.8725 76.7862 3.3601 -176.6068 165.9657 -14.0012 -3.0036 176.9654 175.7811 -4.2499 1.4964 -179.4149 -177.1002 1.9885 20.6105 145.0933 -97.0723 -160.9164 -36.4336 81.4008 0.4573 -178.7023 -123.7746 57.0658 119.1095 -60.0501 14.0657 -168.5844 131.0233 -51.6267 -108.9809 68.369 175.3171 -2.3851 -4.6448 177.6529 153.6219 -29.0068 27.1126 -155.5161 -86.5807 90.7906 177.9972 -4.2489 -4.192 173.5619 16.8551 -160.9983 -160.5037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 186.10059999999993 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0.13649 0.06755 -0.09539 -0.05386 -0.29807 0.00045 0.20210 0.28367 -0.07341 -0.24453 0.01374 -0.19224 0.35924 0.19772 -0.14838 -0.06357 0.77956 0.04158 0.05550 0.05928 -0.17935 -0.05702 -0.14309 -0.79420 -0.02417 -0.09721 -0.06731 0.05453 -0.09212 -0.05333 0.26734 -0.34232 0.08889 -0.43712 -0.06659 -0.00506 -0.01410 0.00049 0.00160 0.00039 -0.00028 -0.00063 0.00067 -0.00006 0.00109 -0.02496 0.01154 -0.00108 -0.00144 0.00032 -0.00009 -0.00003 -0.00002 -0.00018 -0.00054 0.00035 0.00159 0.00038 0.00033 0.00032 0.00045 0.00020 0.00036 0.00672 -0.00038 0.00771 -0.00095 -0.00968 0.00402 -0.01700 -0.03355 0.01331 0.07441 -0.01476 0.04398 0.01510 -0.04232 0.03315 0.01959 0.00038 -0.03019 0.01744 -0.00778 0.00442 -0.00972 -0.01897 0.08030 -0.00742 -0.01279 -0.03944 0.03923 -0.03064 -0.00028 -0.00727 0.02476 0.00107 0.00219 0.04067 0.00604 0.02572 -0.01070 -0.07920 -0.02431 1.29502 -0.42902 -0.08395 0.21071 -0.36204 0.21809 -0.13372 0.11286 -0.23590 0.63574 -0.28592 0.31660 -0.57247 -0.01536 -0.20984 0.17216 0.05947 -0.03280 -0.15139 -0.16975 0.09943 0.17654 -0.07652 -0.16886 0.08883 0.03800 0.36964 0.49531 0.14767 0.08397 0.24563 0.19327 0.47923 -0.03101 0.11594 -0.19945 -0.06163 -0.00427 0.07305 -0.10461 0.09549 -0.20823 -0.11273 -0.01111 -0.04917 0.31090 0.21076 0.08663 -0.24346 -0.12347 0.15129 -0.07990 -0.31123 0.08089 0.26709 0.45421 0.04358 -0.72410 -0.84118 0.32915 0.59201 -0.07508 0.71695 -1.05507 -0.48813 -0.21981 0.68065 -0.88067 0.12453 0.33886 0.12004 0.16709 0.10226 0.10642 -0.32183 0.17042 -0.07703 0.54320 0.10951 0.26324 -0.08976 0.07225 0.24087 -0.09945 0.42528 0.03155 -0.03661 0.02263 0.00323 -0.03057 -0.04149 -0.05773 -0.01402 0.00040 -0.00753 0.01135 0.00109 -0.00097 0.00139 0.00162 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 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 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 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 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 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 1.13228 0.85945 0.95111 0.86703 1.11792 1.18072 1.18264 0.33105 0.38911 0.38911 1.13252 0.85912 0.98217 0.84850 1.08693 1.30833 0.98233 0.25240 0.37649 0.30135 1.13248 0.85918 0.97721 0.84183 1.14553 1.28584 0.96032 0.25151 0.37734 0.33425 1.13251 0.85917 0.97886 0.83847 1.17697 1.09865 1.11599 0.40162 0.27620 0.30887 1.15904 0.83121 0.81585 0.72485 0.95332 0.98286 1.20679 0.12896 0.18108 0.45366 1.17432 0.81388 0.76322 0.31987 0.93957 0.89961 0.78566 -0.12924 -0.08321 0.18734 1.17423 0.81405 0.74044 0.57813 0.89410 0.83243 0.93649 0.04017 0.04919 0.18787 1.17438 0.81380 0.77775 0.25342 0.88086 0.93252 0.78899 -0.06413 -0.01493 0.17333 1.17434 0.81401 0.74799 0.56921 0.90606 0.92930 0.78634 0.03026 0.19383 0.20752 1.17413 0.81413 0.72664 0.65976 0.87882 0.92945 0.93709 0.09426 0.17500 0.22661 1.17422 0.81404 0.73891 0.55518 0.90106 0.94002 0.83864 0.07332 0.18696 0.24042 1.17457 0.81376 0.79543 0.35085 0.83127 0.93171 0.72547 0.09081 0.10997 0.11679 1.17449 0.81387 0.78908 0.33450 0.88879 0.91286 0.72788 0.06640 0.07273 0.17900 1.17456 0.81394 0.81259 0.16948 0.80653 0.80703 0.86398 0.13025 0.08846 0.13957 0.51257 0.19413 0.51490 0.20686 0.49178 0.18064 0.50740 0.22325 0.50528 0.21510 0.51366 0.22665 0.47443 0.13415 8.6453 -0.8386 -2.8970 9.1563 -95.6760 -77.5850 -77.7952 -9.4759 6.9190 -6.3498 -11.9906 6.1004 5.8902 -9.4759 6.9190 -6.3498 175.3847 -7.3527 3.4745 11.6717 -11.0064 -10.5041 6.4868 -3.0357 -7.4622 -10.4677 -2932.1171 -588.7849 -244.4873 -102.7517 202.8859 -7.8622 -3.1720 3.8091 -2.6177 -669.8936 -466.7555 -151.8260 -69.7599 2.8518 -19.6927 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.10059999999993 AuxInfo=1/0/N:9,10,11,6,8,7,12,13,14,5,2,3,1,4/CRV:1.3,3.3,4.3,5.3,7.3,8.3,9.3,11.1,12.1,14.1/rA:21OO1O1O1NC3CC3C3CC3C3C3C3HHHHHHH/rB:;;;;;s5;s5s6;s6s7;s6;s8;s2s10;s3s11s12;s1s4s7;s7;s9;s5;s10;s10;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 7.277374 0.000000 7.007816 2.843226 0.000000 2.330148 7.496978 8.009752 0.000000 2.694869 5.469053 4.896609 3.705454 0.000000 4.230946 3.667705 4.236992 4.224394 2.305600 0.000000 2.429542 5.964279 6.003718 2.470817 1.468722 2.364843 0.000000 3.769516 4.120565 3.650620 4.547476 1.385721 1.477048 2.360509 0.000000 3.612749 4.897390 5.570173 3.048358 2.335505 1.365505 1.526683 2.316180 0.000000 5.639649 2.430224 3.794415 5.495044 3.719327 1.503131 3.849509 2.576947 2.613199 0.000000 4.764068 3.701055 2.404449 5.845797 2.502134 2.529625 3.715083 1.388512 3.639126 3.001932 0.000000 6.238913 1.252751 2.446326 6.553235 4.257705 2.548007 4.819183 2.895828 3.861991 1.541334 2.574664 0.000000 5.962624 2.451619 1.271428 6.797059 3.803154 2.967793 4.797706 2.477967 4.300133 2.664090 1.456341 1.559151 0.000000 1.396817 6.866009 7.020339 1.244737 2.539032 3.514698 1.540170 3.512176 2.552492 4.924236 4.766494 5.826376 5.843857 0.000000 3.041109 6.763689 6.725289 2.801243 2.142688 3.108009 1.113112 3.124202 2.176975 4.518277 4.428571 5.591611 5.544309 2.123797 0.000000 4.215030 5.349761 6.431953 2.997425 3.379415 2.214795 2.297561 3.382620 1.089979 3.047146 4.663321 4.468239 5.165880 2.952608 2.676447 0.000000 2.485637 6.170043 5.212281 4.066949 1.018547 3.278362 2.184649 2.131935 3.304770 4.638230 2.848644 4.978674 4.270861 2.827405 2.689583 4.313857 0.000000 5.979699 2.583514 4.597205 5.507755 4.457154 2.181325 4.314748 3.450458 2.900175 1.103761 3.965953 2.166999 3.543178 5.158788 5.016764 2.984843 5.393184 0.000000 6.368195 2.882268 4.120387 6.107131 4.213825 2.144803 4.308804 3.138586 3.083600 1.111742 3.502717 2.129384 3.121095 5.560153 4.744458 3.398092 5.151275 1.771697 0.000000 4.927811 4.589955 2.657044 6.365493 2.839822 3.526674 4.247398 2.175817 4.490330 4.095548 1.095502 3.560123 2.183463 5.194280 4.880645 5.557863 2.798434 5.058095 4.539618 0.000000 0.995870 8.005533 7.836358 2.431633 3.686429 5.079037 3.303971 4.707970 4.384337 6.437329 5.666982 7.034153 6.813729 1.974426 3.846424 4.837659 3.442078 6.666516 7.213978 5.810079 0.000000 1.6277621 0.3735003 0.3301077 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= 150 150 150 150 150 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 4851 NPrTT= 25515 LenC2= 4455 LenP2D= 15661. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 6.83D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 149 149 149 149 149 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -701.579656383613 -701.533983738791 0.045672644822 -699.260789387169 2.273194351622 -701.587200012050 -2.326410624881 -701.856583429236 -0.269383417186 -701.870613016477 -0.014029587241 -701.904175003603 -0.033561987126 -701.905445741313 -0.001270737710 -701.905505935710 -0.000060194397 -701.905568205017 -0.000062269307 -701.905578644209 -0.000010439192 -701.905617765050 -0.000039120841 -701.905471914593 0.000145850456 -701.905620122972 -0.000148208379 -701.905631427934 -0.000011304963 -701.905631535589 -0.000000107655 -701.905631585232 -0.000000049642 -701.905631588131 -0.000000002899 -701.905631588772 -0.000000000641 -701.905631588905 -0.000000000133 -701.905631588903 0.000000000002 -701.905631588905 -0.000000000002 -701.905631589 22 6.999683933583e+02 -3.347392010188e+03 1.093314807607e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181528. IVT= 91588 IEndB= 91588 NGot= 939524096 MDV= 868204429 LenX= 868204429 LenY= 868180272 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.40132639e+00 -3.29930650e-01 -1.13976177e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.012668177 -0.026945842 -0.005231772 -0.031870225 0.030169037 0.019294037 -0.060249032 -0.035632234 0.011710203 0.005329945 0.030518420 0.027065258 -0.000228883 -0.022717044 -0.001203742 -0.000530023 0.010305935 -0.004307061 -0.016403933 0.009211602 -0.006888897 0.027978727 0.016512197 -0.006739960 0.005259498 0.012630962 -0.012699616 0.002177126 0.002817798 0.009559129 -0.043876045 -0.014606221 0.010541316 0.017652630 -0.008084924 -0.014976409 0.059177538 -0.004496797 -0.011281402 0.003669845 -0.001694138 -0.010178815 0.007492004 -0.002402043 -0.006764799 0.006193204 0.005151071 0.000067991 0.006466909 -0.004454464 0.000326821 -0.001490135 0.007682581 -0.001766733 -0.003500273 0.003414768 -0.007431817 -0.003176221 -0.008045511 0.001226429 0.007259166 0.000664848 0.009679842 0.060249032 0.017710104 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -701.927622030703 -701.927650469466 -0.000028438763 -701.927649790015 0.000000679451 -701.927650605241 -0.000000815226 -701.927650821816 -0.000000216574 -701.927650840616 -0.000000018801 -701.927650842480 -0.000000001864 -701.927650842617 -0.000000000137 -701.927650842623 -0.000000000005 -701.927650842627 -0.000000000005 -701.927650843 10 6.988134661369e+02 -3.305343372703e+03 1.072936480416e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181528. IVT= 91588 IEndB= 91588 NGot= 939524096 MDV= 868204429 LenX= 868204429 LenY= 868180272 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= 11935 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 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 -18.853343 -18.807667 -18.771081 -18.742216 -14.062736 -10.080395 -10.006869 -10.001467 -9.990836 -9.981796 -9.960204 -9.951014 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0.842625 0.859738 0.884021 0.915601 0.933278 0.953525 0.969396 0.976494 1.013373 1.028919 1.070768 1.104240 1.112858 1.193195 1.294612 1.308632 1.332178 1.477316 1.542953 1.636421 1.654680 1.705974 22.253424 22.367022 22.486457 22.523021 22.536559 22.550105 22.618740 22.691195 22.710238 31.486062 41.406933 41.487063 41.526225 41.563651 29.116192 29.116893 29.116648 29.117321 22.045552 15.957487 15.957560 15.955916 15.955094 15.956167 15.953860 15.954402 15.954624 15.953386 2.514887 2.854002 2.607651 2.553150 1.919890 1.619319 1.662677 1.652264 1.675270 1.941937 1.423464 1.735162 1.649358 1.448129 1.329977 1.851408 2.249231 1.539145 1.475151 1.212769 1.595165 1.305997 1.739168 2.179271 1.999954 1.676056 1.567313 1.767383 1.916899 2.366521 1.952109 2.361015 1.436589 2.415274 1.751294 2.350783 2.016336 2.040900 1.914074 1.922735 1.614868 1.658593 1.748168 1.468251 1.658101 1.645756 1.427616 1.520719 1.584872 1.940156 1.642473 1.435746 1.197153 1.503609 2.028023 1.687990 1.469277 1.965752 1.827387 1.505745 1.568963 1.732580 1.519071 2.228525 1.733209 1.827853 2.146815 1.430815 1.706725 1.608004 1.598017 2.126684 1.882763 1.711205 1.638593 2.749425 1.857573 1.928559 2.700114 2.527981 2.207198 2.216447 1.730956 3.248309 2.715545 2.584238 2.177628 2.118532 2.700249 2.370166 2.259974 2.386621 2.647868 2.159302 2.303862 2.929819 2.342735 2.516285 2.585661 2.599399 2.597296 2.605237 2.692111 2.811852 2.659132 2.895156 2.844793 2.777388 2.766127 2.936232 2.859851 2.899541 3.041904 2.910934 2.718624 2.717559 2.781948 2.796032 2.902631 2.817682 2.775780 3.798769 4.845224 5.182721 5.139266 5.184474 57.416114 57.405657 57.412575 57.402604 57.400197 57.384814 57.391087 57.401007 57.384666 80.072053 105.854331 105.842998 105.844390 105.842573 6.988134661369D+02 PT1924.400S 2017-04-11T16:55:24.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O N C C C C C C C C C H H H H H H H -0.400395 -0.130135 -0.165479 -0.187301 -0.437618 0.328987 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0.62282 0.65440 0.67639 0.69758 0.70732 0.72879 0.73876 0.75951 0.78622 0.78981 0.80973 0.81065 0.81668 0.84263 0.85974 0.88402 0.91560 0.93328 0.95352 0.96940 0.97649 1.01337 1.02892 1.07077 1.10424 1.11286 1.19319 1.29461 1.30863 1.33218 1.47732 1.54295 1.63642 1.65468 1.70597 22.25342 22.36702 22.48646 22.52302 22.53656 22.55010 22.61874 22.69120 22.71024 31.48606 41.40693 41.48706 41.52623 41.56365 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 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 -18.85334 -18.80767 -18.77108 -18.74222 -14.06274 -10.08039 -10.00687 -10.00147 -9.99084 -9.98180 -9.96020 -9.95101 -9.93777 -9.91855 -1.05894 -0.98058 -0.96991 -0.92949 -0.92569 -0.78144 -0.75808 -0.69538 -0.69026 -0.61726 -0.58193 -0.57597 -0.54137 -0.52307 -0.48504 -0.46645 -0.44848 -0.44427 -0.43483 -0.43192 -0.41520 -0.40949 -0.38968 -0.37985 -0.37218 -0.35924 -0.35493 -0.34436 -0.33917 -0.31723 -0.30719 -0.27676 -0.26518 -0.22591 -0.20874 -0.18713 -0.11787 -0.09318 -0.08604 -0.01631 -0.00200 0.04014 0.04947 0.07246 0.07561 0.08673 0.10075 0.11259 0.11972 0.12778 0.14326 0.15457 0.16267 0.17141 0.19402 0.20230 0.21221 0.22304 0.22858 0.24201 0.25290 0.26171 0.27518 0.29220 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 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 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 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 1.13236 0.85939 0.95498 0.88147 1.17530 1.15096 1.12036 0.40853 0.38595 0.34905 1.13258 0.85908 0.98424 0.86259 1.08806 1.28932 0.97628 0.27145 0.37655 0.31163 1.13257 0.85911 0.98032 0.86625 1.12326 1.25980 0.96882 0.28026 0.38329 0.35032 1.13256 0.85912 0.98078 0.85161 1.10614 1.10080 1.16317 0.32193 0.28756 0.40249 1.15909 0.83120 0.81666 0.74487 0.94709 0.98127 1.19232 0.12138 0.19327 0.44056 1.17440 0.81392 0.76193 0.36540 0.92818 0.88867 0.77209 -0.12645 -0.11002 0.19963 1.17433 0.81408 0.73797 0.60400 0.87235 0.82212 0.92476 0.02604 0.05620 0.18951 1.17447 0.81389 0.77423 0.32996 0.86617 0.91709 0.76987 -0.05062 -0.05557 0.18518 1.17438 0.81405 0.74833 0.58634 0.89278 0.92115 0.78507 0.03881 0.19594 0.21265 1.17420 0.81414 0.72428 0.69020 0.86156 0.92149 0.92898 0.11049 0.18837 0.22121 1.17428 0.81410 0.74069 0.55966 0.88499 0.93460 0.83049 0.07763 0.16394 0.25070 1.17470 0.81379 0.79431 0.40556 0.81445 0.91328 0.70494 0.08697 0.09509 0.11887 1.17458 0.81393 0.78575 0.36334 0.87852 0.88516 0.72452 0.05371 0.05660 0.18734 1.17469 0.81397 0.81265 0.22642 0.83702 0.79152 0.79058 0.13482 0.08170 0.13488 0.50307 0.21373 0.50855 0.20284 0.48639 0.17795 0.50383 0.22459 0.49844 0.23106 0.50763 0.23652 0.46770 0.13674 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O N C C C C C C C C C H H H H H H H -0.418338 -0.151773 -0.203996 -0.206178 -0.427716 0.332263 -0.221361 0.275340 -0.369504 -0.634924 -0.431075 0.078027 0.076541 0.201746 0.283201 0.288606 0.335660 0.271577 0.270498 0.255842 0.395563 0.00000 3.28712414e+00 -2.03071800e-01 -8.62208792e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.3550 -0.5162 -2.1915 8.6531 -104.5087 -78.5702 -76.0087 -13.9481 9.5411 -3.7960 -18.1462 7.7923 10.3538 -13.9481 9.5411 -3.7960 128.6608 -0.8501 16.2309 10.3914 -27.4676 -8.0912 16.5402 0.8649 -4.3254 -4.4783 -3454.5694 -629.3107 -227.5690 -279.3046 221.2485 -65.6043 20.6200 48.8281 15.4978 -732.9865 -466.6391 -156.8696 -45.8355 16.9969 -27.4297 0 -701.9276508 5.787E-9 4.581E-5 -13.4912251,5.7934011,7.697824,-10.3700656,7.093606,-2.8222074 C01 [X(C9H7N1O4)] 3.2871241 -0.2030718 -0.8622088 @ -0.000013029 0.000044195 -0.000056928 -0.000030716 0.000015691 0.000039562 -0.000009440 0.000001284 -0.000005247 0.000076165 0.000102583 0.000011197 0.000043068 0.000008488 0.000000453 0.000017913 -0.000060590 -0.000000295 0.000024685 0.000026627 0.000131077 -0.000023327 0.000006411 -0.000002691 -0.000047274 0.000034746 -0.000031235 -0.000022390 0.000041348 0.000022110 0.000039263 0.000032646 -0.000010658 0.000038865 0.000051049 -0.000007731 0.000002166 -0.000088667 -0.000005673 -0.000087764 -0.000215419 -0.000045555 -0.000005938 0.000028883 -0.000041402 0.000020887 -0.000004366 0.000001780 -0.000007888 -0.000005331 0.000004325 0.000004533 -0.000002747 -0.000005511 -0.000001999 -0.000013110 -0.000008734 -0.000027111 -0.000006771 0.000002495 0.000009331 0.000003049 0.000008661 186.10059999999993 AuxInfo=1/0/N:9,10,11,6,8,7,12,13,14,5,2,3,1,4/CRV:1.3,3.3,4.3,5.3,7.3,8.3,9.3,11.1,12.1,14.1/rA:21OO1O1O1NC3CC3C3CC3C3C3C3HHHHHHH/rB:;;;;;s5;s5s6;s6s7;s6;s8;s2s10;s3s11s12;s1s4s7;s7;s9;s5;s10;s10;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000000837 EM64L-G09RevD.01 11-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C9H7NO4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 186.10059999999993 0 1 AuxInfo=1/0/N:9,10,11,6,8,7,12,13,14,5,2,3,1,4/CRV:1.3,3.3,4.3,5.3,7.3,8.3,9.3,11.1,12.1,14.1/rA:21OO1O1O1NC3CC3C3CC3C3C3C3HHHHHHH/rB:;;;;;s5;s5s6;s6s7;s6;s8;s2s10;s3s11s12;s1s4s7;s7;s9;s5;s10;s10;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28047.inp" -scrdir="/scratch/" chk=000000837-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 000000837 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000205 0.000057 0.019570 0.005283 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.743342e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 831.6658188013 154 364 154 50 50 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 21 21 21 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 0 186.10059999999993 AuxInfo=1/0/N:9,10,11,6,8,7,12,13,14,5,2,3,1,4/CRV:1.3,3.3,4.3,5.3,7.3,8.3,9.3,11.1,12.1,14.1/rA:21OO1O1O1NC3CC3C3CC3C3C3C3HHHHHHH/rB:;;;;;s5;s5s6;s6s7;s6;s8;s2s10;s3s11s12;s1s4s7;s7;s9;s5;s10;s10;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 7.277373 0.000000 7.007816 2.843225 0.000000 2.330148 7.496977 8.009752 0.000000 2.694869 5.469053 4.896610 3.705453 0.000000 4.230945 3.667704 4.236991 4.224394 2.305601 0.000000 2.429540 5.964279 6.003718 2.470816 1.468722 2.364844 0.000000 3.769516 4.120564 3.650619 4.547476 1.385722 1.477047 2.360510 0.000000 3.612748 4.897389 5.570172 3.048358 2.335504 1.365505 1.526683 2.316179 0.000000 5.639648 2.430224 3.794415 5.495043 3.719327 1.503130 3.849509 2.576946 2.613198 0.000000 4.764068 3.701055 2.404450 5.845796 2.502134 2.529625 3.715083 1.388511 3.639125 3.001932 0.000000 6.238913 1.252750 2.446326 6.553235 4.257706 2.548007 4.819183 2.895828 3.861991 1.541334 2.574665 0.000000 5.962624 2.451618 1.271428 6.797059 3.803155 2.967793 4.797706 2.477967 4.300132 2.664090 1.456341 1.559151 0.000000 1.396816 6.866009 7.020339 1.244737 2.539032 3.514698 1.540169 3.512176 2.552493 4.924236 4.766494 5.826376 5.843857 0.000000 3.041109 6.763689 6.725289 2.801244 2.142687 3.108010 1.113113 3.124202 2.176975 4.518276 4.428570 5.591611 5.544309 2.123798 0.000000 4.215029 5.349760 6.431952 2.997424 3.379415 2.214795 2.297561 3.382620 1.089979 3.047145 4.663320 4.468238 5.165880 2.952608 2.676447 0.000000 2.485638 6.170042 5.212281 4.066949 1.018547 3.278363 2.184649 2.131935 3.304770 4.638229 2.848644 4.978674 4.270862 2.827405 2.689583 4.313857 0.000000 5.979699 2.583514 4.597206 5.507754 4.457154 2.181325 4.314748 3.450457 2.900175 1.103761 3.965953 2.166999 3.543177 5.158789 5.016765 2.984843 5.393184 0.000000 6.368195 2.882267 4.120387 6.107130 4.213825 2.144803 4.308805 3.138586 3.083600 1.111742 3.502717 2.129383 3.121095 5.560153 4.744458 3.398092 5.151274 1.771697 0.000000 4.927811 4.589955 2.657044 6.365493 2.839822 3.526674 4.247398 2.175817 4.490330 4.095548 1.095502 3.560124 2.183464 5.194280 4.880645 5.557863 2.798434 5.058096 4.539619 0.000000 0.995870 8.005532 7.836358 2.431633 3.686428 5.079037 3.303970 4.707970 4.384337 6.437328 5.666982 7.034153 6.813728 1.974426 3.846424 4.837659 3.442078 6.666516 7.213977 5.810078 0.000000 C9H7NO4 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 0 186.10059999999993 AuxInfo=1/0/N:9,10,11,6,8,7,12,13,14,5,2,3,1,4/CRV:1.3,3.3,4.3,5.3,7.3,8.3,9.3,11.1,12.1,14.1/rA:21OO1O1O1NC3CC3C3CC3C3C3C3HHHHHHH/rB:;;;;;s5;s5s6;s6s7;s6;s8;s2s10;s3s11s12;s1s4s7;s7;s9;s5;s10;s10;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 1.6277625 0.3735004 0.3301077 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= 4851 NPrTT= 25515 LenC2= 4455 LenP2D= 15661. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 6.83D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 149 149 149 149 149 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -701.587886925746 -701.509857021224 0.078029904522 -699.241582437185 2.268274584039 -701.514547348322 -2.272964911137 -701.901576556655 -0.387029208333 -701.899242081883 0.002334474772 -701.922796587702 -0.023554505819 -701.927272765607 -0.004476177904 -701.927472475094 -0.000199709487 -701.927517394394 -0.000044919300 -701.927547511659 -0.000030117265 -701.927573567888 -0.000026056229 -701.927597239383 -0.000023671495 -701.927601169746 -0.000003930362 -701.927659760342 -0.000058590596 -701.927659999254 -0.000000238912 -701.927660009193 -0.000000009939 -701.927660172572 -0.000000163379 -701.927660200070 -0.000000027498 -701.927660200727 -0.000000000657 -701.927660200786 -0.000000000059 -701.927660200834 -0.000000000048 -701.927660200838 -0.000000000004 -701.927660201 23 6.988134383333e+02 -3.305343325240e+03 1.072936407904e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181780. IVT= 91840 IEndB= 91840 NGot= 939524096 MDV= 868204177 LenX= 868204177 LenY= 868180020 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= 11935 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73096361. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 7.88D-15 1.52D-09 XBig12= 9.65D+02 2.70D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 7.88D-15 1.52D-09 XBig12= 3.30D+02 3.32D+00. 63 vectors produced by pass 2 Test12= 7.88D-15 1.52D-09 XBig12= 1.02D+00 9.66D-02. 63 vectors produced by pass 3 Test12= 7.88D-15 1.52D-09 XBig12= 1.11D-03 2.76D-03. 57 vectors produced by pass 4 Test12= 7.88D-15 1.52D-09 XBig12= 2.23D-07 4.71D-05. 12 vectors produced by pass 5 Test12= 7.88D-15 1.52D-09 XBig12= 1.54D-11 3.88D-07. 2 vectors produced by pass 6 Test12= 7.88D-15 1.52D-09 XBig12= 2.81D-15 6.55D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 323 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 196.432 15.118 111.079 -13.288 -2.198 66.884 495.240 83.378 230.061 -68.215 -6.909 118.792 (Enter /mnt/data/applications/G09/g09/l716.exe) PT872.200S 2017-04-11T16:59:14.000+02:00 -18.85335 -18.80767 -18.77108 -18.74222 -14.06273 -10.08040 -10.00687 -10.00147 -9.99083 -9.98179 -9.96020 -9.95102 -9.93776 -9.91855 -1.05894 -0.98058 -0.96991 -0.92949 -0.92569 -0.78144 -0.75808 -0.69538 -0.69026 -0.61726 -0.58193 -0.57597 -0.54137 -0.52307 -0.48505 -0.46645 -0.44848 -0.44427 -0.43483 -0.43192 -0.41520 -0.40949 -0.38968 -0.37986 -0.37218 -0.35924 -0.35494 -0.34436 -0.33917 -0.31723 -0.30719 -0.27676 -0.26518 -0.22591 -0.20874 -0.18713 -0.11787 -0.09318 -0.08603 -0.01632 -0.00201 0.04013 0.04947 0.07245 0.07560 0.08674 0.10076 0.11259 0.11971 0.12778 0.14326 0.15456 0.16267 0.17141 0.19401 0.20231 0.21224 0.22304 0.22857 0.24204 0.25288 0.26170 0.27518 0.29220 0.29817 0.31166 0.31989 0.32739 0.33553 0.34419 0.35081 0.36959 0.37177 0.38157 0.38606 0.41152 0.41661 0.42331 0.43352 0.46076 0.47516 0.48141 0.49459 0.49671 0.51405 0.52122 0.52801 0.55009 0.57278 0.58490 0.60737 0.62282 0.65439 0.67641 0.69760 0.70732 0.72877 0.73873 0.75951 0.78621 0.78980 0.80972 0.81064 0.81667 0.84262 0.85972 0.88402 0.91562 0.93329 0.95353 0.96940 0.97648 1.01337 1.02895 1.07075 1.10426 1.11289 1.19316 1.29463 1.30864 1.33218 1.47730 1.54294 1.63641 1.65469 1.70596 22.25342 22.36702 22.48646 22.52302 22.53656 22.55010 22.61874 22.69119 22.71024 31.48606 41.40692 41.48706 41.52622 41.56365 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 O O O O N C C C C C C C C C H H H H H H H -0.418365 -0.151741 -0.204008 -0.206171 -0.427640 0.332370 -0.221372 0.275290 -0.369678 -0.634859 -0.431053 0.077901 0.076601 0.201785 0.283221 0.288640 0.335652 0.271549 0.270464 0.255838 0.395575 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 C C C C C C C C C -0.022790 -0.151741 -0.204008 -0.206171 -0.091988 0.332370 0.061849 0.275290 -0.081038 -0.092846 -0.175215 0.077901 0.076601 0.201785 0.00000 3.28683145e+00 -1.76427034e-01 -8.69049992e-01 1.96431542e+02 1.51184080e+01 1.11078934e+02 -1.32878050e+01 -2.19813449e+00 6.68841286e+01 -7.3442 -6.2850 0.0010 0.0011 0.0012 9.0424 30.2032 44.9024 56.2627 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 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 30.1913 44.8909 56.2485 108.9594 150.0781 230.5081 300.3169 307.6190 328.5449 344.8686 384.9457 422.8476 432.9226 486.7519 502.5776 517.8511 593.8504 625.4558 642.0434 650.6976 676.4388 700.5254 767.8995 792.8284 822.9812 839.7663 858.3404 875.1251 931.6017 974.4850 1066.6598 1074.9372 1096.7647 1156.2279 1164.1961 1204.6659 1225.6164 1240.7100 1249.2416 1278.7955 1293.1622 1299.8245 1391.8814 1410.3491 1429.9858 1559.1008 1620.9226 1636.5082 1645.2675 1669.4041 2937.4000 2963.0951 3063.5917 3149.7444 3214.9059 3515.4514 3604.2181 8.7315 7.7121 9.8492 3.9895 5.7851 3.7475 5.4945 7.3122 5.2768 4.1867 5.1749 6.2902 4.1873 1.9386 2.7313 3.2557 3.0109 2.9037 2.6074 3.0764 2.7038 6.8800 6.1425 2.0696 3.1572 3.0487 1.4616 3.8597 2.7709 2.3935 2.3475 3.4830 1.8269 2.8304 1.2340 1.4971 1.6507 4.0984 1.9690 1.3949 1.9406 1.9858 2.5888 1.2949 1.9422 9.3963 9.1385 9.5913 8.4369 10.1753 1.0811 1.0672 1.0916 1.0917 1.0984 1.0643 1.0797 0.0047 0.0092 0.0184 0.0279 0.0768 0.1173 0.2920 0.4077 0.3356 0.2934 0.4518 0.6627 0.4624 0.2706 0.4065 0.5144 0.6256 0.6693 0.6333 0.7675 0.7289 1.9892 2.1340 0.7665 1.2599 1.2667 0.6345 1.7416 1.4169 1.3392 1.5736 2.3712 1.2948 2.2294 0.9854 1.2801 1.4609 3.7171 1.8104 1.3440 1.9120 1.9768 2.9550 1.5175 2.3400 13.4572 14.1466 15.1344 13.4557 16.7078 5.4960 5.5207 6.0366 6.3815 6.6886 7.7496 8.2638 2.7546 4.1022 0.8282 3.6294 1.7422 2.2862 2.4316 1.1367 3.0749 4.1689 22.6990 11.0737 25.7383 54.7636 60.1556 28.5640 31.5919 44.2029 49.0636 7.2068 76.5894 1.6432 3.6346 18.8694 0.7582 3.5320 42.2738 45.6465 12.6491 25.4834 140.3624 115.1028 19.6857 43.4872 2.9767 56.3204 17.6346 10.3893 23.0100 8.8440 34.1269 15.7836 39.6672 8.8051 14.9970 292.7949 332.6856 71.3096 236.3285 240.4992 23.2851 2.9800 4.5492 4.8339 2.6890 40.2195 87.1608 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.37 0.17 0.38 0.11 -0.07 0.20 0.02 -0.02 -0.07 0.18 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