Gaussian 09 GINC-KIMIK2152 CBGUSER 000159630 EM64L-G09RevD.01 1-Sep-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 168.06059999999997 0 1 AuxInfo=1/0/N:12,10,11,8,9,7,6,4,5,2,3,1/CRV:1.3,3.3,7.1,9.1/rA:22OOOOO1O1CCCCC3C3HHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;s4s8;s5s9;s6s11;s7;s8;s9;s10;s10;s1;s2;s3;s4;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30534.inp" -scrdir="/scratch/" chk=000159630.chk nprocshared=12 mem=21GB #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 000159630 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 16 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 15.9949146 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 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 9 9 10 10 11 12 7 18 8 19 9 20 10 21 11 12 8 9 13 10 14 11 15 16 17 12 22 1.4321 0.9726 1.4281 0.9725 1.4191 0.9727 1.4249 0.9725 1.2223 1.2184 1.54 1.537 1.0954 1.527 1.0968 1.5168 1.0955 1.0952 1.0941 1.5033 1.1 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 9 10 1 1 1 8 8 9 2 2 2 7 7 10 3 3 3 7 7 11 4 4 4 8 8 16 5 5 9 6 6 11 1 2 3 4 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 12 12 12 18 19 20 21 8 9 13 9 13 13 7 10 14 10 14 14 7 11 15 11 15 15 8 16 17 16 17 17 9 12 12 11 22 22 107.56 107.4601 107.5816 107.0098 108.3464 108.2868 106.8771 115.3956 108.2693 109.3404 110.0264 108.7896 106.9458 112.6099 110.0573 108.2316 110.5608 107.7788 107.8039 111.4967 110.5371 108.538 109.746 107.3118 108.3356 110.5177 111.6025 109.2062 125.4521 117.8915 116.6113 119.8891 124.103 115.9696 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 18 19 19 19 20 20 20 21 21 21 1 1 1 9 9 9 13 13 13 1 1 1 8 8 8 13 13 13 2 2 2 7 7 7 14 14 14 3 3 7 7 15 15 5 5 9 9 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 7 7 7 8 8 8 9 9 9 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 8 9 13 7 10 14 7 11 15 8 16 17 2 10 14 2 10 14 2 10 14 3 11 15 3 11 15 3 11 15 4 16 17 4 16 17 4 16 17 5 12 5 12 5 12 6 22 6 22 64.0701 -61.7647 -179.4589 -179.7269 -55.9307 60.7576 172.7794 -65.1283 51.8496 -179.5336 -59.4047 58.39 176.815 55.2704 -65.5827 -61.6265 176.829 55.9758 61.2473 -60.2973 178.8495 64.0937 -55.7891 -176.6153 -57.497 -177.3797 61.794 -179.8001 60.3172 -60.5091 55.8929 -62.2656 176.0005 178.1376 59.9792 -61.7548 -59.9697 -178.1281 60.1379 -1.2267 176.2691 120.2852 -62.2189 -117.7265 59.7694 0.0084 177.8508 -177.6837 0.1586 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 114 132 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= 3974 LenP2D= 13838. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 2.30D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00118 0.00264 0.00347 0.00440 0.00654 0.01236 0.01284 0.01380 0.02008 0.02689 0.04045 0.04647 0.05128 0.05175 0.05383 0.05935 0.05947 0.06081 0.06695 0.07119 0.07608 0.07777 0.11021 0.13130 0.14210 0.15729 0.15887 0.16272 0.16917 0.17016 0.17409 0.19264 0.19593 0.19860 0.21509 0.22613 0.23770 0.24973 0.27074 0.29873 0.30232 0.30813 0.31765 0.33872 0.34044 0.34206 0.34280 0.34413 0.34680 0.37778 0.38803 0.40860 0.41866 0.49602 0.51593 0.52307 0.52884 0.54656 0.91416 0.94989 RFO step: Lambda=-1.23892826D-07. 1 2 3 0.00148958 0.00000137 0.00000000 0.00000110 0.00000020 0.00000020 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.73636 1.89897 2.78443 1.87995 2.74970 1.89382 2.79351 1.86645 2.38133 2.36384 2.90766 3.01889 2.09732 2.89280 2.09935 2.88185 2.09019 2.09741 2.08895 2.91372 2.10592 1.84553 1.85435 1.86975 1.92975 1.93436 1.91713 1.87866 1.91579 1.88744 1.93007 1.84774 1.91377 1.91693 1.96481 1.91508 1.90473 1.90118 1.91933 1.91136 1.93225 1.89003 1.90936 1.81415 1.93057 1.95687 1.92406 1.92005 1.91610 2.09937 2.15477 2.02903 2.13571 2.15041 1.99701 1.89972 -0.22026 -2.32273 -2.85922 -0.73537 1.35760 -2.05858 0.06186 2.16051 -3.11463 -1.04973 1.09537 3.12136 1.03065 -1.09423 -1.04106 -3.13177 1.02654 1.06598 -1.02473 3.13357 0.14224 -1.97031 2.21971 -1.98882 2.18181 0.08864 2.21330 0.10074 -1.99242 0.92231 -1.14706 3.02056 2.97436 0.90498 -1.21058 -1.17809 3.03572 0.92016 -0.09177 3.04536 2.01000 -1.13605 -2.19163 0.94550 -0.04693 3.08375 3.09928 -0.05322 -0.00005 0.00005 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 0.00003 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00004 0.00001 -0.00001 0.00000 -0.00004 0.00002 0.00000 0.00000 0.00003 -0.00002 0.00008 -0.00005 0.00000 -0.00004 -0.00002 0.00003 -0.00003 -0.00004 0.00004 0.00006 -0.00003 0.00000 -0.00002 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00004 -0.00001 0.00004 0.00002 -0.00002 0.00000 -0.00002 -0.00002 -0.00001 0.00003 0.00000 0.00001 -0.00002 0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00003 0.00000 0.00000 -0.00003 0.00000 0.00001 -0.00003 0.00000 0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00003 0.00002 -0.00003 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 0.00001 0.00002 0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00008 -0.00007 -0.00008 -0.00001 0.00010 0.00008 -0.00003 0.00001 0.00003 -0.00001 0.00000 -0.00028 0.00002 0.00003 0.00000 -0.00002 0.00003 0.00000 0.00002 -0.00003 0.00003 -0.00003 0.00003 0.00011 0.00007 -0.00012 0.00008 -0.00007 0.00008 -0.00002 0.00005 0.00003 -0.00001 0.00007 0.00001 0.00000 -0.00009 0.00015 -0.00017 0.00006 0.00006 -0.00002 -0.00009 -0.00001 0.00006 0.00000 -0.00002 0.00000 -0.00004 -0.00002 -0.00005 0.00006 -0.00002 0.00003 -0.00001 -0.00033 -0.00040 -0.00047 0.00001 0.00004 -0.00004 -0.00033 -0.00026 -0.00043 0.00004 0.00004 0.00004 -0.00077 -0.00079 -0.00067 -0.00069 -0.00071 -0.00060 -0.00059 -0.00061 -0.00050 0.00099 0.00106 0.00114 0.00103 0.00110 0.00118 0.00098 0.00105 0.00113 0.00000 -0.00006 0.00000 0.00005 -0.00001 0.00005 -0.00001 -0.00007 -0.00002 0.00036 0.00034 0.00048 0.00046 0.00044 0.00042 -0.00101 -0.00112 -0.00099 -0.00111 -0.00011 0.00016 -0.00007 0.00006 -0.00008 -0.00002 -0.00002 0.00001 -0.00001 0.00001 0.00010 0.00023 -0.00003 0.00003 0.00000 0.00006 0.00000 0.00004 0.00002 -0.00001 0.00005 -0.00026 0.00002 -0.00024 0.00001 0.00007 0.00008 -0.00006 -0.00020 0.00016 -0.00005 0.00021 -0.00009 0.00017 -0.00024 -0.00020 0.00015 -0.00026 0.00005 0.00025 0.00010 -0.00024 0.00010 -0.00007 -0.00004 0.00014 -0.00004 -0.00004 0.00004 0.00002 0.00010 -0.00012 0.00025 -0.00017 -0.00008 -0.00167 -0.00152 -0.00146 0.00110 0.00088 0.00112 0.00019 0.00017 0.00049 0.00080 0.00070 0.00082 -0.00054 -0.00043 -0.00032 -0.00052 -0.00042 -0.00031 -0.00061 -0.00050 -0.00039 0.00045 0.00049 0.00046 0.00044 0.00048 0.00045 0.00039 0.00043 0.00041 -0.00093 -0.00083 -0.00083 -0.00088 -0.00077 -0.00077 -0.00118 -0.00107 -0.00107 0.00028 0.00047 0.00005 0.00024 -0.00012 0.00006 -0.00202 -0.00183 -0.00221 -0.00203 -0.00003 0.00009 -0.00016 0.00005 0.00002 0.00005 -0.00005 0.00001 0.00003 0.00000 0.00009 -0.00004 -0.00001 0.00006 0.00000 0.00004 0.00003 0.00004 0.00003 -0.00003 0.00008 -0.00029 0.00006 -0.00012 0.00008 -0.00005 0.00016 -0.00013 -0.00011 0.00014 -0.00001 0.00024 -0.00010 0.00023 -0.00023 -0.00020 0.00006 -0.00011 -0.00011 0.00032 0.00016 -0.00026 0.00001 -0.00008 0.00002 0.00014 -0.00006 -0.00004 0.00000 0.00001 0.00005 -0.00006 0.00023 -0.00014 -0.00009 -0.00199 -0.00192 -0.00193 0.00110 0.00092 0.00108 -0.00015 -0.00009 0.00005 0.00084 0.00074 0.00086 -0.00130 -0.00121 -0.00100 -0.00121 -0.00112 -0.00091 -0.00120 -0.00111 -0.00089 0.00144 0.00155 0.00160 0.00147 0.00158 0.00164 0.00137 0.00148 0.00153 -0.00093 -0.00088 -0.00083 -0.00083 -0.00079 -0.00073 -0.00119 -0.00115 -0.00109 0.00064 0.00081 0.00053 0.00070 0.00031 0.00049 -0.00303 -0.00296 -0.00321 -0.00313 2.73633 1.89905 2.78427 1.88001 2.74972 1.89388 2.79346 1.86646 2.38136 2.36384 2.90775 3.01884 2.09731 2.89286 2.09935 2.88189 2.09023 2.09746 2.08898 2.91369 2.10600 1.84524 1.85440 1.86963 1.92983 1.93431 1.91728 1.87852 1.91568 1.88758 1.93007 1.84798 1.91368 1.91717 1.96459 1.91488 1.90479 1.90107 1.91922 1.91168 1.93241 1.88977 1.90937 1.81407 1.93059 1.95701 1.92401 1.92001 1.91610 2.09938 2.15483 2.02897 2.13593 2.15027 1.99692 1.89773 -0.22218 -2.32466 -2.85812 -0.73444 1.35868 -2.05873 0.06177 2.16056 -3.11379 -1.04899 1.09624 3.12006 1.02944 -1.09522 -1.04227 -3.13289 1.02563 1.06478 -1.02584 3.13268 0.14368 -1.96877 2.22131 -1.98735 2.18339 0.09028 2.21467 0.10222 -1.99088 0.92138 -1.14794 3.01974 2.97352 0.90420 -1.21131 -1.17928 3.03458 0.91907 -0.09113 3.04617 2.01054 -1.13535 -2.19132 0.94599 -0.04996 3.08080 3.09607 -0.05635 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000022 0.006062 0.001490 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.886516e-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 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 9 9 10 10 11 12 7 18 8 19 9 20 10 21 11 12 8 9 13 10 14 11 15 16 17 12 22 1.448 1.0049 1.4735 0.9948 1.4551 1.0022 1.4783 0.9877 1.2601 1.2509 1.5387 1.5975 1.1099 1.5308 1.1109 1.525 1.1061 1.1099 1.1054 1.5419 1.1144 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 8 9 10 1 1 1 8 8 9 2 2 2 7 7 10 3 3 3 7 7 11 4 4 4 8 8 16 5 5 9 6 6 11 1 2 3 4 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 12 12 12 18 19 20 21 8 9 13 9 13 13 7 10 14 10 14 14 7 11 15 11 15 15 8 16 17 16 17 17 9 12 12 11 22 22 105.7409 106.2462 107.129 110.5666 110.8309 109.8432 107.639 109.7669 108.1421 110.585 105.8678 109.6511 109.8322 112.5755 109.7258 109.133 108.9296 109.9695 109.5131 110.7097 108.2907 109.3981 103.9434 110.6135 112.1203 110.2405 110.0108 109.7842 120.285 123.4595 116.255 122.3669 123.2096 114.4204 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 18 19 19 19 20 20 20 21 21 21 1 1 1 9 9 9 13 13 13 1 1 1 8 8 8 13 13 13 2 2 2 7 7 7 14 14 14 3 3 7 7 15 15 5 5 9 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 7 7 7 8 8 8 9 9 9 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 8 9 13 7 10 14 7 11 15 8 16 17 2 10 14 2 10 14 2 10 14 3 11 15 3 11 15 3 11 15 4 16 17 4 16 17 4 16 17 5 12 5 12 5 12 6 22 6 108.8462 -12.6199 -133.0826 -163.8215 -42.1335 77.7846 -117.9481 3.5443 123.7879 -178.4551 -60.1454 62.7602 178.8408 59.052 -62.6947 -59.6483 -179.4371 58.8162 61.076 -58.7128 179.5405 8.1499 -112.8906 127.1801 -113.9513 125.0083 5.0789 126.8127 5.7722 -114.1572 52.8447 -65.7215 173.0655 170.418 51.8518 -69.3612 -67.4996 173.9342 52.7212 -5.258 174.4863 115.1648 -65.0909 -125.5712 54.1731 -2.689 176.6861 177.5756 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 168.06059999999997 AuxInfo=1/0/N:12,10,11,8,9,7,6,4,5,2,3,1/CRV:1.3,3.3,7.1,9.1/rA:22OOOOO1O1CCCCC3C3HHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;s4s8;s5s9;s6s11;s7;s8;s9;s10;s10;s1;s2;s3;s4;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.665935 0.000000 2.865214 3.558192 0.000000 4.203280 2.772321 5.253075 0.000000 3.466533 5.461993 2.682810 7.190851 0.000000 4.440898 6.094726 4.729933 7.918931 2.682305 0.000000 1.432078 2.432511 2.430668 3.793784 3.500080 4.245281 0.000000 2.410537 1.428063 2.996937 2.414983 4.845793 5.736820 1.539973 0.000000 2.407154 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-0.01127 0.11133 -0.04212 -0.08747 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 O 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 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 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 O 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 1.13227 0.85952 0.94214 0.90752 1.34470 1.12184 1.00180 0.52749 0.31810 0.26667 1.13225 0.85957 0.93724 0.90807 1.10043 1.34048 1.03349 0.32065 0.52046 0.30794 1.13224 0.85956 0.93855 0.90482 1.24269 0.98142 1.25185 0.44734 0.22071 0.45920 1.13225 0.85960 0.93802 0.89914 0.97558 1.22075 1.27707 0.21548 0.45626 0.48494 1.13255 0.85910 0.98575 0.84196 1.19168 1.22286 0.95545 0.30014 0.34340 0.27759 1.13256 0.85908 0.98797 0.84363 1.08444 1.26700 1.01117 0.20492 0.38724 0.33127 1.17439 0.81399 0.74499 0.55039 0.88842 0.95479 0.72936 0.04365 0.21019 0.00847 1.17437 0.81403 0.74588 0.53828 0.89071 0.95457 0.73388 0.07340 0.15940 0.02026 1.17431 0.81400 0.74139 0.59462 0.90150 0.76363 0.94376 0.05262 0.01221 0.22071 1.17432 0.81418 0.74602 0.58811 0.74398 0.92453 0.95567 0.03434 0.16229 0.22721 1.17456 0.81373 0.79643 0.33429 0.89592 0.87967 0.72231 0.05166 0.09128 0.11349 1.17457 0.81390 0.80396 0.46377 0.87085 0.89944 0.75071 0.07398 0.12949 0.15633 0.52038 0.23637 0.51839 0.23663 0.51199 0.22965 0.52111 0.27458 0.51959 0.26101 0.48907 0.15020 0.48648 0.13816 0.49081 0.13677 0.49401 0.14106 0.51988 0.30079 4.7608 0.1505 1.4122 4.9682 -78.9424 -67.4023 -69.8262 9.6512 -11.4035 -2.6864 -6.8855 4.6547 2.2308 9.6512 -11.4035 -2.6864 106.5874 -9.8477 -4.2427 5.2877 13.0732 -5.1941 -4.4659 -8.7121 7.4017 -1.3651 -2450.8437 -410.1474 -303.2654 209.0122 -89.7192 36.6370 -17.9547 3.0424 11.6197 -470.3507 -411.6476 -122.6038 -59.6410 -12.6749 -11.3348 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.06059999999997 AuxInfo=1/0/N:12,10,11,8,9,7,6,4,5,2,3,1/CRV:1.3,3.3,7.1,9.1/rA:22OOOOO1O1CCCCC3C3HHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;s4s8;s5s9;s6s11;s7;s8;s9;s10;s10;s1;s2;s3;s4;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.702713 0.000000 2.568510 4.156127 0.000000 4.346672 2.693597 5.831295 0.000000 4.070382 4.828944 2.674432 7.077288 0.000000 5.472157 4.371557 4.887782 6.813191 2.906728 0.000000 1.448017 2.403815 2.485463 3.773044 3.496848 4.315591 0.000000 2.459443 1.473455 3.509565 2.370483 4.788061 5.079946 1.538666 0.000000 2.493851 2.876621 1.455080 4.923788 2.419067 3.768828 1.597526 2.565576 0.000000 2.972940 2.455908 4.787063 1.478263 5.989690 6.054900 2.553298 1.530803 3.952080 0.000000 3.508509 3.582441 2.441018 5.921068 1.260147 2.450944 2.569203 3.682679 1.525007 4.933385 0.000000 4.420481 3.260930 3.854726 5.763173 2.471410 1.250888 3.176252 3.893738 2.604488 4.988829 1.541874 0.000000 2.074242 2.627944 3.276925 4.023725 3.465052 3.755968 1.109852 2.159336 2.242907 2.769897 2.559510 2.791951 0.000000 2.743100 2.125070 3.386609 2.659893 5.185781 5.825681 2.180718 1.110928 2.783398 2.166175 4.157189 4.588658 3.084750 0.000000 3.259130 2.457362 2.101393 4.687102 3.159669 4.023162 2.210116 2.499307 1.106083 4.023082 2.160910 2.817708 2.920129 2.488154 0.000000 3.236608 2.762462 5.197777 2.138323 5.940069 5.693357 2.748209 2.179646 4.237224 1.109904 4.916219 4.776936 2.502371 3.090819 4.466420 0.000000 2.736449 3.412917 4.853161 2.153573 6.361028 6.826297 2.882011 2.173349 4.324200 1.105423 5.435180 5.740647 3.246735 2.455048 4.523138 1.812296 0.000000 1.004890 4.180843 1.857582 5.045691 3.820280 5.691875 1.973843 3.007509 2.340449 3.781824 3.450475 4.631810 2.771759 2.995589 3.115564 4.173780 3.513397 0.000000 4.414473 0.994828 5.053207 2.137469 5.819322 5.154270 3.246164 1.995228 3.838571 2.466920 4.568710 4.126829 3.437905 2.472490 3.333092 2.834264 3.484162 4.949095 0.000000 3.153984 4.864565 1.002169 6.688499 2.061293 4.700036 3.115016 4.333652 1.995137 5.575711 2.321458 3.857399 3.664560 4.337894 2.758226 5.849854 5.656444 2.455282 5.812243 0.000000 4.975239 3.603504 6.694090 0.987682 7.904857 7.552361 4.550407 3.259332 5.815970 2.046119 6.769454 6.562979 4.686682 3.570727 5.647128 2.426623 2.461946 5.741932 2.997969 7.536045 0.000000 4.384272 2.318067 4.123351 4.868539 3.397163 2.081733 2.977704 3.249011 2.701109 4.298480 2.245004 1.114405 2.667429 3.980538 2.605906 4.141718 5.177784 4.718160 3.095010 4.380938 5.674355 0.000000 1.3167609 0.5527822 0.4324337 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 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 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= 3985 LenP2D= 13892. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 2.88D-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= 138 138 138 138 138 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -684.808176743376 -684.887964562961 -0.079787819585 -685.013249390875 -0.125284827914 -684.425899239515 0.587350151360 -685.023658024749 -0.597758785234 -685.084837001461 -0.061178976712 -685.085397437052 -0.000560435592 -685.085459156960 -0.000061719908 -685.085461525548 -0.000002368588 -685.085452845228 0.000008680320 -685.085452599129 0.000000246099 -685.085452964184 -0.000000365056 -685.085452980091 -0.000000015906 -685.085452984804 -0.000000004713 -685.085452984928 -0.000000000124 -685.085452984943 -0.000000000015 -685.085452984944 0.000000000000 -685.085452985 17 6.830580369294e+02 -3.113895089820e+03 9.937916287008e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50194839. IVT= 79914 IEndB= 79914 NGot= 2818572288 MDV= 2769778990 LenX= 2769778990 LenY= 2769758949 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. 1.87306101e+00 5.92125314e-02 5.55598321e-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 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.004784167 0.018761324 -0.016243789 -0.019092974 0.006502081 0.024169619 0.025014598 -0.015139322 -0.014759246 0.017099482 -0.022992597 0.017765190 -0.022188975 -0.035810482 -0.022548176 -0.042094929 0.024731376 -0.005437193 0.008469695 -0.002872879 0.008463781 0.007594204 -0.006020893 -0.005886298 -0.002888802 0.000986603 0.008999750 -0.017084949 0.013110695 -0.014829641 0.018580161 0.024209207 0.013621736 0.026441313 -0.005111181 0.009287268 -0.001377835 0.005293278 0.000949469 -0.002505943 -0.009220638 -0.010247022 0.002961972 0.010332848 0.013370368 -0.010780797 0.010118024 0.002276358 -0.009666322 0.000435517 -0.008716825 -0.001009621 -0.016721420 -0.008812234 0.016161924 -0.001889163 0.005016861 -0.008522197 -0.013736881 -0.000182722 0.014030504 0.004922040 -0.002943242 0.005643657 0.010112463 0.006685988 0.042094929 0.014434311 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -685.116744838660 -685.116809937639 -0.000065098979 -685.116809772438 0.000000165202 -685.116810724470 -0.000000952032 -685.116849803518 -0.000039079048 -685.116849116141 0.000000687377 -685.116849976431 -0.000000860290 -685.116849989756 -0.000000013325 -685.116849999459 -0.000000009703 -685.116849999527 -0.000000000067 -685.116849999557 -0.000000000031 -685.116849999554 0.000000000003 -685.116850000 12 6.821696600413e+02 -3.106340136405e+03 9.904793122506e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50194839. IVT= 79914 IEndB= 79914 NGot= 2818572288 MDV= 2769778990 LenX= 2769778990 LenY= 2769758949 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 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 -18.812672 -18.804686 -18.801285 -18.790498 -18.779427 -18.772353 -10.027265 -10.014016 -9.991664 -9.984164 -9.971738 -9.966070 -1.015025 -0.989079 -0.973134 -0.963510 -0.940850 -0.934979 -0.739764 -0.702822 -0.640782 -0.599767 -0.556901 -0.523635 -0.496116 -0.490219 -0.485883 -0.461454 -0.458587 -0.429842 -0.412720 -0.406174 -0.400411 -0.395575 -0.379010 -0.363172 -0.352196 -0.333448 -0.319364 -0.312993 -0.298223 -0.272688 -0.268715 -0.250450 -0.243998 -0.236051 -0.224700 -0.161041 -0.045766 -0.010471 0.017679 0.055594 0.075282 0.089899 0.096193 0.105003 0.109449 0.117373 0.123001 0.129571 0.132157 0.145334 0.168122 0.177495 0.184190 0.193128 0.211968 0.220203 0.243173 0.265466 0.277006 0.286759 0.302411 0.317996 0.330356 0.340187 0.361694 0.377037 0.380262 0.388432 0.404755 0.418296 0.444388 0.451863 0.465588 0.497515 0.507128 0.558809 0.583662 0.599614 0.609323 0.631392 0.643405 0.688942 0.711995 0.729650 0.738834 0.745473 0.760071 0.782660 0.792775 0.797360 0.824755 0.832183 0.860815 0.885062 0.901474 0.917577 0.925961 0.947912 0.958703 0.985161 0.999021 1.021832 1.034836 1.079938 1.127040 1.145377 1.198681 1.256317 1.298805 1.351455 1.582313 1.603329 1.630779 1.680561 1.710615 1.731293 22.332982 22.447382 22.492156 22.550221 22.579931 22.604194 41.442935 41.455032 41.483518 41.489327 41.504949 41.524066 29.116988 29.117012 29.118031 29.119380 29.118770 29.117837 15.954227 15.954966 15.957408 15.959122 15.958429 15.958725 2.508064 2.673260 2.576781 2.470017 2.650169 2.677121 1.741271 1.728489 1.786420 1.807700 1.518231 1.791564 1.509642 1.545938 1.473371 1.476433 1.570942 1.728903 2.071618 1.662167 2.113981 1.694500 1.697311 1.639837 2.067492 2.289324 2.190333 2.061704 2.255752 2.430025 2.234890 2.191971 2.273471 2.238667 2.286576 2.158998 2.118040 1.859418 1.739314 1.714145 1.584179 1.748896 1.373727 1.473007 2.049137 1.704762 2.129932 1.465211 1.462409 1.872995 1.578572 2.140349 2.109092 1.966283 1.798743 1.459231 2.135415 1.823701 1.422968 1.590478 2.478893 1.584906 1.899835 2.041222 2.005117 1.824613 2.004834 1.900752 1.955981 1.888408 2.603324 2.238200 2.276103 3.215445 2.269315 1.966064 2.388068 2.470000 2.505263 2.569049 2.498875 2.507628 2.521764 2.656575 2.517169 2.751138 2.518376 2.614097 2.764738 2.751390 2.719908 3.112772 3.019124 2.830523 2.750470 2.897093 2.778388 3.104679 2.736754 2.794538 2.989208 2.752882 2.694427 2.968570 2.612287 2.760900 3.044901 2.941816 2.917032 3.239875 4.934750 4.654647 5.030826 4.804992 4.990067 5.002357 57.420408 57.413680 57.392611 57.396755 57.385195 57.377885 105.852851 105.849364 105.847218 105.847019 105.844279 105.845454 6.821696600413D+02 PT2747S Fri Sep 1 16:49:35 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O O O O C C C C C C H H H H H H H H H H -0.422055 -0.460582 -0.438403 -0.459101 -0.110471 -0.109292 -0.118646 -0.104782 -0.218743 -0.370653 0.126668 -0.136991 0.243243 0.244977 0.258356 0.204312 0.219406 0.360730 0.375355 0.372414 0.364929 0.179327 0.00000 -18.77235 -10.02727 -10.01402 -9.99166 -9.98416 -9.97174 -9.96607 -1.01502 -0.98908 -0.97313 -0.96351 -0.94085 -0.93498 -0.73976 -0.70282 -0.64078 -0.59977 -0.55690 -0.52363 -0.49612 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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|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 -18.81267 -18.80469 -18.80129 -18.79050 -18.77943 -18.77235 -10.02727 -10.01402 -9.99166 -9.98416 -9.97174 -9.96607 -1.01502 -0.98908 -0.97313 -0.96351 -0.94085 -0.93498 -0.73976 -0.70282 -0.64078 -0.59977 -0.55690 -0.52363 -0.49612 -0.49022 -0.48588 -0.46145 -0.45859 -0.42984 -0.41272 -0.40617 -0.40041 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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 O 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 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 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 O 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 1.13233 0.85948 0.94267 0.91855 1.28523 1.09643 1.06282 0.50904 0.29629 0.34993 1.13231 0.85955 0.93700 0.92487 1.12797 1.26681 1.05237 0.40612 0.47375 0.32528 1.13231 0.85951 0.93920 0.92307 1.09763 1.12261 1.22813 0.33751 0.39073 0.45426 1.13232 0.85957 0.93959 0.91455 1.04110 1.26993 1.13193 0.28679 0.47308 0.43910 1.13260 0.85907 0.98441 0.86579 1.13236 1.19425 1.02095 0.25980 0.39497 0.33032 1.13262 0.85903 0.98968 0.86027 1.16571 1.10572 1.06518 0.28077 0.31549 0.36141 1.17447 0.81404 0.74470 0.56164 0.86952 0.91612 0.75298 0.06973 0.15406 0.03875 1.17446 0.81403 0.75084 0.52413 0.89568 0.90832 0.74204 0.05320 0.12631 0.04950 1.17439 0.81404 0.74122 0.59399 0.90718 0.76824 0.89560 0.03524 0.05989 0.17780 1.17441 0.81419 0.74470 0.62181 0.79439 0.94738 0.84491 0.09542 0.20893 0.11770 1.17468 0.81376 0.79935 0.39151 0.86481 0.84926 0.73603 0.03009 0.11684 0.10998 1.17466 0.81394 0.80273 0.50879 0.92129 0.79934 0.75615 0.12437 0.09929 0.15461 0.51499 0.26198 0.51346 0.25462 0.50567 0.21814 0.51286 0.28109 0.51092 0.25202 0.46150 0.15523 0.46906 0.14628 0.46243 0.15676 0.48430 0.14940 0.50142 0.23835 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 O C C C C C C H H H H H H H H H H -0.452766 -0.506023 -0.484965 -0.487957 -0.174513 -0.135880 -0.095985 -0.038517 -0.167585 -0.363846 0.113680 -0.155181 0.223028 0.231923 0.276190 0.206051 0.237065 0.383272 0.384662 0.380807 0.366299 0.260238 0.00000 1.92311904e+00 5.63040352e-02 -5.73976555e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.8881 0.1431 -0.1459 4.8924 -72.0815 -71.1481 -73.5221 13.2168 0.7371 -2.4503 0.1691 1.1025 -1.2715 13.2168 0.7371 -2.4503 89.1590 -5.4003 -5.7126 13.0990 10.3910 -28.8584 -10.4135 -10.2942 -18.7585 4.5363 -1844.2525 -580.9790 -496.3470 147.7011 49.2782 -27.8995 -137.0660 105.4646 -119.0011 -379.6546 -415.7070 -162.9679 -72.9408 52.9220 -1.8536 0 -685.11685 6.507E-9 2.682E-5 0.1257048,0.8196542,-0.945359,9.8263903,0.5479997,-1.8217201 C01[X(C6H10O6)] 1.923119 0.056304 -0.0573977 @ 0.000029702 0.000090781 0.000008237 0.000051074 -0.000000528 -0.000014799 -0.000009574 0.000016995 -0.000035989 -0.000009564 -0.000011047 0.000007290 -0.000014378 -0.000022538 -0.000003915 0.000007093 0.000011234 0.000009573 0.000031944 -0.000022359 -0.000095254 -0.000005094 -0.000035874 0.000075057 -0.000032437 -0.000018059 0.000034236 0.000001752 -0.000001701 -0.000003661 0.000022205 -0.000000351 0.000031437 -0.000024902 -0.000018132 -0.000020460 -0.000031109 -0.000007507 -0.000006577 -0.000025978 -0.000004444 -0.000029615 0.000031354 0.000024530 0.000008391 -0.000014756 0.000013706 0.000000042 -0.000008985 -0.000013065 -0.000010894 -0.000007863 -0.000044756 0.000026453 0.000017828 0.000021696 0.000008271 -0.000007302 0.000008236 -0.000008638 -0.000000461 0.000016987 0.000001891 -0.000000549 -0.000003805 0.000018925 168.06059999999997 AuxInfo=1/0/N:12,10,11,8,9,7,6,4,5,2,3,1/CRV:1.3,3.3,7.1,9.1/rA:22OOOOO1O1CCCCC3C3HHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;s4s8;s5s9;s6s11;s7;s8;s9;s10;s10;s1;s2;s3;s4;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2156 CBGUSER 000159630 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C6H10O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 168.06059999999997 0 1 AuxInfo=1/0/N:12,10,11,8,9,7,6,4,5,2,3,1/CRV:1.3,3.3,7.1,9.1/rA:22OOOOO1O1CCCCC3C3HHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;s4s8;s5s9;s6s11;s7;s8;s9;s10;s10;s1;s2;s3;s4;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1578.inp" -scrdir="/scratch/" chk=000159630-Freq.chk nprocshared=12 mem=21GB #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 000159630 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 16 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 15.9949146 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| 0.000194 0.000061 0.047270 0.016677 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.944780e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 748.5742923569 140 328 140 47 47 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 0 168.06059999999997 AuxInfo=1/0/N:12,10,11,8,9,7,6,4,5,2,3,1/CRV:1.3,3.3,7.1,9.1/rA:22OOOOO1O1CCCCC3C3HHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;s4s8;s5s9;s6s11;s7;s8;s9;s10;s10;s1;s2;s3;s4;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.702713 0.000000 2.568511 4.156127 0.000000 4.346672 2.693597 5.831295 0.000000 4.070383 4.828945 2.674432 7.077288 0.000000 5.472158 4.371556 4.887782 6.813190 2.906728 0.000000 1.448017 2.403815 2.485463 3.773043 3.496849 4.315591 0.000000 2.459443 1.473455 3.509565 2.370483 4.788061 5.079945 1.538666 0.000000 2.493851 2.876621 1.455080 4.923788 2.419068 3.768828 1.597526 2.565576 0.000000 2.972940 2.455908 4.787064 1.478263 5.989690 6.054899 2.553298 1.530804 3.952080 0.000000 3.508509 3.582441 2.441019 5.921068 1.260147 2.450944 2.569203 3.682679 1.525008 4.933385 0.000000 4.420482 3.260930 3.854726 5.763173 2.471411 1.250888 3.176253 3.893738 2.604489 4.988829 1.541875 0.000000 2.074242 2.627944 3.276926 4.023724 3.465053 3.755968 1.109852 2.159335 2.242907 2.769896 2.559510 2.791952 0.000000 2.743100 2.125070 3.386610 2.659893 5.185782 5.825681 2.180717 1.110928 2.783398 2.166174 4.157189 4.588659 3.084750 0.000000 3.259130 2.457362 2.101393 4.687102 3.159669 4.023162 2.210116 2.499307 1.106083 4.023082 2.160910 2.817708 2.920129 2.488155 0.000000 3.236608 2.762462 5.197778 2.138323 5.940069 5.693357 2.748210 2.179647 4.237224 1.109904 4.916219 4.776937 2.502371 3.090818 4.466420 0.000000 2.736449 3.412918 4.853162 2.153573 6.361029 6.826297 2.882012 2.173350 4.324200 1.105424 5.435180 5.740648 3.246735 2.455048 4.523139 1.812296 0.000000 1.004890 4.180843 1.857582 5.045691 3.820280 5.691875 1.973843 3.007509 2.340448 3.781824 3.450474 4.631811 2.771759 2.995589 3.115564 4.173780 3.513398 0.000000 4.414473 0.994828 5.053207 2.137469 5.819322 5.154269 3.246164 1.995227 3.838571 2.466920 4.568710 4.126829 3.437905 2.472489 3.333092 2.834263 3.484161 4.949094 0.000000 3.153984 4.864565 1.002168 6.688499 2.061293 4.700036 3.115017 4.333652 1.995137 5.575711 2.321459 3.857400 3.664561 4.337895 2.758226 5.849855 5.656444 2.455281 5.812243 0.000000 4.975239 3.603505 6.694091 0.987683 7.904858 7.552360 4.550407 3.259332 5.815970 2.046119 6.769454 6.562979 4.686682 3.570727 5.647129 2.426623 2.461946 5.741932 2.997969 7.536046 0.000000 4.384273 2.318067 4.123351 4.868539 3.397163 2.081733 2.977705 3.249011 2.701109 4.298480 2.245004 1.114405 2.667430 3.980538 2.605906 4.141719 5.177785 4.718160 3.095010 4.380938 5.674355 0.000000 C6H10O6 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 0 168.06059999999997 AuxInfo=1/0/N:12,10,11,8,9,7,6,4,5,2,3,1/CRV:1.3,3.3,7.1,9.1/rA:22OOOOO1O1CCCCC3C3HHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;s4s8;s5s9;s6s11;s7;s8;s9;s10;s10;s1;s2;s3;s4;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.3167607 0.5527822 0.4324337 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= 3985 LenP2D= 13892. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 2.88D-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 -684.858532210962 -684.926542611390 -0.068010400428 -685.042915469807 -0.116372858417 -684.363109934686 0.679805535121 -685.042627610703 -0.679517676017 -685.116070572808 -0.073442962106 -685.116702960830 -0.000632388021 -685.116776241441 -0.000073280612 -685.116782568024 -0.000006326583 -685.116785312861 -0.000002744837 -685.116841291940 -0.000055979079 -685.116841402534 -0.000000110593 -685.116841368119 0.000000034415 -685.116841454734 -0.000000086615 -685.116841464539 -0.000000009805 -685.116841464717 -0.000000000179 -685.116841464738 -0.000000000020 -685.116841464721 0.000000000017 -685.116841465 18 6.821696533430e+02 -3.106339927278e+03 9.904791401134e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50195071. IVT= 80146 IEndB= 80146 NGot= 2818572288 MDV= 2769778758 LenX= 2769778758 LenY= 2769758717 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= 2818571924 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50121532. 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= 6.33D-15 1.45D-09 XBig12= 1.95D+02 6.16D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.33D-15 1.45D-09 XBig12= 7.55D+01 2.87D+00. 66 vectors produced by pass 2 Test12= 6.33D-15 1.45D-09 XBig12= 1.03D-01 4.71D-02. 66 vectors produced by pass 3 Test12= 6.33D-15 1.45D-09 XBig12= 6.28D-05 9.12D-04. 47 vectors produced by pass 4 Test12= 6.33D-15 1.45D-09 XBig12= 1.43D-08 1.06D-05. 4 vectors produced by pass 5 Test12= 6.33D-15 1.45D-09 XBig12= 1.14D-12 9.47D-08. 2 vectors produced by pass 6 Test12= 6.33D-15 1.45D-09 XBig12= 2.74D-16 2.23D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 317 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 87.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 112.504 4.645 90.763 1.100 0.468 60.334 187.744 13.932 163.774 10.316 1.089 102.275 (Enter /mnt/data/applications/G09/g09/l716.exe) PT607.900S Fri Sep 1 16:50:42 2017 -18.81268 -18.80469 -18.80129 -18.79051 -18.77942 -18.77236 -10.02727 -10.01402 -9.99166 -9.98416 -9.97174 -9.96607 -1.01503 -0.98908 -0.97314 -0.96351 -0.94085 -0.93498 -0.73976 -0.70282 -0.64079 -0.59977 -0.55690 -0.52364 -0.49612 -0.49022 -0.48588 -0.46145 -0.45859 -0.42984 -0.41272 -0.40618 -0.40041 -0.39558 -0.37901 -0.36317 -0.35220 -0.33345 -0.31937 -0.31299 -0.29823 -0.27269 -0.26872 -0.25046 -0.24400 -0.23606 -0.22470 -0.16104 -0.04577 -0.01048 0.01767 0.05559 0.07529 0.08991 0.09618 0.10500 0.10945 0.11737 0.12300 0.12956 0.13215 0.14533 0.16812 0.17750 0.18419 0.19313 0.21196 0.22018 0.24317 0.26545 0.27699 0.28675 0.30240 0.31801 0.33031 0.34018 0.36167 0.37700 0.38025 0.38844 0.40475 0.41839 0.44436 0.45185 0.46558 0.49752 0.50711 0.55881 0.58366 0.59961 0.60933 0.63139 0.64341 0.68891 0.71199 0.72967 0.73883 0.74547 0.76006 0.78265 0.79277 0.79738 0.82473 0.83218 0.86080 0.88504 0.90146 0.91757 0.92592 0.94792 0.95870 0.98515 0.99902 1.02183 1.03483 1.07993 1.12703 1.14536 1.19869 1.25633 1.29879 1.35143 1.58229 1.60333 1.63079 1.68057 1.71064 1.73128 22.33298 22.44738 22.49215 22.55022 22.57993 22.60419 41.44293 41.45503 41.48352 41.48933 41.50495 41.52406 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 O C C C C C C H H H H H H H H H H -0.452821 -0.506032 -0.485003 -0.487903 -0.174468 -0.135882 -0.096005 -0.038427 -0.167380 -0.363966 0.113519 -0.155172 0.222991 0.231925 0.276187 0.206063 0.237078 0.383275 0.384659 0.380808 0.366302 0.260250 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 O C C C C C C -0.069546 -0.121373 -0.104195 -0.121600 -0.174468 -0.135882 0.126987 0.193498 0.108807 0.079175 0.113519 0.105078 0.00000 -1.91750699e+00 -6.11764297e-02 -1.54154783e-01 1.12504287e+02 4.64518660e+00 9.07631151e+01 1.09970506e+00 4.67807306e-01 6.03342104e+01 -9.3999 -6.0603 -0.0009 -0.0007 -0.0005 11.2913 29.5040 51.3121 72.3840 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 29.1501 51.2799 72.3827 104.1766 104.9956 136.2118 163.1558 219.2542 253.3760 260.6069 284.1307 318.0225 354.0989 382.0771 401.5906 429.4494 463.5780 511.8318 525.1971 568.1884 642.3670 691.6258 737.4086 849.3284 861.4405 894.9862 965.1920 973.9730 993.2601 1017.6906 1046.1588 1050.7448 1078.0324 1101.6041 1175.6753 1188.3408 1224.7707 1236.8788 1251.7229 1268.4167 1311.7258 1324.9600 1353.4651 1364.9157 1381.0415 1394.9570 1418.6650 1467.1324 1586.1723 1636.5279 2945.7869 2964.0499 2969.1522 2985.1247 3019.9657 3057.3363 3329.8297 3384.0377 3507.2165 3605.9309 7.5398 7.1653 8.6295 3.5448 3.8376 6.9313 3.6681 5.6012 2.6334 1.4577 4.6439 7.8205 6.7341 5.0755 3.0752 3.5610 1.3253 1.6299 1.7685 4.2104 1.9726 1.6011 4.2341 4.7363 2.6482 4.8593 4.2706 2.4303 5.7269 3.8937 2.6975 2.1308 2.3814 2.5550 1.1727 1.2047 1.1521 1.3725 1.2238 1.2620 1.2183 1.1976 1.2761 1.3290 1.2591 1.3647 1.6081 1.0818 11.0325 7.2308 1.0918 1.0810 1.0658 1.0826 1.0839 1.1034 1.0638 1.0644 1.0650 1.0670 0.0038 0.0111 0.0266 0.0227 0.0249 0.0758 0.0575 0.1586 0.0996 0.0583 0.2209 0.4660 0.4975 0.4365 0.2922 0.3869 0.1678 0.2516 0.2874 0.8009 0.4796 0.4513 1.3565 2.0130 1.1578 2.2933 2.3440 1.3583 3.3289 2.3760 1.7394 1.3861 1.6306 1.8268 0.9550 1.0023 1.0182 1.2372 1.1297 1.1963 1.2350 1.2387 1.3773 1.4588 1.4149 1.5646 1.9069 1.3720 16.3541 11.4100 5.5822 5.5958 5.5359 5.6840 5.8243 6.0767 6.9495 7.1816 7.7182 8.1745 0.5480 0.8401 1.5452 11.1373 10.1118 12.7016 10.4017 9.6549 44.6672 101.7435 9.1146 29.8135 14.5670 7.1256 0.2056 30.6477 92.7846 72.0629 121.5602 12.6250 57.4614 86.2046 15.2935 74.4172 15.4885 9.9291 35.5265 19.8012 61.6531 201.4438 25.9537 31.9512 1.2036 21.8799 15.1470 13.0322 9.3219 52.4038 29.1074 30.6788 18.5068 34.8026 57.2146 90.4226 40.1245 30.3482 11.9090 8.8406 175.8056 20.8969 9.6565 4.2843 24.7483 93.2998 6.1175 37.0309 103.3077 46.5661 45.3218 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