Gaussian 09 GINC-KIMIK2070 CBGUSER 000102603 EM64L-G09RevD.01 26-Jul-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 124.09570000000001 0 1 AuxInfo=1/0/N:9,10,5,7,6,4,8,2,3,1/CRV:4.3,5.3,7.3,8.3,9.3,10.1/rA:22O1C3C3CCC3C3C3CCHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s4s6;s1s3;s5;s8;s4;s4;s5;s5;s6;s7;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10933.inp" -scrdir="/scratch/" chk=000102603.chk nprocshared=4 mem=3GB #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 000102603 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 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 (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 2 2 2 3 3 4 4 4 5 5 5 6 6 7 8 9 9 9 10 10 10 8 3 5 6 4 8 7 11 12 9 13 14 7 15 16 10 17 18 19 20 21 22 1.2388 1.3428 1.4858 1.4486 1.5002 1.4538 1.5006 1.0943 1.0941 1.5214 1.0965 1.0969 1.3405 1.0787 1.0795 1.5132 1.0948 1.0954 1.0948 1.0934 1.0928 1.094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 5 2 2 4 3 3 3 7 7 11 2 2 2 9 9 13 2 2 7 4 4 6 1 1 3 5 5 5 17 17 18 8 8 8 20 20 21 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 5 6 6 4 8 8 7 11 12 11 12 12 9 13 14 13 14 14 7 15 15 6 16 16 3 10 10 17 18 19 18 19 19 20 21 22 21 22 22 130.7682 108.4257 120.8061 110.3624 127.0482 122.5895 101.7862 111.5685 112.0746 110.9065 110.3915 109.8969 112.164 110.0901 110.268 108.9507 109.544 105.606 109.8669 124.4991 125.634 109.5589 125.0307 125.4104 121.0691 120.4957 118.434 111.6391 111.1988 110.0941 108.0578 107.8793 107.8278 110.3606 109.6985 109.273 110.4126 107.8244 109.2342 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 6 3 3 3 6 6 6 3 3 5 5 2 2 2 8 8 8 2 2 4 4 3 3 11 11 12 12 2 2 2 13 13 13 14 14 14 2 2 15 15 1 1 1 3 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 3 3 3 3 5 5 5 5 5 5 6 6 6 6 4 4 4 4 4 4 8 8 8 8 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 7 7 7 7 10 10 10 10 10 10 4 8 4 8 9 13 14 9 13 14 7 15 7 15 7 11 12 7 11 12 1 10 1 10 6 16 6 16 6 16 17 18 19 17 18 19 17 18 19 4 16 4 16 20 21 22 20 21 22 -179.9664 -0.0087 0.0045 179.9623 -90.0034 31.4885 147.6193 90.0287 -148.4795 -32.3486 0.0017 179.8997 179.9761 -0.1259 -0.0083 -118.3323 117.9426 -179.9682 61.7078 -62.0174 30.396 -150.006 -149.651 29.9469 0.0093 -179.9308 118.8059 -61.1341 -119.1434 60.9165 59.3799 -61.3872 179.1704 -62.7631 176.4699 57.0274 -177.8326 61.4004 -58.0421 -0.0072 179.9326 -179.9038 0.036 -136.7773 101.3514 -18.3756 43.6224 -78.2489 162.0241 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 120 132 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 22 22 22 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= 3570 NPrTT= 18012 LenC2= 3466 LenP2D= 12455. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 1.17D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00061 0.00165 0.00460 0.00659 0.01003 0.01366 0.01687 0.01747 0.02226 0.03053 0.03793 0.04450 0.04915 0.05531 0.05597 0.05774 0.06704 0.07008 0.07306 0.08765 0.09125 0.09780 0.12842 0.15473 0.15930 0.15995 0.16001 0.16013 0.16096 0.16175 0.16412 0.21788 0.22395 0.23844 0.24299 0.24836 0.25680 0.27149 0.29860 0.31038 0.31435 0.31726 0.33762 0.34029 0.34110 0.34175 0.34250 0.34288 0.34359 0.34374 0.34399 0.34769 0.34985 0.36070 0.36221 0.37633 0.38400 0.50684 0.57551 0.83368 RFO step: Lambda=-3.37978165D-09. 1 2 0.00033646 0.00000011 0.00000015 0.00000011 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 A38 A39 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 2.41305 2.64249 2.85145 2.78329 2.87872 2.78178 2.85707 2.09796 2.09694 2.94024 2.08504 2.09241 2.59912 2.06689 2.06521 2.89387 2.08462 2.08888 2.08795 2.09204 2.08989 2.08030 2.23821 1.89301 2.15183 1.89660 2.21242 2.17395 1.81078 1.95907 1.96175 1.93973 1.94705 1.84828 1.94965 1.91361 1.91067 1.88165 1.90795 1.89952 1.92095 2.15646 2.20576 1.90343 2.16420 2.21555 2.13779 2.09170 2.05362 1.91761 1.94682 1.92236 1.89864 1.88759 1.88955 1.93003 1.94717 1.90504 1.87204 1.90018 1.90863 3.12790 -0.03571 0.00341 3.12299 -1.49533 0.58943 2.67207 1.62685 -2.57157 -0.48894 -0.00282 -3.14060 -3.12834 0.01707 -0.00276 -2.09854 2.10324 -3.12293 1.06447 -1.01694 0.11388 -3.01509 -3.05304 0.10117 0.00103 -3.13803 2.10990 -1.02917 -2.11486 1.02926 1.10671 -1.00021 -3.09887 -0.99683 -3.10374 1.08078 -3.05911 1.11717 -0.98150 0.00098 3.13995 3.13863 -0.00559 -1.97981 2.22140 0.11017 1.14951 -0.93247 -3.04370 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00002 0.00003 0.00003 0.00002 0.00006 0.00001 -0.00002 0.00002 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00002 -0.00001 0.00006 -0.00007 0.00011 -0.00012 0.00003 0.00006 -0.00003 -0.00004 0.00003 0.00003 -0.00004 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00007 -0.00009 0.00002 -0.00001 0.00005 -0.00004 0.00008 0.00012 0.00006 0.00010 0.00021 0.00026 0.00016 0.00024 0.00029 0.00019 0.00001 0.00001 -0.00001 -0.00002 -0.00010 -0.00026 -0.00029 -0.00013 -0.00030 -0.00032 -0.00028 -0.00037 -0.00024 -0.00032 0.00010 -0.00001 0.00023 0.00012 0.00026 0.00015 -0.00002 -0.00004 -0.00002 -0.00004 -0.00005 -0.00003 -0.00001 -0.00003 -0.00001 -0.00007 0.00004 -0.00007 0.00005 -0.00091 -0.00088 -0.00079 -0.00083 -0.00080 -0.00070 0.00001 0.00004 0.00000 -0.00001 -0.00003 -0.00002 -0.00002 -0.00001 0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00009 -0.00007 0.00007 -0.00005 -0.00005 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00005 0.00000 -0.00002 0.00002 0.00000 -0.00004 0.00003 0.00002 0.00000 -0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00010 0.00001 0.00009 -0.00001 -0.00032 -0.00035 -0.00029 -0.00031 -0.00033 -0.00028 -0.00002 0.00002 -0.00003 0.00001 -0.00012 -0.00026 -0.00020 -0.00003 -0.00017 -0.00011 0.00020 0.00020 0.00010 0.00009 0.00010 0.00012 0.00026 0.00027 0.00020 0.00022 -0.00007 -0.00007 -0.00009 -0.00005 -0.00006 -0.00007 -0.00010 -0.00010 -0.00012 -0.00006 -0.00008 -0.00010 -0.00012 0.00005 0.00004 0.00007 0.00005 0.00005 0.00007 -0.00002 0.00002 0.00003 0.00002 -0.00001 0.00004 -0.00001 -0.00003 0.00005 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00000 0.00003 -0.00001 -0.00003 0.00000 -0.00004 0.00004 0.00001 0.00015 -0.00014 0.00019 -0.00017 -0.00003 0.00004 -0.00003 -0.00005 0.00001 0.00002 0.00000 -0.00001 -0.00003 0.00004 0.00001 -0.00005 0.00004 0.00001 0.00003 -0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00008 -0.00008 0.00002 -0.00002 0.00007 -0.00006 0.00018 0.00013 0.00014 0.00009 -0.00012 -0.00009 -0.00014 -0.00007 -0.00004 -0.00009 -0.00001 0.00003 -0.00005 -0.00001 -0.00021 -0.00052 -0.00049 -0.00016 -0.00046 -0.00044 -0.00008 -0.00017 -0.00014 -0.00023 0.00021 0.00012 0.00048 0.00039 0.00046 0.00037 -0.00009 -0.00011 -0.00010 -0.00009 -0.00011 -0.00010 -0.00011 -0.00013 -0.00013 -0.00013 -0.00003 -0.00017 -0.00007 -0.00086 -0.00084 -0.00072 -0.00077 -0.00075 -0.00063 2.41303 2.64251 2.85148 2.78331 2.87871 2.78182 2.85707 2.09792 2.09699 2.94021 2.08504 2.09242 2.59911 2.06689 2.06521 2.89386 2.08462 2.08888 2.08795 2.09203 2.08992 2.08030 2.23825 1.89301 2.15180 1.89659 2.21238 2.17399 1.81078 1.95921 1.96162 1.93991 1.94688 1.84825 1.94969 1.91358 1.91062 1.88166 1.90797 1.89952 1.92095 2.15643 2.20580 1.90344 2.16415 2.21559 2.13780 2.09173 2.05359 1.91760 1.94683 1.92235 1.89866 1.88759 1.88955 1.93011 1.94709 1.90505 1.87202 1.90025 1.90856 3.12808 -0.03558 0.00356 3.12308 -1.49544 0.58935 2.67193 1.62679 -2.57161 -0.48903 -0.00283 -3.14057 -3.12839 0.01706 -0.00297 -2.09906 2.10275 -3.12309 1.06400 -1.01737 0.11380 -3.01526 -3.05319 0.10094 0.00124 -3.13792 2.11038 -1.02878 -2.11440 1.02963 1.10662 -1.00031 -3.09897 -0.99692 -3.10385 1.08068 -3.05922 1.11704 -0.98162 0.00085 3.13992 3.13846 -0.00566 -1.98067 2.22056 0.10944 1.14873 -0.93322 -3.04434 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.001321 0.000336 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.987404e-09 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 2 2 2 3 3 4 4 4 5 5 5 6 6 7 8 9 9 9 10 10 10 8 3 5 6 4 8 7 11 12 9 13 14 7 15 16 10 17 18 19 20 21 22 1.2769 1.3983 1.5089 1.4729 1.5234 1.4721 1.5119 1.1102 1.1097 1.5559 1.1034 1.1073 1.3754 1.0938 1.0929 1.5314 1.1031 1.1054 1.1049 1.1071 1.1059 1.1008 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 5 2 2 4 3 3 3 7 7 11 2 2 2 9 9 13 2 2 7 4 4 6 1 1 3 5 5 5 17 17 18 8 8 8 20 20 21 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 5 6 6 4 8 8 7 11 12 11 12 12 9 13 14 13 14 14 7 15 15 6 16 16 3 10 10 17 18 19 18 19 19 20 21 22 21 22 22 128.2402 108.4616 123.2907 108.667 126.7622 124.5581 103.7499 112.2462 112.4001 111.1381 111.5579 105.8984 111.7067 109.6415 109.4736 107.8107 109.3174 108.8346 110.0625 123.5563 126.3809 109.0587 123.9995 126.9417 122.4864 119.8457 117.6639 109.8708 111.5444 110.1432 108.7843 108.151 108.2633 110.5827 111.5649 109.1505 107.2597 108.8724 109.3563 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 6 6 3 3 3 6 6 6 3 3 5 5 2 2 2 8 8 8 2 2 4 4 3 3 11 11 12 12 2 2 2 13 13 13 14 14 14 2 2 15 15 1 1 1 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 3 3 3 3 5 5 5 5 5 5 6 6 6 6 4 4 4 4 4 4 8 8 8 8 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 7 7 7 7 10 10 10 10 10 4 8 4 8 9 13 14 9 13 14 7 15 7 15 7 11 12 7 11 12 1 10 1 10 6 16 6 16 6 16 17 18 19 17 18 19 17 18 19 4 16 4 16 20 21 22 20 21 179.2155 -2.0461 0.1956 178.9341 -85.6758 33.7721 153.0982 93.2119 -147.3401 -28.014 -0.1616 -179.943 -179.2406 0.9779 -0.1581 -120.2376 120.5066 -178.9309 60.9896 -58.2662 6.5248 -172.7518 -174.9265 5.7968 0.059 -179.7962 120.8883 -58.9668 -121.1726 58.9723 63.4096 -57.3076 -177.5521 -57.114 -177.8312 61.9243 -175.274 64.0089 -56.2356 0.0564 179.9061 179.8302 -0.3201 -113.4347 127.2769 6.3121 65.8618 -53.4266 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 124.09570000000001 AuxInfo=1/0/N:9,10,5,7,6,4,8,2,3,1/CRV:4.3,5.3,7.3,8.3,9.3,10.1/rA:22O1C3C3CCC3C3C3CCHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s4s6;s1s3;s5;s8;s4;s4;s5;s5;s6;s7;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.955463 0.000000 2.346651 1.342786 0.000000 3.668057 2.335710 1.500196 0.000000 3.094623 1.485775 2.572193 3.800895 0.000000 4.319335 1.448550 2.265163 2.322862 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5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|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 1.13247 0.85921 0.97108 0.86518 1.34809 1.07026 0.97150 0.44410 0.21002 0.34772 1.17442 0.81377 0.76610 0.38462 0.92039 0.91986 0.75031 -0.12828 -0.10860 0.15589 1.17427 0.81381 0.74783 0.42248 0.92844 0.88633 0.82567 -0.01874 -0.09319 0.20300 1.17419 0.81415 0.72985 0.63375 0.90118 0.89415 0.92734 0.11113 0.12112 0.24809 1.17418 0.81421 0.72401 0.65462 0.93419 0.88135 0.89691 0.18914 0.10608 0.13694 1.17439 0.81400 0.75992 0.49723 0.94548 0.91102 0.77902 0.20635 0.05355 0.23605 1.17443 0.81410 0.75752 0.50273 0.89024 0.94826 0.75751 0.03625 0.15606 0.21412 1.17455 0.81377 0.79017 0.32916 0.94050 0.86216 0.69442 0.12301 0.05738 0.16275 1.17422 0.81436 0.72856 0.67268 0.93364 0.90267 0.88667 0.23799 0.18519 0.15918 1.17417 0.81424 0.72988 0.69466 0.89593 0.93676 0.92132 0.17573 0.21887 0.20393 0.50722 0.23877 0.50758 0.25046 0.51413 0.25063 0.51861 0.27214 0.52137 0.21700 0.51930 0.23362 0.51103 0.22728 0.51573 0.27527 0.51567 0.26440 0.51213 0.25772 0.50954 0.25538 0.50857 0.23506 0.7917 -3.2004 0.5996 3.3510 -56.2896 -60.9597 -60.4462 5.5848 -0.1627 2.8400 2.9422 -1.7278 -1.2144 5.5848 -0.1627 2.8400 1.0804 -21.3650 -1.1115 11.0955 -10.7261 4.4869 -4.5925 -0.5563 0.9403 -1.5442 -1009.0558 -833.1213 -142.9479 -37.2875 10.4859 -22.4036 13.3400 9.6599 2.8535 -326.7744 -198.5642 -167.4287 8.5704 -2.0321 -4.7076 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.09570000000001 AuxInfo=1/0/N:9,10,5,7,6,4,8,2,3,1/CRV:4.3,5.3,7.3,8.3,9.3,10.1/rA:22O1C3C3CCC3C3C3CCHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s4s6;s1s3;s5;s8;s4;s4;s5;s5;s6;s7;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.997715 0.000000 2.411781 1.398344 0.000000 3.815577 2.374777 1.523354 0.000000 3.010589 1.508921 2.616144 3.854825 0.000000 4.414754 1.472852 2.330032 2.352783 2.624090 0.000000 4.784443 2.334707 2.387737 1.511897 3.769313 1.375396 0.000000 1.276931 2.566368 1.472056 2.651714 3.213606 3.765141 3.817397 0.000000 3.411705 2.536599 3.429056 4.634649 1.555906 3.489012 4.575537 3.822990 0.000000 2.433508 3.902456 2.570072 3.051707 4.727702 4.853283 4.506082 1.531368 5.307779 0.000000 4.184203 3.146414 2.198563 1.110192 4.561737 3.117761 2.174614 3.006378 5.042673 3.102299 0.000000 4.214955 3.149224 2.200058 1.109652 4.571133 3.123293 2.179463 2.991499 5.536256 2.989082 1.771661 0.000000 2.424914 2.147899 2.815213 4.231999 1.103353 3.460676 4.445203 2.936327 2.165276 4.416725 4.969101 4.771783 0.000000 4.039148 2.148682 3.445008 4.473447 1.107258 2.748345 4.057148 4.204421 2.187844 5.682839 5.279772 5.126531 1.797839 0.000000 5.261978 2.268587 3.370397 3.416685 2.926697 1.093750 2.207397 4.758065 3.683190 5.920825 4.128621 4.133751 3.883183 2.654608 0.000000 5.853515 3.395956 3.444901 2.308259 4.777240 2.211971 1.092863 4.834043 5.532886 5.354378 2.700585 2.706784 5.497979 4.940603 2.680980 0.000000 2.815202 2.816826 3.260927 4.525613 2.191927 3.943669 4.786821 3.318067 1.103136 4.697644 4.755970 5.426034 2.478252 3.099321 4.374125 5.782032 0.000000 4.274010 2.795597 3.782190 4.702680 2.214922 3.303920 4.381810 4.452248 1.105387 5.870195 5.008320 5.705842 3.099354 2.574382 3.312233 5.205056 1.795576 0.000000 4.004786 3.488501 4.416570 5.687629 2.196735 4.424913 5.597056 4.653298 1.104895 6.145765 6.132961 6.541407 2.514829 2.503072 4.464348 6.541613 1.788044 1.791137 0.000000 3.122055 4.205222 2.906839 3.115913 5.124498 5.002604 4.535632 2.182354 5.959606 1.107058 3.364409 2.663231 4.775473 5.952592 6.061767 5.293668 5.496945 6.524184 6.790944 0.000000 3.207259 4.210492 2.833886 2.882420 5.218320 4.941067 4.372559 2.193881 5.638054 1.105923 2.543652 2.906367 5.107270 6.183082 6.026671 5.093563 4.979186 6.024336 6.569219 1.781900 0.000000 2.531651 4.714443 3.480736 4.131874 5.297657 5.807328 5.565471 2.159400 5.738146 1.100848 4.121647 4.080569 4.822720 6.297672 6.848043 6.439346 5.004133 6.408492 6.456355 1.796065 1.800545 0.000000 1.5384323 1.3125552 0.7577408 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= 123 123 123 123 123 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 3570 NPrTT= 18012 LenC2= 3464 LenP2D= 12382. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 1.21D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 123 123 123 123 123 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -424.515674270304 -424.605296936161 -0.089622665857 -424.688332871916 -0.083035935755 -422.712240100638 1.976092771278 -424.552164662093 -1.839924561455 -424.760850283408 -0.208685621315 -424.770473794041 -0.009623510633 -424.771851127847 -0.001377333806 -424.772039823105 -0.000188695259 -424.772040242926 -0.000000419821 -424.772001916089 0.000038326838 -424.772001867518 0.000000048571 -424.772002078468 -0.000000210950 -424.772002117291 -0.000000038823 -424.772002125040 -0.000000007749 -424.772002126180 -0.000000001140 -424.772002126193 -0.000000000013 -424.772002126203 -0.000000000010 -424.772002126196 0.000000000007 -424.772002126 19 4.233762486297e+02 -2.019212748149e+03 6.559636784539e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31105225. IVT= 66210 IEndB= 66210 NGot= 402653184 MDV= 372551850 LenX= 372551850 LenY= 372536033 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.11492208e-01 -1.25914890e+00 2.35882661e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.001213249 0.050058718 -0.007600664 0.035887520 0.016638959 0.008821687 -0.039707760 -0.010666613 -0.007177890 0.009209900 -0.002535660 0.004785351 -0.008443936 0.006372104 0.011218621 0.019290102 0.009070325 0.004931201 -0.006958889 -0.028590584 -0.008476566 -0.003061592 -0.024824020 0.005494909 0.004274935 0.006629685 -0.008237692 -0.001292615 0.002526471 0.005513969 -0.005918980 -0.004650449 -0.006769344 -0.007749424 -0.005995394 0.001839106 -0.005837150 0.003986299 0.000682022 0.006507051 -0.002679752 0.002845331 0.010068504 0.001990207 0.002564383 0.001495249 -0.009569826 -0.002740617 -0.005433709 -0.000276701 -0.001511056 0.005409458 -0.002692060 -0.003957154 0.002652150 0.006473018 0.001191977 -0.000858513 -0.008373031 0.003056283 -0.004308908 -0.006942947 -0.004449996 -0.004010142 0.004051252 -0.002023861 0.050058718 0.011936242 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -424.785633020518 -424.785641440745 -0.000008420227 -424.785641430672 0.000000010073 -424.785641446957 -0.000000016286 -424.785641451961 -0.000000005003 -424.785641452317 -0.000000000357 -424.785641452404 -0.000000000087 -424.785641452404 0.000000000000 -424.785641452 8 4.225769164059e+02 -2.001899251494e+03 6.478098563493e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31103836. IVT= 66210 IEndB= 66210 NGot= 402653184 MDV= 372551850 LenX= 372551850 LenY= 372536033 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= 7750 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 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 -18.735233 -9.976872 -9.925242 -9.919562 -9.917792 -9.912159 -9.908383 -9.893597 -9.892179 -9.878955 -0.926322 -0.797108 -0.702501 -0.683981 -0.640518 -0.634938 -0.560118 -0.533210 -0.502493 -0.447449 -0.431044 -0.411053 -0.388059 -0.380627 -0.377970 -0.370038 -0.362278 -0.340395 -0.333506 -0.325797 -0.319696 -0.303177 -0.297200 -0.285624 -0.265246 -0.202319 -0.186219 -0.094953 -0.020868 0.042727 0.082011 0.092009 0.113489 0.118356 0.119142 0.127658 0.134163 0.144967 0.150940 0.157376 0.167733 0.176615 0.185527 0.190677 0.202131 0.206062 0.215849 0.228254 0.246434 0.252942 0.261683 0.268219 0.277272 0.283160 0.303330 0.311075 0.326031 0.331337 0.347062 0.352552 0.367690 0.384208 0.390714 0.401479 0.420429 0.424777 0.428164 0.436959 0.470491 0.485630 0.516731 0.527225 0.543088 0.553162 0.566676 0.611945 0.644301 0.666785 0.714501 0.774130 0.778995 0.802110 0.849391 0.891732 0.898692 0.913705 0.945308 0.971693 1.019086 1.029420 1.067447 1.093613 1.109926 1.117716 1.126865 1.130255 1.145686 1.150867 1.193855 1.231186 1.291389 1.373051 1.415700 1.701387 22.331764 22.478847 22.567537 22.599958 22.607404 22.629927 22.664367 22.705992 22.758465 41.568202 29.117363 15.956813 15.955284 15.956451 15.955793 15.955023 15.953712 15.957184 15.954870 15.957806 2.604712 1.469619 1.395297 1.586934 1.519321 1.499515 1.452879 1.465596 1.308942 1.181654 1.474172 0.911859 1.131986 1.233102 1.032895 1.461457 1.251338 1.328600 1.293428 1.304215 1.636938 1.562566 1.298300 1.206405 1.177031 1.434476 2.344925 1.642076 1.614434 1.652179 1.093171 1.110875 1.036641 1.173581 1.097908 1.105185 1.066044 1.281516 1.164470 1.032656 1.095175 1.084176 1.145289 1.144496 1.246203 1.419901 1.210472 1.052721 1.458037 1.216181 1.270974 1.428298 1.416860 1.532231 1.881058 1.347982 1.675181 1.503465 1.868718 1.425965 1.730695 1.968045 1.961525 1.646511 2.019637 2.253088 2.057306 1.864987 2.298252 2.167106 1.763858 1.660897 2.973455 2.286531 2.139253 2.454798 2.429504 3.007089 1.879238 2.491015 2.528385 2.476847 2.994793 2.774751 2.754979 2.950836 3.013534 3.030410 2.591832 3.068766 2.799837 2.810256 2.602273 2.648489 2.631931 2.685186 2.755673 2.615235 2.850013 2.606441 2.663613 2.736314 2.837477 5.174889 57.414387 57.403566 57.416848 57.403788 57.401261 57.389438 57.382032 57.381317 57.394083 105.844079 4.225769164059D+02 PT1431.900S 2017-07-26T19:59:52.000+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 22 O C C C C C C C C C H H H H H H H H H H H H -0.219628 0.351519 0.110091 -0.554962 -0.511638 -0.377009 -0.251224 0.052140 -0.695177 -0.765494 0.254013 0.241953 0.235240 0.209245 0.261628 0.247079 0.261694 0.208997 0.219926 0.230154 0.235075 0.256375 0.00000 -9.91216 -9.90838 -9.89360 -9.89218 -9.87896 -0.92632 -0.79711 -0.70250 -0.68398 -0.64052 -0.63494 -0.56012 -0.53321 -0.50249 -0.44745 -0.43104 -0.41105 -0.38806 -0.38063 -0.37797 -0.37004 -0.36228 -0.34039 -0.33351 -0.32580 -0.31970 -0.30318 -0.29720 -0.28562 -0.26525 -0.20232 -0.18622 -0.09495 -0.02087 0.04273 0.08201 0.09201 0.11349 0.11836 0.11914 0.12766 0.13416 0.14497 0.15094 0.15738 0.16773 0.17662 0.18553 0.19068 0.20213 0.20606 0.21585 0.22825 0.24643 0.25294 0.26168 0.26822 0.27727 0.28316 0.30333 0.31108 0.32603 0.33134 0.34706 0.35255 0.36769 0.38421 0.39071 0.40148 0.42043 0.42478 0.42816 0.43696 0.47049 0.48563 0.51673 0.52722 0.54309 0.55316 0.56668 0.61195 0.64430 0.66678 0.71450 0.77413 0.77899 0.80211 0.84939 0.89173 0.89869 0.91370 0.94531 0.97169 1.01909 1.02942 1.06745 1.09361 1.10993 1.11772 1.12686 1.13026 1.14569 1.15087 1.19385 1.23119 1.29139 1.37305 1.41570 1.70139 22.33176 22.47885 22.56754 22.59996 22.60740 22.62993 22.66437 22.70599 22.75846 41.56820 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 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 -18.73523 -9.97687 -9.92524 -9.91956 -9.91779 -9.91216 -9.90838 -9.89360 -9.89218 -9.87896 -0.92632 -0.79711 -0.70250 -0.68398 -0.64052 -0.63494 -0.56012 -0.53321 -0.50249 -0.44745 -0.43104 -0.41105 -0.38806 -0.38063 -0.37797 -0.37004 -0.36228 -0.34039 -0.33351 -0.32580 -0.31970 -0.30318 -0.29720 -0.28562 -0.26525 -0.20232 -0.18622 -0.09495 -0.02087 0.04273 0.08201 0.09201 0.11349 0.11836 0.11914 0.12766 0.13416 0.14497 0.15094 0.15738 0.16773 0.17662 0.18553 0.19068 0.20213 0.20606 0.21585 0.22825 0.24643 0.25294 0.26168 0.26822 0.27727 0.28316 0.30333 0.31108 0.32603 0.33134 0.34706 0.35255 0.36769 0.38421 0.39071 0.40148 0.42043 0.42478 0.42816 0.43696 0.47049 0.48563 0.51673 0.52722 0.54309 0.55316 0.56668 0.61195 0.64430 0.66678 0.71450 0.77413 0.77899 0.80211 0.84939 0.89173 0.89869 0.91370 0.94531 0.97169 1.01909 1.02942 1.06745 1.09361 1.10993 1.11772 1.12686 1.13026 1.14569 1.15087 1.19385 1.23119 1.29139 1.37305 1.41570 1.70139 22.33176 22.47885 22.56754 22.59996 22.60740 22.62993 22.66437 22.70599 22.75846 41.56820 0.58056 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11866 0.01604 -0.00129 0.03947 0.00818 -0.00806 0.01522 -0.02563 0.00505 -0.00559 0.03464 0.00091 -0.02301 0.00786 0.00139 -0.03121 -0.02047 0.00342 0.01446 0.00937 -0.02733 0.00334 0.00246 -0.00579 -0.00093 -0.00084 0.00044 -0.00031 0.00046 0.00016 -0.00956 0.01145 -0.00987 0.01423 -0.00889 0.01632 -0.01141 -0.00176 -0.00021 -0.01827 -0.00516 -0.00540 0.00597 -0.00681 -0.00437 0.00147 -0.00571 0.00174 0.04508 0.00389 0.00414 -0.00219 0.01359 0.01091 0.01095 -0.00567 -0.00590 -0.00823 -0.00496 -0.00669 0.00678 -0.00298 -0.00419 -0.00682 -0.00851 0.01165 0.01452 -0.00476 -0.01031 -0.01070 0.00244 -0.00154 0.02350 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|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 1.13254 0.85916 0.97330 0.87528 1.35047 1.04458 0.96834 0.45488 0.22435 0.36748 1.17453 0.81383 0.76683 0.43604 0.90993 0.90947 0.71538 -0.13093 -0.10889 0.17340 1.17436 0.81390 0.74539 0.46752 0.91025 0.86937 0.81302 -0.03517 -0.10297 0.22174 1.17424 0.81418 0.72656 0.66133 0.89355 0.88679 0.91587 0.10883 0.13407 0.23387 1.17423 0.81423 0.72217 0.67843 0.93427 0.86343 0.88657 0.19011 0.10242 0.14017 1.17445 0.81407 0.75868 0.52542 0.93870 0.89369 0.76721 0.19483 0.05493 0.24091 1.17449 0.81414 0.75896 0.52435 0.88337 0.93716 0.74273 0.02823 0.14670 0.22677 1.17463 0.81381 0.78731 0.35974 0.92745 0.85272 0.68061 0.11167 0.05162 0.17765 1.17427 0.81438 0.72728 0.68655 0.93228 0.89454 0.86890 0.24420 0.18824 0.15533 1.17422 0.81425 0.72732 0.71191 0.88640 0.92963 0.91443 0.17713 0.22242 0.20787 0.50107 0.25438 0.50106 0.25755 0.50649 0.23852 0.51426 0.28388 0.51417 0.23271 0.51261 0.24587 0.50876 0.23899 0.51147 0.28015 0.51131 0.26923 0.50510 0.26105 0.50720 0.26830 0.50598 0.23862 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 O C C C C C C C C C H H H H H H H H H H H H -0.250375 0.340400 0.122578 -0.549287 -0.506033 -0.362888 -0.236888 0.062787 -0.685966 -0.765592 0.244544 0.241394 0.254991 0.201856 0.253117 0.241514 0.252249 0.208373 0.219464 0.233854 0.224503 0.255404 0.00000 3.96058591e-01 -1.38678656e+00 -2.06514944e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0067 -3.5249 -0.5249 3.7032 -56.0739 -60.7180 -61.4275 5.9565 1.4868 0.1216 3.3326 -1.3116 -2.0210 5.9565 1.4868 0.1216 -0.8693 -25.8930 -14.4810 11.1408 -11.2265 -3.4336 -5.3129 -1.0314 -8.6835 4.0678 -1020.3824 -871.0934 -146.4459 -31.4444 22.9084 -13.0169 -6.3918 18.0128 -9.3437 -335.3197 -204.1813 -177.3424 -6.9805 8.2348 -0.9698 0 -424.7856415 7.681E-9 7.373E-6 2.4777134,-0.9751152,-1.5025982,4.4285438,1.1053633,0.0903833 C01 [X(C9H12O1)] 0.3960586 -1.3867866 -0.2065149 @ 0.000002567 -0.000006190 -0.000001370 0.000005349 0.000006386 0.000004870 -0.000014094 -0.000020190 -0.000004213 0.000012697 0.000013037 -0.000030956 0.000004205 0.000008590 -0.000002638 -0.000000334 -0.000010649 -0.000001491 0.000002562 0.000005659 0.000009925 -0.000006130 0.000019536 -0.000000395 0.000001672 -0.000002612 -0.000001516 0.000004536 0.000004864 0.000009386 -0.000007220 -0.000006080 0.000012909 -0.000003509 -0.000003316 0.000013316 -0.000000602 -0.000000346 -0.000000803 0.000001373 -0.000004709 0.000000849 -0.000000656 0.000001433 0.000005202 -0.000005581 -0.000001724 -0.000004029 0.000001299 -0.000000997 0.000000456 0.000001636 -0.000000540 0.000000668 0.000000952 -0.000000895 0.000000118 -0.000000546 -0.000000214 -0.000001895 -0.000001354 -0.000002263 -0.000004108 0.000001180 0.000001219 -0.000004283 124.09570000000001 AuxInfo=1/0/N:9,10,5,7,6,4,8,2,3,1/CRV:4.3,5.3,7.3,8.3,9.3,10.1/rA:22O1C3C3CCC3C3C3CCHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s4s6;s1s3;s5;s8;s4;s4;s5;s5;s6;s7;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000102603 EM64L-G09RevD.01 26-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C9H12O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 124.09570000000001 0 1 AuxInfo=1/0/N:9,10,5,7,6,4,8,2,3,1/CRV:4.3,5.3,7.3,8.3,9.3,10.1/rA:22O1C3C3CCC3C3C3CCHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s4s6;s1s3;s5;s8;s4;s4;s5;s5;s6;s7;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22858.inp" -scrdir="/scratch/" chk=000102603-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000102603 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000152 0.000034 0.062175 0.019493 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.860331e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 506.7268146971 124 288 124 37 37 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 22 22 22 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 0 124.09570000000001 AuxInfo=1/0/N:9,10,5,7,6,4,8,2,3,1/CRV:4.3,5.3,7.3,8.3,9.3,10.1/rA:22O1C3C3CCC3C3C3CCHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s4s6;s1s3;s5;s8;s4;s4;s5;s5;s6;s7;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.997715 0.000000 2.411781 1.398344 0.000000 3.815578 2.374777 1.523354 0.000000 3.010589 1.508921 2.616144 3.854825 0.000000 4.414754 1.472852 2.330032 2.352783 2.624091 0.000000 4.784444 2.334707 2.387737 1.511897 3.769314 1.375397 0.000000 1.276931 2.566368 1.472056 2.651714 3.213607 3.765141 3.817397 0.000000 3.411705 2.536598 3.429055 4.634648 1.555905 3.489012 4.575537 3.822990 0.000000 2.433508 3.902456 2.570073 3.051707 4.727702 4.853283 4.506082 1.531367 5.307779 0.000000 4.184204 3.146415 2.198563 1.110192 4.561738 3.117762 2.174614 3.006378 5.042673 3.102299 0.000000 4.214955 3.149225 2.200059 1.109653 4.571134 3.123294 2.179464 2.991500 5.536257 2.989083 1.771662 0.000000 2.424914 2.147899 2.815212 4.231998 1.103353 3.460676 4.445204 2.936327 2.165276 4.416724 4.969101 4.771783 0.000000 4.039148 2.148682 3.445007 4.473446 1.107257 2.748345 4.057149 4.204421 2.187843 5.682838 5.279772 5.126532 1.797838 0.000000 5.261978 2.268587 3.370398 3.416686 2.926697 1.093750 2.207398 4.758066 3.683189 5.920826 4.128622 4.133752 3.883183 2.654608 0.000000 5.853515 3.395956 3.444900 2.308259 4.777240 2.211971 1.092862 4.834042 5.532886 5.354378 2.700585 2.706785 5.497978 4.940603 2.680980 0.000000 2.815202 2.816826 3.260927 4.525613 2.191927 3.943669 4.786821 3.318067 1.103136 4.697644 4.755970 5.426035 2.478252 3.099320 4.374126 5.782032 0.000000 4.274010 2.795597 3.782190 4.702680 2.214922 3.303920 4.381810 4.452248 1.105387 5.870195 5.008320 5.705843 3.099355 2.574382 3.312232 5.205055 1.795576 0.000000 4.004787 3.488501 4.416570 5.687629 2.196735 4.424914 5.597057 4.653298 1.104895 6.145765 6.132961 6.541407 2.514830 2.503072 4.464348 6.541613 1.788044 1.791137 0.000000 3.122054 4.205223 2.906839 3.115914 5.124499 5.002604 4.535632 2.182353 5.959606 1.107059 3.364409 2.663232 4.775472 5.952592 6.061768 5.293668 5.496944 6.524184 6.790944 0.000000 3.207260 4.210492 2.833887 2.882421 5.218320 4.941067 4.372559 2.193881 5.638054 1.105924 2.543652 2.906367 5.107270 6.183082 6.026671 5.093562 4.979186 6.024336 6.569219 1.781901 0.000000 2.531651 4.714444 3.480736 4.131875 5.297658 5.807329 5.565472 2.159401 5.738146 1.100849 4.121647 4.080570 4.822720 6.297672 6.848044 6.439346 5.004133 6.408492 6.456355 1.796066 1.800546 0.000000 C9H12O 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 0 124.09570000000001 AuxInfo=1/0/N:9,10,5,7,6,4,8,2,3,1/CRV:4.3,5.3,7.3,8.3,9.3,10.1/rA:22O1C3C3CCC3C3C3CCHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s4s6;s1s3;s5;s8;s4;s4;s5;s5;s6;s7;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.5384322 1.3125550 0.7577407 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= 3570 NPrTT= 18012 LenC2= 3464 LenP2D= 12382. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 1.21D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 122 123 123 123 123 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -424.545910156764 -424.625310304744 -0.079400147980 -424.669096478398 -0.043786173655 -422.597184154287 2.071912324111 -424.569578985324 -1.972394831037 -424.769552483079 -0.199973497754 -424.781317011063 -0.011764527985 -424.785111816457 -0.003794805394 -424.785638010598 -0.000526194141 -424.785638608318 -0.000000597720 -424.785641144821 -0.000002536504 -424.785640687619 0.000000457203 -424.785640759719 -0.000000072101 -424.785640728611 0.000000031108 -424.785640779449 -0.000000050838 -424.785640782606 -0.000000003157 -424.785640783010 -0.000000000404 -424.785640783010 0.000000000000 -424.785640783025 -0.000000000016 -424.785640783 19 4.225768263321e+02 -2.001899021160e+03 6.478097393475e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31104044. IVT= 66418 IEndB= 66418 NGot= 402653184 MDV= 372551642 LenX= 372551642 LenY= 372535825 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= 7750 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 402652836 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31103340. 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 4.67D-15 1.45D-09 XBig12= 2.80D+02 1.02D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 4.67D-15 1.45D-09 XBig12= 1.09D+02 2.75D+00. 66 vectors produced by pass 2 Test12= 4.67D-15 1.45D-09 XBig12= 2.34D-01 5.89D-02. 66 vectors produced by pass 3 Test12= 4.67D-15 1.45D-09 XBig12= 8.75D-05 9.48D-04. 32 vectors produced by pass 4 Test12= 4.67D-15 1.45D-09 XBig12= 5.05D-09 1.08D-05. 3 vectors produced by pass 5 Test12= 4.67D-15 1.45D-09 XBig12= 3.15D-13 7.64D-08. 2 vectors produced by pass 6 Test12= 4.67D-15 1.45D-09 XBig12= 2.22D-16 1.86D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 301 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 100.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 121.287 3.327 118.569 -4.171 3.828 61.622 220.962 22.916 251.710 -13.463 14.161 99.417 (Enter /mnt/data/applications/G09/g09/l716.exe) PT627.600S 2017-07-26T20:03:41.000+02:00 -18.73524 -9.97687 -9.92525 -9.91956 -9.91779 -9.91216 -9.90839 -9.89360 -9.89218 -9.87896 -0.92632 -0.79711 -0.70250 -0.68398 -0.64052 -0.63494 -0.56012 -0.53321 -0.50249 -0.44745 -0.43105 -0.41105 -0.38806 -0.38063 -0.37797 -0.37004 -0.36228 -0.34039 -0.33351 -0.32580 -0.31970 -0.30318 -0.29720 -0.28562 -0.26525 -0.20232 -0.18622 -0.09495 -0.02087 0.04273 0.08201 0.09201 0.11348 0.11836 0.11914 0.12767 0.13416 0.14497 0.15094 0.15737 0.16773 0.17662 0.18552 0.19066 0.20212 0.20606 0.21585 0.22827 0.24642 0.25293 0.26168 0.26823 0.27726 0.28317 0.30332 0.31102 0.32605 0.33134 0.34706 0.35256 0.36768 0.38420 0.39072 0.40147 0.42041 0.42478 0.42816 0.43697 0.47046 0.48559 0.51668 0.52723 0.54309 0.55316 0.56667 0.61193 0.64429 0.66679 0.71444 0.77415 0.77901 0.80212 0.84939 0.89172 0.89870 0.91371 0.94530 0.97169 1.01908 1.02943 1.06745 1.09359 1.10992 1.11772 1.12687 1.13026 1.14569 1.15087 1.19387 1.23120 1.29139 1.37306 1.41570 1.70137 22.33176 22.47884 22.56753 22.59995 22.60740 22.62992 22.66436 22.70599 22.75846 41.56820 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 O C C C C C C C C C H H H H H H H H H H H H -0.250382 0.340441 0.122491 -0.549282 -0.506158 -0.362863 -0.236801 0.062826 -0.685973 -0.765590 0.244525 0.241377 0.255033 0.201871 0.253125 0.241499 0.252247 0.208383 0.219481 0.233851 0.224501 0.255397 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O C C C C C C C C C -0.250382 0.340441 0.122491 -0.063379 -0.049253 -0.109738 0.004698 0.062826 -0.005861 -0.051841 0.00000 4.35866621e-02 1.44995404e+00 1.34864938e-01 1.21287058e+02 3.32671984e+00 1.18569006e+02 -4.17083585e+00 3.82800465e+00 6.16215477e+01 -12.0394 -7.7687 -0.0008 -0.0006 0.0002 4.4920 44.1687 58.6003 96.3236 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 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