Gaussian 09 GINC-KIMIK2079 CBGUSER 000298684 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 164.07189999999997 0 1 AuxInfo=1/0/N:11,10,8,9,12,6,7,4,5,3,2,1/CRV:5.3,8.1/rA:22OOOO1OCCCCCCC3HHHHHHHHHH/rB:;s1;;s2;;s1s2s6;s6;s7;s8s9;s6;s3s4s6;s8;s8;s9;s9;s10;s10;s11;s11;s11;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20933.inp" -scrdir="/scratch/" chk=000298684.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000298684 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 2 3 4 5 6 6 6 6 7 8 8 8 9 9 9 10 10 11 11 11 3 7 5 7 12 12 22 7 8 11 12 9 10 13 14 10 15 16 17 18 19 20 21 1.4324 1.4581 1.4161 1.4357 1.4045 1.1994 1.0092 1.5551 1.5434 1.5191 1.532 1.5238 1.5418 1.1065 1.1056 1.5374 1.1062 1.108 1.1066 1.1036 1.1009 1.0996 1.0989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 3 5 1 2 7 7 7 8 8 11 1 1 1 2 2 6 6 6 6 10 10 13 7 7 7 10 10 15 8 8 8 9 9 17 6 6 6 19 19 20 3 3 4 1 2 3 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 7 7 12 22 8 11 12 11 12 12 2 6 9 6 9 9 10 13 14 13 14 14 10 15 16 15 16 16 9 17 18 17 18 18 19 20 21 20 21 21 4 6 6 109.4094 108.2913 109.4889 100.1789 105.1084 113.7702 102.1705 113.7053 112.0964 109.3997 107.0437 107.2618 107.8668 107.6826 116.4477 110.1481 107.7139 110.1885 111.4382 110.4589 111.481 105.5854 104.9472 111.5725 109.7763 112.1081 112.3877 106.1431 107.6889 110.3785 111.1396 110.2592 111.1744 106.2276 111.9881 111.3026 111.5305 106.3711 107.45 107.9375 117.4506 110.424 132.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 7 3 3 3 7 5 5 5 1 1 8 8 8 11 11 11 12 12 12 7 7 7 11 11 11 12 12 12 7 7 7 8 8 8 12 12 12 7 7 8 8 11 11 1 1 1 2 2 2 6 6 6 6 6 6 13 13 13 14 14 14 7 7 7 15 15 15 16 16 16 1 1 1 1 2 2 2 2 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 3 7 7 7 5 7 7 7 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 2 6 9 22 1 6 9 4 6 1 2 9 1 2 9 1 2 9 10 13 14 10 13 14 10 13 14 19 20 21 19 20 21 19 20 21 3 4 3 4 3 4 10 15 16 10 15 16 10 15 16 9 17 18 9 17 18 9 17 18 8 17 18 8 17 18 8 17 18 11.7572 105.0441 -10.2928 -128.9219 -98.5219 73.2923 -171.6522 -47.432 173.3971 -8.3333 -112.1299 132.9592 5.014 122.8451 7.9342 -120.011 5.0522 -109.8588 122.1961 8.415 -112.1422 130.9907 133.4806 12.9235 -103.9437 -101.7844 137.6585 20.7913 -55.9425 62.9854 -176.4039 -176.2364 -57.3085 63.3022 57.5937 176.5216 -62.8677 1.8751 179.8056 113.92 -68.1495 -118.9958 58.9347 100.463 -21.1667 -138.5459 -139.252 99.1183 -18.2609 -16.3043 -137.934 104.6867 -18.7946 101.6158 -140.7869 101.5923 -137.9973 -20.4 -141.344 -20.9336 96.6637 21.3354 -99.1501 143.3061 142.6141 22.1286 -95.4151 -97.9205 141.5939 24.0502 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 132 132 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= 4278 NPrTT= 22018 LenC2= 4128 LenP2D= 14868. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.88D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00339 0.00404 0.00514 0.01008 0.01099 0.01435 0.01812 0.02484 0.02828 0.04301 0.04631 0.04895 0.04963 0.05191 0.05447 0.05593 0.05864 0.05882 0.05987 0.06770 0.06882 0.06970 0.07269 0.07985 0.09132 0.10013 0.10716 0.11610 0.15295 0.15481 0.15994 0.16017 0.17748 0.18792 0.21368 0.22636 0.24819 0.25034 0.26344 0.27259 0.27903 0.28593 0.29873 0.30436 0.32811 0.32969 0.32972 0.33041 0.33098 0.33328 0.33409 0.33628 0.33733 0.33849 0.35615 0.39598 0.42112 0.44180 0.46117 1.02283 RFO step: Lambda=-5.87609471D-07. 1 2 3 0.00135082 0.00000204 0.00000000 0.00000359 0.00000319 0.00000319 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 2.91872 2.84060 2.88419 2.73489 2.69053 2.34286 1.89519 2.94515 2.97596 2.92276 2.90302 2.90164 2.93639 2.08897 2.08497 2.92730 2.08061 2.08957 2.08728 2.08418 2.08303 2.08397 2.08608 1.85823 1.87083 1.86725 1.74777 1.81139 2.02130 1.81966 1.95437 1.95911 1.89450 1.92375 1.84255 1.83459 1.90072 2.05397 1.89639 1.85412 1.88094 1.95064 1.92495 1.97570 1.87588 1.78312 1.95728 1.88698 1.99089 1.95550 1.88721 1.81948 1.93101 1.95645 1.91221 1.96157 1.88314 1.95544 1.92434 1.89751 1.88814 1.89456 1.90307 2.08832 1.93795 2.25624 0.37036 1.62792 -0.42206 -2.42544 -1.59156 1.15997 -3.10958 -0.94261 3.01368 -0.16407 -1.73427 2.48348 0.22607 2.39969 0.33426 -1.92315 0.31970 -1.74574 2.28004 0.20251 -1.86053 2.36530 2.39507 0.33203 -1.72532 -1.75201 2.46814 0.41078 -1.03447 1.06946 -3.12835 -3.10662 -1.00270 1.08269 1.00406 3.10798 -1.08982 -0.09468 3.00632 1.85468 -1.32751 -2.25881 0.84218 1.40288 -0.73617 -2.81516 -2.73186 1.41227 -0.66672 -0.56273 -2.70179 1.50241 -0.55232 1.50186 -2.67847 1.48139 -2.74761 -0.64476 -2.69943 -0.64524 1.45761 0.67561 -1.39148 2.79837 2.79162 0.72453 -1.36881 -1.34018 2.87592 0.78259 -0.00017 0.00014 -0.00002 -0.00009 0.00006 0.00034 -0.00012 -0.00004 0.00016 -0.00009 -0.00003 0.00007 0.00000 -0.00004 0.00001 -0.00001 0.00004 -0.00008 -0.00012 0.00008 -0.00002 0.00001 0.00000 0.00004 -0.00005 -0.00002 0.00002 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00003 0.00002 0.00000 0.00002 -0.00001 0.00003 -0.00001 0.00000 -0.00003 0.00000 0.00001 0.00006 -0.00001 -0.00003 -0.00002 -0.00003 0.00002 -0.00003 0.00000 0.00001 -0.00002 0.00004 0.00000 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00005 -0.00001 -0.00001 0.00001 0.00003 -0.00001 0.00008 0.00004 0.00004 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00003 -0.00002 -0.00004 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00002 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00003 -0.00004 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00005 0.00001 0.00002 0.00004 0.00000 0.00001 0.00003 -0.00001 0.00000 -0.00004 -0.00001 -0.00002 -0.00002 0.00001 0.00000 -0.00003 0.00000 -0.00001 -0.00018 -0.00005 -0.00018 0.00000 -0.00002 -0.00005 0.00001 0.00013 -0.00001 -0.00008 0.00008 0.00010 0.00000 0.00001 0.00001 0.00006 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00016 0.00017 0.00009 0.00007 0.00004 -0.00012 0.00001 0.00001 0.00002 0.00003 -0.00005 0.00001 0.00009 -0.00007 0.00002 0.00001 0.00015 -0.00006 0.00004 -0.00008 0.00001 -0.00007 0.00022 0.00006 -0.00006 0.00008 -0.00018 -0.00009 0.00008 -0.00005 0.00003 -0.00006 0.00008 -0.00007 0.00000 0.00002 0.00009 -0.00005 -0.00003 -0.00003 -0.00001 -0.00001 0.00007 -0.00045 0.00037 0.00047 0.00042 -0.00033 -0.00001 -0.00006 -0.00011 0.00004 0.00028 -0.00037 -0.00028 -0.00026 -0.00034 -0.00025 -0.00023 -0.00032 -0.00024 -0.00021 -0.00011 -0.00007 0.00003 -0.00022 -0.00018 -0.00008 -0.00015 -0.00011 -0.00001 0.00003 -0.00002 0.00001 0.00005 0.00000 0.00003 0.00000 -0.00005 -0.00002 0.00001 0.00028 0.00007 0.00034 0.00012 0.00039 0.00056 0.00030 0.00043 0.00059 0.00033 0.00045 0.00051 0.00025 0.00037 0.00043 0.00038 0.00027 0.00041 0.00035 0.00024 0.00028 0.00022 0.00011 -0.00056 -0.00051 -0.00044 -0.00031 -0.00026 -0.00018 -0.00052 -0.00047 -0.00039 -0.00054 0.00045 -0.00007 -0.00029 0.00013 0.00038 -0.00029 -0.00006 0.00053 -0.00033 -0.00016 0.00002 0.00002 -0.00010 0.00001 -0.00017 0.00014 -0.00021 -0.00033 0.00022 -0.00006 0.00001 0.00003 0.00017 -0.00027 -0.00008 0.00028 -0.00020 0.00039 0.00003 0.00015 -0.00057 0.00015 0.00012 -0.00021 -0.00007 0.00009 -0.00001 0.00005 0.00033 0.00004 -0.00012 -0.00039 0.00008 0.00006 0.00035 -0.00016 -0.00019 0.00002 -0.00026 0.00021 -0.00001 0.00000 -0.00008 0.00000 -0.00006 0.00014 0.00015 0.00021 -0.00029 0.00012 -0.00010 -0.00009 0.00017 0.00010 -0.00028 -0.00005 0.00004 -0.00001 0.00006 -0.00191 0.00396 0.00382 0.00396 0.00045 0.00008 0.00070 0.00063 0.00054 0.00042 0.00035 0.00026 0.00000 -0.00008 -0.00017 -0.00095 -0.00067 -0.00070 -0.00051 -0.00023 -0.00026 -0.00062 -0.00035 -0.00038 0.00018 0.00057 0.00041 0.00004 0.00043 0.00027 0.00057 0.00096 0.00079 -0.00012 -0.00051 -0.00059 -0.00098 -0.00068 -0.00107 -0.00030 -0.00046 -0.00050 -0.00020 -0.00036 -0.00040 -0.00004 -0.00020 -0.00024 0.00105 0.00104 0.00117 0.00107 0.00107 0.00120 0.00092 0.00092 0.00105 -0.00066 -0.00065 -0.00080 -0.00060 -0.00060 -0.00075 -0.00051 -0.00051 -0.00066 -0.00071 0.00039 -0.00025 -0.00029 0.00012 0.00033 -0.00028 0.00007 0.00052 -0.00041 -0.00008 0.00012 0.00002 -0.00009 0.00002 -0.00011 0.00012 -0.00020 -0.00033 0.00021 -0.00004 0.00002 0.00003 0.00032 -0.00009 0.00000 0.00036 -0.00016 0.00028 0.00004 0.00016 -0.00055 0.00018 0.00008 -0.00021 0.00002 0.00002 0.00001 0.00005 0.00047 -0.00002 -0.00009 -0.00047 0.00010 -0.00001 0.00056 -0.00010 -0.00026 0.00010 -0.00044 0.00011 0.00006 -0.00005 -0.00005 -0.00006 0.00003 0.00007 0.00015 0.00023 -0.00020 0.00007 -0.00013 -0.00012 0.00014 0.00008 -0.00023 -0.00051 0.00041 0.00046 0.00048 -0.00224 0.00395 0.00376 0.00385 0.00049 0.00036 0.00034 0.00035 0.00029 0.00008 0.00009 0.00003 -0.00033 -0.00031 -0.00038 -0.00105 -0.00074 -0.00067 -0.00072 -0.00041 -0.00034 -0.00077 -0.00046 -0.00039 0.00021 0.00055 0.00042 0.00010 0.00044 0.00030 0.00056 0.00090 0.00077 -0.00011 -0.00023 -0.00051 -0.00064 -0.00056 -0.00068 0.00026 -0.00016 -0.00007 0.00039 -0.00003 0.00005 0.00047 0.00005 0.00013 0.00148 0.00142 0.00144 0.00148 0.00142 0.00144 0.00120 0.00114 0.00116 -0.00122 -0.00117 -0.00123 -0.00092 -0.00086 -0.00093 -0.00104 -0.00098 -0.00105 2.91801 2.84099 2.88394 2.73461 2.69064 2.34320 1.89491 2.94522 2.97649 2.92235 2.90294 2.90176 2.93641 2.08888 2.08499 2.92718 2.08073 2.08938 2.08695 2.08440 2.08299 2.08400 2.08611 1.85855 1.87074 1.86725 1.74812 1.81123 2.02158 1.81970 1.95453 1.95856 1.89468 1.92383 1.84234 1.83462 1.90074 2.05398 1.89644 1.85459 1.88092 1.95056 1.92448 1.97580 1.87588 1.78368 1.95718 1.88672 1.99099 1.95506 1.88733 1.81953 1.93096 1.95640 1.91215 1.96160 1.88321 1.95559 1.92457 1.89731 1.88821 1.89442 1.90295 2.08846 1.93803 2.25601 0.36985 1.62832 -0.42160 -2.42495 -1.59380 1.16393 -3.10582 -0.93876 3.01417 -0.16370 -1.73393 2.48383 0.22635 2.39978 0.33435 -1.92312 0.31938 -1.74605 2.27966 0.20145 -1.86127 2.36463 2.39435 0.33162 -1.72566 -1.75278 2.46768 0.41040 -1.03426 1.07001 -3.12793 -3.10652 -1.00226 1.08299 1.00462 3.10888 -1.08905 -0.09479 3.00608 1.85416 -1.32815 -2.25937 0.84150 1.40314 -0.73633 -2.81524 -2.73147 1.41223 -0.66667 -0.56226 -2.70174 1.50254 -0.55084 1.50328 -2.67703 1.48287 -2.74620 -0.64332 -2.69823 -0.64410 1.45877 0.67439 -1.39265 2.79713 2.79070 0.72367 -1.36974 -1.34121 2.87494 0.78154 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000341 0.000048 0.008430 0.001351 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.023071e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 2 3 4 5 6 6 6 6 7 8 8 8 9 9 9 10 10 11 11 11 3 7 5 7 12 12 22 7 8 11 12 9 10 13 14 10 15 16 17 18 19 20 21 1.5445 1.5032 1.5262 1.4472 1.4238 1.2398 1.0029 1.5585 1.5748 1.5467 1.5362 1.5355 1.5539 1.1054 1.1033 1.5491 1.101 1.1058 1.1045 1.1029 1.1023 1.1028 1.1039 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 3 5 1 2 7 7 7 8 8 11 1 1 1 2 2 6 6 6 6 10 10 13 7 7 7 10 10 15 8 8 8 9 9 17 6 6 6 19 19 20 3 3 4 1 2 3 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 7 3 3 3 7 5 5 5 1 1 8 8 8 11 11 11 12 12 12 7 7 7 11 11 11 12 12 12 7 7 7 8 8 8 12 12 12 7 7 8 8 11 11 1 1 1 2 2 2 6 6 6 6 6 6 13 13 13 14 14 14 7 7 7 15 15 15 16 16 1 1 1 1 2 2 2 2 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 3 7 7 7 5 7 7 7 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 2 6 9 22 1 6 9 4 6 1 2 9 1 2 9 1 2 9 10 13 14 10 13 14 10 13 14 19 20 21 19 20 21 19 20 21 3 4 3 4 3 4 10 15 16 10 15 16 10 15 16 9 17 18 9 17 18 9 17 18 8 17 18 8 17 18 8 17 21.2201 93.2729 -24.1823 -138.9674 -91.1898 66.4615 -178.1657 -54.0075 172.6713 -9.4004 -99.3664 142.2927 12.9527 137.4924 19.1515 -110.1885 18.3175 -100.0233 130.6366 11.6028 -106.6006 135.5217 137.2274 19.0239 -98.8537 -100.3827 141.4139 23.5362 -59.2708 61.2753 -179.2412 -177.9963 -57.4503 62.0333 57.5282 178.0742 -62.4422 -5.4248 172.2493 106.2652 -76.0607 -129.4205 48.2536 80.3792 -42.1796 -161.2969 -156.5243 80.9169 -38.2004 -32.2422 -154.8009 86.0818 -31.6458 86.0503 -153.465 84.8771 -157.4267 -36.942 -154.6658 -36.9697 83.515 38.7094 -79.726 160.3347 159.948 41.5126 -78.4268 -76.7864 164.7782 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 164.07189999999997 AuxInfo=1/0/N:11,10,8,9,12,6,7,4,5,3,2,1/CRV:5.3,8.1/rA:22OOOO1OCCCCCCC3HHHHHHHHHH/rB:;s1;;s2;;s1s2s6;s6;s7;s8s9;s6;s3s4s6;s8;s8;s9;s9;s10;s10;s11;s11;s11;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.326902 0.000000 1.432404 3.196514 0.000000 3.426713 4.410298 2.228075 0.000000 2.828094 1.416110 4.038732 5.631448 0.000000 2.426963 2.415714 2.412765 2.499853 3.671383 0.000000 1.458137 1.435671 2.359263 3.592356 2.311421 1.555077 0.000000 3.381510 3.549302 3.475304 3.224346 4.580707 1.543377 2.459963 0.000000 2.410741 2.516342 3.486942 4.635988 2.781165 2.524444 1.523839 2.486230 0.000000 3.238440 3.647525 3.824183 4.301925 4.236275 2.491419 2.427832 1.541791 1.537441 0.000000 3.568142 2.610514 3.463795 3.098088 4.005908 1.519052 2.574894 2.564106 3.635496 3.712692 0.000000 2.316634 3.295553 1.404504 1.199405 4.469854 1.532011 2.402050 2.551067 3.513757 3.424228 2.490094 0.000000 4.300793 3.933576 4.437415 3.949015 4.984489 2.187466 3.152658 1.106480 3.093515 2.189521 2.574559 3.395623 0.000000 3.890331 4.476214 3.636203 2.884462 5.542416 2.202666 3.297820 1.105610 3.374020 2.201802 3.198088 2.590762 1.761826 0.000000 2.444619 3.120024 3.675657 5.174938 2.980978 3.391421 2.187555 3.386393 1.106219 2.206267 4.606506 4.058532 4.108553 4.103769 0.000000 3.268972 2.576061 4.415941 5.497496 2.575592 3.149028 2.166150 3.084906 1.107973 2.211089 3.893199 4.371086 3.346203 4.100402 1.769996 0.000000 3.358030 4.379831 3.804226 4.338288 4.885169 3.097743 3.014046 2.188585 2.183235 1.106598 4.493449 3.582004 3.017140 2.362027 2.370287 3.046627 0.000000 4.271411 4.352704 4.921643 5.265295 4.815431 3.372137 3.328846 2.195991 2.192587 1.103613 4.355661 4.448862 2.355156 2.803792 2.800415 2.396572 1.767792 0.000000 3.565888 2.427217 3.416517 3.328859 3.793260 2.184465 2.825588 3.525559 4.142572 4.523478 1.100931 2.739218 3.654589 4.133807 4.994032 4.377695 5.250424 5.247436 0.000000 4.131906 2.651192 4.331580 4.148271 3.888365 2.174948 2.868666 2.815909 3.615005 3.763695 1.099631 3.461998 2.475362 3.649230 4.667427 3.557177 4.721503 4.165991 1.761727 0.000000 4.394213 3.701796 3.996489 2.953605 5.102847 2.177260 3.531648 2.865309 4.506513 4.271200 1.098936 2.774281 2.714636 3.178787 5.486760 4.819990 4.965894 4.853388 1.773503 1.777973 0.000000 2.743904 1.878579 3.861474 5.657131 1.009233 4.066123 2.725508 5.155981 3.439943 4.877022 4.422305 4.544816 5.679444 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1.01639 1.01945 1.03085 1.08472 1.09302 1.11572 1.12636 1.14036 1.18942 1.21126 1.34718 1.35721 1.40997 1.62254 1.65202 1.70415 1.76999 1.78961 22.36120 22.47012 22.56813 22.59694 22.63561 22.66127 22.67307 41.41110 41.45085 41.50353 41.52112 41.53358 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 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 -18.86012 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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 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 O 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 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 1.13268 0.85883 0.98354 0.92389 0.86018 1.23002 1.23241 0.21329 0.35568 0.36478 1.13262 0.85890 0.97546 0.93811 0.86019 1.31509 1.16551 0.15336 0.43264 0.35249 1.13273 0.85875 0.99467 0.89927 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5.4718 2.8416 -7.5003 7.3129 0.1874 -5.8174 5.4718 2.8416 -28.1421 21.6215 -6.2230 -16.3586 6.7528 -6.0965 6.5874 -0.7389 2.8887 3.1752 -1097.7743 -629.7209 -460.3428 -56.8299 54.5850 -31.2440 -5.3195 27.8445 -10.1486 -236.8462 -247.9585 -190.2642 -0.4861 4.2256 2.5358 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.07189999999997 AuxInfo=1/0/N:11,10,8,9,12,6,7,4,5,3,2,1/CRV:5.3,8.1/rA:22OOOO1OCCCCCCC3HHHHHHHHHH/rB:;s1;;s2;;s1s2s6;s6;s7;s8s9;s6;s3s4s6;s8;s8;s9;s9;s10;s10;s11;s11;s11;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.420342 0.000000 1.544518 3.198078 0.000000 3.562529 4.354299 2.304504 0.000000 2.884314 1.526248 4.050429 5.662994 0.000000 2.438470 2.446409 2.440752 2.511627 3.791178 0.000000 1.503178 1.447244 2.441603 3.659520 2.393664 1.558506 0.000000 3.258750 3.646907 3.458862 3.298815 4.757658 1.574811 2.465480 0.000000 2.412658 2.552855 3.631235 4.780407 2.909568 2.513482 1.535482 2.449276 0.000000 2.957084 3.730701 3.730701 4.379341 4.375710 2.502534 2.399949 1.553870 1.549058 0.000000 3.735423 2.739699 3.583081 3.018273 4.245536 1.546657 2.630630 2.587511 3.587270 3.757950 0.000000 2.386929 3.254026 1.423765 1.239790 4.499342 1.536210 2.443005 2.583010 3.612467 3.424105 2.502715 0.000000 4.167605 3.994974 4.423282 4.008943 5.136113 2.182803 3.086133 1.105436 2.902868 2.197244 2.552569 3.418912 0.000000 3.787836 4.556952 3.624103 2.994809 5.705119 2.232890 3.331886 1.103317 3.413313 2.232162 3.182286 2.642376 1.781012 0.000000 2.537632 3.024765 3.990948 5.523349 2.830034 3.455891 2.201000 3.433705 1.101012 2.236737 4.591238 4.318165 3.959656 4.290269 0.000000 3.355316 2.672289 4.512234 5.422257 2.987983 2.954129 2.153199 2.849388 1.105755 2.215381 3.595704 4.305403 2.881825 3.920602 1.786778 0.000000 2.754303 4.220697 3.434353 4.317325 4.749092 2.969860 2.794205 2.201006 2.182966 1.104539 4.423145 3.412677 3.087966 2.464937 2.476682 3.104712 0.000000 4.012870 4.594713 4.826629 5.326071 5.122198 3.449410 3.381168 2.218161 2.217541 1.102903 4.507733 4.457178 2.440910 2.759497 2.736213 2.508428 1.784681 0.000000 3.856407 2.546495 3.595640 3.211124 4.031840 2.210571 2.917368 3.558042 4.144294 4.579790 1.102291 2.750343 3.632645 4.131049 5.022947 4.169661 5.152035 5.415737 0.000000 4.268246 2.850997 4.441996 4.077870 4.208632 2.188463 2.905240 2.813659 3.492456 3.805791 1.102790 3.470710 2.401527 3.603646 4.521170 3.164806 4.675733 4.353750 1.786009 0.000000 4.499792 3.821254 4.057866 2.804543 5.334353 2.169484 3.556547 2.827591 4.424287 4.258525 1.103906 2.741419 2.685688 3.074919 5.465303 4.470038 4.864139 4.927485 1.791055 1.796928 0.000000 2.722202 1.968288 3.750347 5.581043 1.002889 4.095168 2.735339 5.199615 3.497462 4.844528 4.645851 4.463533 5.727479 6.036759 3.312346 3.808573 5.022247 5.696011 4.294689 4.816217 5.688215 0.000000 1.2707537 0.8797641 0.7709358 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= 138 138 138 138 138 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 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= 4278 NPrTT= 22018 LenC2= 4124 LenP2D= 14794. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 2.10D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 138 139 139 139 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -647.669233308483 -647.508683064398 0.160550244085 -647.791636567114 -0.282953502716 -647.846842503846 -0.055205936732 -647.915145462982 -0.068302959136 -647.921912399867 -0.006766936885 -647.922962361574 -0.001049961707 -647.923114926170 -0.000152564596 -647.923129563848 -0.000014637678 -647.923130640646 -0.000001076798 -647.923043986266 0.000086654380 -647.923044288172 -0.000000301906 -647.923044161059 0.000000127113 -647.923044360829 -0.000000199770 -647.923044370183 -0.000000009355 -647.923044370860 -0.000000000677 -647.923044370944 -0.000000000084 -647.923044370949 -0.000000000005 -647.923044370957 -0.000000000008 -647.923044371 19 6.459532874287e+02 -3.118983435674e+03 1.025348787711e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 402653184 MDV= 353860726 LenX= 353860726 LenY= 353840685 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.90496692e-01 -1.05337961e+00 3.76777830e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.043882229 -0.000522864 -0.024926233 0.045447331 -0.012445354 0.029991473 0.031021388 0.023189816 -0.009362051 0.066042076 -0.000150408 0.004719019 -0.052414672 0.023978698 -0.015844930 -0.005818530 0.004251509 -0.010323092 0.002620073 -0.010159828 0.010395821 0.009006825 -0.012247398 0.002342028 -0.014113117 -0.003440789 0.001977203 0.001134068 -0.008966988 -0.011471873 0.002870648 0.004909622 0.015997288 -0.040522676 -0.006434021 0.004773747 -0.000996705 0.003262046 0.001224280 -0.000145956 0.000635405 0.000599428 0.001464761 0.001248167 0.002787993 0.003420179 0.001118899 0.000306845 -0.000097768 0.001137156 0.000760039 -0.000071765 -0.000151946 -0.000504673 0.000404712 0.001678820 -0.000063424 -0.001792839 -0.002417369 -0.000671874 0.004103756 -0.002001994 -0.002484687 -0.007679560 -0.006471179 -0.000222326 0.066042076 0.016710114 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -647.945903282831 -647.946122883755 -0.000219600924 -647.946118328926 0.000004554829 -647.946125049615 -0.000006720689 -647.945898621409 0.000226428206 -647.945898209349 0.000000412060 -647.945898832753 -0.000000623405 -647.945898895909 -0.000000063156 -647.945898924900 -0.000000028991 -647.945898925499 -0.000000000599 -647.945898925679 -0.000000000180 -647.945898925717 -0.000000000038 -647.945898925715 0.000000000002 -647.945898926 13 6.451201135528e+02 -3.094377144356e+03 1.013612226544e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 402653184 MDV= 353860726 LenX= 353860726 LenY= 353840685 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -18.864410 -18.849300 -18.847428 -18.832700 -18.790988 -10.049888 -10.034442 -9.968017 -9.928351 -9.925613 -9.919842 -9.911902 -1.065198 -1.032438 -0.988697 -0.892047 -0.850969 -0.794194 -0.720990 -0.659774 -0.632414 -0.569757 -0.549327 -0.543571 -0.497660 -0.451431 -0.441994 -0.435869 -0.429118 -0.414845 -0.408428 -0.385853 -0.379185 -0.376254 -0.367813 -0.359723 -0.350396 -0.333021 -0.326097 -0.319664 -0.312631 -0.309895 -0.264390 -0.261664 -0.253050 -0.241097 -0.115801 -0.095822 -0.073391 0.036898 0.044434 0.064184 0.070410 0.082778 0.097468 0.105282 0.125747 0.128241 0.130365 0.134161 0.152432 0.159892 0.163162 0.175037 0.188094 0.193237 0.206438 0.225593 0.237459 0.242796 0.256112 0.272361 0.289852 0.295963 0.310225 0.325551 0.358446 0.364914 0.369714 0.388146 0.392945 0.404031 0.420401 0.434443 0.451567 0.461434 0.493514 0.512314 0.532072 0.543432 0.569000 0.585610 0.609771 0.619917 0.682100 0.703527 0.712769 0.734925 0.756583 0.774445 0.799208 0.822110 0.839758 0.854597 0.865478 0.888401 0.923827 0.931298 0.951874 0.988173 1.011668 1.016978 1.050784 1.082449 1.093196 1.098844 1.126045 1.147649 1.196823 1.214953 1.293369 1.347815 1.409121 1.577202 1.608611 1.674609 1.738952 1.756806 22.358617 22.468787 22.562286 22.586486 22.628335 22.645234 22.662515 41.388380 41.438543 41.474078 41.506013 41.525667 29.115950 29.116994 29.116645 29.119013 29.116683 15.954747 15.958144 15.956733 15.957277 15.956104 15.957871 15.956061 2.429975 2.597476 2.731603 2.716041 2.989871 1.637470 1.469003 1.702776 1.490657 1.548565 1.751427 1.900819 1.598512 1.342476 1.905118 1.630104 2.081108 1.624467 1.469991 2.056645 1.834682 1.507739 1.973765 1.440254 1.626449 1.541113 1.509312 1.803814 1.922624 1.255692 2.527574 2.521748 2.432202 2.706760 3.460244 3.397538 2.324097 1.807105 1.875221 1.619912 2.000465 1.256027 1.564170 1.898760 1.701611 1.437498 1.610580 1.506361 1.117437 1.404130 1.183619 1.525827 1.570445 1.795503 1.441637 1.417231 1.239012 1.540437 1.867143 1.551377 1.502373 1.768178 2.009283 1.655374 1.914158 1.831455 2.492186 2.247843 2.054785 2.349336 2.258868 1.984088 2.269699 1.959605 3.101755 2.081699 2.020716 1.991638 2.408810 2.518636 2.146292 2.305579 2.446018 2.407525 2.406051 2.497633 2.565161 2.537561 2.659179 2.690415 2.773885 2.715838 2.695885 2.994844 3.037526 2.955163 2.980729 2.942168 2.792455 3.000604 2.757574 2.714008 2.796412 2.756028 2.696402 2.733404 2.849574 3.208900 2.911426 3.106624 3.139504 5.082991 4.878316 5.200608 5.364629 5.278377 57.412203 57.407699 57.412818 57.403932 57.397437 57.376429 57.385520 105.854771 105.845573 105.841225 105.836580 105.840712 6.451201135528D+02 PT936.100S 2018-04-18T21:29:14.000+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 O O O O C C C C C C C H H H H H H H H H H -0.155306 -0.184373 -0.100476 -0.160669 -0.322424 0.093389 0.235331 -0.509719 -0.458561 -0.459029 -0.740520 0.180506 0.240330 0.257328 0.260672 0.247311 0.237648 0.240259 0.246591 0.237620 0.241299 0.372794 0.00000 -10.04989 -10.03444 -9.96802 -9.92835 -9.92561 -9.91984 -9.91190 -1.06520 -1.03244 -0.98870 -0.89205 -0.85097 -0.79419 -0.72099 -0.65977 -0.63241 -0.56976 -0.54933 -0.54357 -0.49766 -0.45143 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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 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 -18.86441 -18.84930 -18.84743 -18.83270 -18.79099 -10.04989 -10.03444 -9.96802 -9.92835 -9.92561 -9.91984 -9.91190 -1.06520 -1.03244 -0.98870 -0.89205 -0.85097 -0.79419 -0.72099 -0.65977 -0.63241 -0.56976 -0.54933 -0.54357 -0.49766 -0.45143 -0.44199 -0.43587 -0.42912 -0.41485 -0.40843 -0.38585 -0.37919 -0.37625 -0.36781 -0.35972 -0.35040 -0.33302 -0.32610 -0.31966 -0.31263 -0.30989 -0.26439 -0.26166 -0.25305 -0.24110 -0.11580 -0.09582 -0.07339 0.03690 0.04443 0.06418 0.07041 0.08278 0.09747 0.10528 0.12575 0.12824 0.13037 0.13416 0.15243 0.15989 0.16316 0.17504 0.18809 0.19324 0.20644 0.22559 0.23746 0.24280 0.25611 0.27236 0.28985 0.29596 0.31023 0.32555 0.35845 0.36491 0.36971 0.38815 0.39295 0.40403 0.42040 0.43444 0.45157 0.46143 0.49351 0.51231 0.53207 0.54343 0.56900 0.58561 0.60977 0.61992 0.68210 0.70353 0.71277 0.73493 0.75658 0.77444 0.79921 0.82211 0.83976 0.85460 0.86548 0.88840 0.92383 0.93130 0.95187 0.98817 1.01167 1.01698 1.05078 1.08245 1.09320 1.09884 1.12605 1.14765 1.19682 1.21495 1.29337 1.34782 1.40912 1.57720 1.60861 1.67461 1.73895 1.75681 22.35862 22.46879 22.56229 22.58649 22.62833 22.64523 22.66251 41.38838 41.43854 41.47408 41.50601 41.52567 0.00006 0.58054 0.00041 -0.00005 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.07016 0.01324 0.05365 0.05440 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0.91127 0.19071 0.09188 0.17697 1.17427 0.81420 0.72913 0.61937 0.90785 0.83046 0.93522 0.12029 0.08192 0.23291 1.17429 0.81427 0.72355 0.63183 0.83674 0.91504 0.90868 0.07897 0.20682 0.14717 1.17423 0.81428 0.72537 0.72517 0.93967 0.94577 0.82901 0.20961 0.25097 0.11051 1.17467 0.81379 0.81186 0.24454 0.87043 0.78977 0.77323 0.03339 0.15434 0.13391 0.51306 0.25464 0.51229 0.23225 0.50950 0.22566 0.50778 0.25963 0.51209 0.24401 0.51353 0.25012 0.50807 0.24222 0.50895 0.26363 0.50647 0.25056 0.47956 0.14396 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 O O O O C C C C C C C H H H H H H H H H H -0.162756 -0.181637 -0.112730 -0.190955 -0.331117 0.100209 0.213001 -0.488546 -0.445608 -0.437365 -0.724592 0.200082 0.232294 0.255463 0.264835 0.232588 0.243905 0.236341 0.249708 0.227422 0.242975 0.376485 0.00000 -7.27573571e-01 -1.21067044e+00 2.89785179e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8493 -3.0772 0.7366 3.6649 -79.9480 -64.2718 -71.8797 -5.2532 5.5760 0.8380 -7.9148 7.7614 0.1535 -5.2532 5.5760 0.8380 -22.6473 20.3924 -2.4111 -15.6784 0.5831 -11.9600 6.9996 -1.8586 -0.8753 6.8394 -1133.8147 -634.9612 -473.9161 -46.2997 40.1302 -28.6586 -9.4784 6.9298 -10.2768 -249.7008 -251.8379 -194.0423 -13.8189 8.2143 6.9904 0 -647.9458989 6.737E-9 1.015E-4 -5.8844837,5.7703884,0.1140953,-3.9056041,4.145621,0.6230662 C01 [X(C7H10O5)] -0.7275736 -1.2106704 0.2897852 @ 0.000255600 0.000146952 -0.000081811 0.000067175 0.000016399 -0.000069630 -0.000183249 -0.000028272 -0.000072089 0.000332644 0.000040934 0.000060783 0.000025735 0.000038074 -0.000057126 0.000025348 0.000237027 0.000230156 -0.000149537 -0.000023447 0.000243976 0.000039337 -0.000090385 -0.000092282 0.000029384 -0.000030676 -0.000033529 -0.000028394 -0.000037675 -0.000054105 -0.000069229 0.000016379 -0.000086652 -0.000346498 -0.000107412 -0.000054170 -0.000023384 0.000007627 -0.000043292 0.000015257 0.000016470 0.000006941 -0.000019410 0.000015082 -0.000032620 0.000066133 0.000005019 -0.000058675 -0.000024279 -0.000027578 0.000116789 -0.000000656 -0.000078780 0.000013922 0.000007928 -0.000010210 -0.000001519 0.000011830 -0.000008512 0.000015019 0.000004099 0.000007552 -0.000010130 -0.000035833 -0.000104569 0.000060045 164.07189999999997 AuxInfo=1/0/N:11,10,8,9,12,6,7,4,5,3,2,1/CRV:5.3,8.1/rA:22OOOO1OCCCCCCC3HHHHHHHHHH/rB:;s1;;s2;;s1s2s6;s6;s7;s8s9;s6;s3s4s6;s8;s8;s9;s9;s10;s10;s11;s11;s11;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000298684 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C7H10O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 164.07189999999997 0 1 AuxInfo=1/0/N:11,10,8,9,12,6,7,4,5,3,2,1/CRV:5.3,8.1/rA:22OOOO1OCCCCCCC3HHHHHHHHHH/rB:;s1;;s2;;s1s2s6;s6;s7;s8s9;s6;s3s4s6;s8;s8;s9;s9;s10;s10;s11;s11;s11;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21437.inp" -scrdir="/scratch/" chk=000298684-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 000298684 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000513 0.000144 0.010586 0.003428 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.037229e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 787.6988769283 140 328 140 46 46 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 0 164.07189999999997 AuxInfo=1/0/N:11,10,8,9,12,6,7,4,5,3,2,1/CRV:5.3,8.1/rA:22OOOO1OCCCCCCC3HHHHHHHHHH/rB:;s1;;s2;;s1s2s6;s6;s7;s8s9;s6;s3s4s6;s8;s8;s9;s9;s10;s10;s11;s11;s11;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.420343 0.000000 1.544518 3.198077 0.000000 3.562529 4.354300 2.304505 0.000000 2.884314 1.526248 4.050429 5.662995 0.000000 2.438470 2.446410 2.440752 2.511628 3.791179 0.000000 1.503178 1.447244 2.441602 3.659520 2.393664 1.558506 0.000000 3.258750 3.646907 3.458862 3.298815 4.757658 1.574810 2.465479 0.000000 2.412659 2.552856 3.631236 4.780408 2.909567 2.513483 1.535483 2.449276 0.000000 2.957083 3.730701 3.730701 4.379341 4.375709 2.502534 2.399949 1.553870 1.549058 0.000000 3.735424 2.739700 3.583081 3.018274 4.245536 1.546657 2.630630 2.587511 3.587270 3.757950 0.000000 2.386929 3.254027 1.423765 1.239791 4.499342 1.536210 2.443005 2.583009 3.612468 3.424105 2.502715 0.000000 4.167605 3.994975 4.423283 4.008944 5.136112 2.182804 3.086133 1.105436 2.902867 2.197243 2.552569 3.418913 0.000000 3.787836 4.556953 3.624103 2.994810 5.705119 2.232889 3.331886 1.103317 3.413313 2.232162 3.182286 2.642376 1.781012 0.000000 2.537632 3.024765 3.990948 5.523349 2.830034 3.455891 2.201001 3.433704 1.101012 2.236737 4.591238 4.318165 3.959655 4.290269 0.000000 3.355316 2.672289 4.512233 5.422258 2.987982 2.954129 2.153200 2.849388 1.105755 2.215381 3.595704 4.305403 2.881825 3.920602 1.786777 0.000000 2.754303 4.220698 3.434353 4.317325 4.749092 2.969861 2.794205 2.201006 2.182966 1.104539 4.423145 3.412677 3.087966 2.464937 2.476681 3.104712 0.000000 4.012869 4.594714 4.826629 5.326071 5.122198 3.449410 3.381169 2.218161 2.217541 1.102903 4.507732 4.457177 2.440909 2.759497 2.736212 2.508429 1.784681 0.000000 3.856407 2.546495 3.595639 3.211124 4.031841 2.210571 2.917368 3.558042 4.144294 4.579790 1.102291 2.750343 3.632645 4.131049 5.022948 4.169661 5.152035 5.415737 0.000000 4.268246 2.850998 4.441996 4.077870 4.208632 2.188463 2.905240 2.813659 3.492456 3.805791 1.102790 3.470710 2.401528 3.603646 4.521170 3.164807 4.675733 4.353750 1.786009 0.000000 4.499792 3.821254 4.057865 2.804543 5.334353 2.169484 3.556547 2.827590 4.424288 4.258524 1.103907 2.741418 2.685689 3.074919 5.465303 4.470039 4.864139 4.927485 1.791055 1.796929 0.000000 2.722203 1.968287 3.750346 5.581043 1.002889 4.095168 2.735339 5.199614 3.497462 4.844528 4.645851 4.463532 5.727479 6.036759 3.312347 3.808572 5.022247 5.696011 4.294689 4.816217 5.688215 0.000000 C7H10O5 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 0 164.07189999999997 AuxInfo=1/0/N:11,10,8,9,12,6,7,4,5,3,2,1/CRV:5.3,8.1/rA:22OOOO1OCCCCCCC3HHHHHHHHHH/rB:;s1;;s2;;s1s2s6;s6;s7;s8s9;s6;s3s4s6;s8;s8;s9;s9;s10;s10;s11;s11;s11;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.2707537 0.8797640 0.7709357 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= 4278 NPrTT= 22018 LenC2= 4124 LenP2D= 14794. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 2.10D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 139 139 139 139 139 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -647.693650225868 -647.205283442471 0.488366783397 -647.672225563081 -0.466942120609 -647.744973173165 -0.072747610085 -647.937305506188 -0.192332333023 -647.939520822487 -0.002215316299 -647.945253410733 -0.005732588245 -647.945819360184 -0.000565949451 -647.945880852346 -0.000061492162 -647.945894738974 -0.000013886628 -647.945897579868 -0.000002840894 -647.945914553516 -0.000016973648 -647.945914710471 -0.000000156955 -647.945914690259 0.000000020212 -647.945914716413 -0.000000026153 -647.945914722288 -0.000000005875 -647.945914722419 -0.000000000131 -647.945914722441 -0.000000000022 -647.945914722443 -0.000000000002 -647.945914722 19 6.451201352218e+02 -3.094377030440e+03 1.013612103568e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194231. IVT= 79306 IEndB= 79306 NGot= 402653184 MDV= 353860494 LenX= 353860494 LenY= 353840453 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= 9870 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= 402652820 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50121518. 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= 9870 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= 6.27D-15 1.45D-09 XBig12= 1.85D+02 4.40D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.27D-15 1.45D-09 XBig12= 1.21D+02 2.13D+00. 66 vectors produced by pass 2 Test12= 6.27D-15 1.45D-09 XBig12= 4.46D-01 1.02D-01. 66 vectors produced by pass 3 Test12= 6.27D-15 1.45D-09 XBig12= 2.44D-04 1.34D-03. 46 vectors produced by pass 4 Test12= 6.27D-15 1.45D-09 XBig12= 2.70D-08 1.85D-05. 4 vectors produced by pass 5 Test12= 6.27D-15 1.45D-09 XBig12= 2.78D-12 2.33D-07. 1 vectors produced by pass 6 Test12= 6.27D-15 1.45D-09 XBig12= 7.65D-16 2.27D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 315 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 91.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 109.648 1.857 85.041 -4.878 2.184 78.658 221.863 9.989 136.468 -18.979 12.041 141.761 (Enter /mnt/data/applications/G09/g09/l716.exe) PT775.900S 2018-04-18T21:33:01.000+02:00 -18.86441 -18.84929 -18.84744 -18.83272 -18.79099 -10.04988 -10.03445 -9.96801 -9.92834 -9.92562 -9.91983 -9.91190 -1.06520 -1.03244 -0.98870 -0.89205 -0.85097 -0.79420 -0.72099 -0.65977 -0.63241 -0.56976 -0.54933 -0.54357 -0.49767 -0.45143 -0.44200 -0.43587 -0.42912 -0.41485 -0.40842 -0.38585 -0.37918 -0.37625 -0.36782 -0.35972 -0.35040 -0.33302 -0.32609 -0.31966 -0.31263 -0.30989 -0.26440 -0.26168 -0.25305 -0.24110 -0.11580 -0.09583 -0.07338 0.03689 0.04442 0.06421 0.07040 0.08279 0.09746 0.10529 0.12576 0.12824 0.13037 0.13416 0.15243 0.15989 0.16317 0.17505 0.18810 0.19324 0.20644 0.22560 0.23747 0.24278 0.25611 0.27239 0.28988 0.29596 0.31023 0.32554 0.35842 0.36491 0.36970 0.38813 0.39293 0.40402 0.42040 0.43445 0.45159 0.46142 0.49351 0.51233 0.53208 0.54353 0.56900 0.58562 0.60986 0.61991 0.68209 0.70351 0.71279 0.73492 0.75658 0.77443 0.79921 0.82210 0.83977 0.85457 0.86548 0.88840 0.92381 0.93130 0.95189 0.98818 1.01166 1.01699 1.05076 1.08244 1.09318 1.09883 1.12605 1.14764 1.19683 1.21497 1.29337 1.34781 1.40913 1.57720 1.60861 1.67462 1.73892 1.75680 22.35862 22.46879 22.56229 22.58649 22.62833 22.64524 22.66252 41.38836 41.43854 41.47408 41.50600 41.52567 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 O O O O C C C C C C C H H H H H H H H H H -0.162650 -0.181541 -0.112758 -0.190978 -0.331098 0.100905 0.212080 -0.488579 -0.445423 -0.437221 -0.724678 0.200060 0.232273 0.255410 0.264831 0.232583 0.243839 0.236326 0.249703 0.227421 0.242986 0.376510 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O O O C C C C C C C -0.162650 -0.181541 -0.112758 -0.190978 0.045412 0.100905 0.212080 -0.000896 0.051991 0.042943 -0.004568 0.200060 0.00000 6.37707264e-01 1.23838738e+00 3.72240290e-01 1.09647549e+02 1.85697645e+00 8.50413791e+01 -4.87774215e+00 2.18389257e+00 7.86579042e+01 -11.9324 -2.2190 -0.0005 -0.0004 0.0007 17.7299 53.2965 101.2422 152.5666 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 53.1938 101.2407 152.5599 169.0103 202.1432 215.2606 235.1977 264.9916 284.6812 288.1947 336.1509 350.5899 409.8189 481.2793 541.0665 555.6641 595.9599 619.6533 671.4931 689.2135 742.4346 785.2906 824.4374 834.5243 848.3538 881.2161 901.5927 935.6213 1002.3095 1013.1369 1033.2092 1054.9155 1102.7758 1110.8784 1154.5652 1190.2519 1195.5463 1220.1342 1254.1768 1278.8529 1294.1675 1309.0628 1320.8910 1393.7439 1454.3804 1462.4414 1468.5174 1474.4000 1480.4183 1690.4824 3002.2123 3010.0793 3022.1196 3024.4544 3075.1572 3090.3165 3104.1901 3107.1873 3111.6637 3443.3056 4.6730 5.7695 4.9395 4.2175 3.3941 3.0857 1.1799 1.4033 2.4378 2.2027 2.8113 7.6928 5.1569 5.3333 3.8823 3.6056 5.2154 4.8070 9.1767 6.9056 3.6573 5.2292 4.0941 7.2745 1.9767 1.7526 2.3610 2.3279 3.4135 2.7536 1.7460 1.8041 3.7368 1.8646 3.1060 1.5447 2.5031 2.1374 1.7529 1.1180 1.4436 1.5233 1.3118 1.1786 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