Gaussian 09 GINC-KIMIK2031 CBGUSER 000094715 EM64L-G09RevD.01 21-Jun-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 184.05999999999995 0 1 AuxInfo=1/0/N:8,9,10,11,13,12,2,3,4,6,7,5,1/CRV:5.3,11.1/rA:23OOOOOOO1CCCCCC3HHHHHHHHHH/rB:;;;;;;s2;s3s8;s4s8;s1s9;s1s5s10;s6s7s11;s8;s9;s10;s11;s12;s2;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8772.inp" -scrdir="/scratch/" chk=000094715.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000094715 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 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 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 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 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 3 4 4 5 5 6 6 7 8 8 8 9 9 10 10 11 11 12 11 12 8 19 9 20 10 21 12 22 13 23 13 9 10 14 11 15 12 16 13 17 18 1.4231 1.4254 1.4283 0.9726 1.4267 0.9724 1.4275 0.9726 1.4272 0.9716 1.3555 0.981 1.2221 1.529 1.529 1.0971 1.5236 1.097 1.5289 1.0971 1.4944 1.097 1.0962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 8 9 10 12 13 2 2 2 9 9 10 3 3 3 8 8 11 4 4 4 8 8 12 1 1 1 9 9 13 1 1 1 5 5 10 6 6 7 1 2 3 4 5 6 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 12 12 12 13 13 13 12 19 20 21 22 23 9 10 14 10 14 14 8 11 15 11 15 15 8 12 16 12 16 16 9 13 17 13 17 17 5 10 18 10 18 18 7 11 11 112.3836 107.4145 108.0611 107.3605 108.5662 111.9396 108.0168 109.5119 106.3847 111.3894 111.1446 110.232 109.0858 108.7216 107.1896 110.7635 109.8618 111.1229 109.3577 108.2689 107.0827 111.2321 109.9409 110.8436 111.0886 103.2987 109.6697 110.9857 113.1597 108.1486 109.7432 110.3525 109.892 107.9614 106.9151 111.884 124.2656 110.6766 125.0577 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 11 11 11 19 19 19 20 20 20 21 21 21 22 22 22 23 23 2 2 2 10 10 10 14 14 14 2 2 2 9 9 9 14 14 14 3 3 3 8 8 8 15 15 15 4 4 4 8 8 8 16 16 16 1 1 9 9 17 17 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 8 8 8 8 8 8 8 8 8 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 11 11 11 12 12 12 8 8 8 9 9 9 10 10 10 12 12 12 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 9 13 17 5 10 18 9 10 14 8 11 15 8 12 16 1 10 18 7 11 3 11 15 3 11 15 3 11 15 4 12 16 4 12 16 4 12 16 1 13 17 1 13 17 1 13 17 1 5 18 1 5 18 1 5 18 6 7 6 7 6 7 62.5389 -178.4111 -63.2991 179.0522 -62.0933 61.7551 57.966 179.441 -61.4409 -61.1008 59.7865 179.994 -56.9188 -178.2644 62.1682 82.5392 -37.7785 -158.3177 -0.0042 179.889 -71.6161 168.7528 45.6094 168.0793 48.4482 -74.6952 44.7327 -74.8984 161.9582 72.3591 -168.106 -44.9424 -168.221 -48.6861 74.4775 -44.3559 75.179 -161.6574 -174.5056 71.1653 -50.6333 -54.6562 -168.9853 69.2161 67.7551 -46.5739 -168.3726 174.7185 -65.347 52.0289 54.5375 174.472 -68.1522 -68.1075 51.827 169.2028 177.3329 -2.7749 -63.5461 116.3461 61.136 -118.9719 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 134 138 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 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4851 NPrTT= 25056 LenC2= 4557 LenP2D= 15937. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.67D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00129 0.00395 0.00585 0.00805 0.00907 0.01150 0.01278 0.01556 0.02328 0.03100 0.03134 0.04356 0.04825 0.04959 0.05092 0.05248 0.05760 0.05996 0.06112 0.06334 0.06692 0.06971 0.07278 0.08279 0.09334 0.11106 0.11882 0.15399 0.15957 0.16004 0.16222 0.16452 0.16809 0.17726 0.18497 0.19359 0.20628 0.21306 0.24404 0.27424 0.28379 0.29155 0.29382 0.31386 0.33622 0.33991 0.34022 0.34066 0.34444 0.34552 0.39239 0.40912 0.41368 0.42515 0.42933 0.45132 0.50872 0.51388 0.52319 0.52819 0.52875 0.53343 0.94145 RFO step: Lambda=-1.07810682D-06. 1 2 3 0.00153755 0.00000251 0.00000000 0.00000314 0.00000187 0.00000187 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 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 2.76001 2.83684 2.76884 1.87381 2.76063 1.88209 2.75458 1.87820 2.67323 1.87367 2.69073 1.88078 2.33773 2.89948 2.90124 2.10354 2.95393 2.09935 2.91727 2.10587 2.88831 2.10859 2.09159 1.96916 1.88105 1.88520 1.86333 1.92504 1.91153 1.94625 1.84955 1.91721 1.96713 1.87867 1.90487 1.82902 1.98002 1.94674 1.88499 1.91947 1.90124 1.92559 1.89208 1.93763 1.91269 1.89640 1.89923 1.92762 1.85855 1.94756 1.97386 1.87619 1.88076 1.86983 1.87399 1.92083 2.00403 1.84893 1.94462 2.12671 1.90925 2.24722 1.08704 -3.04671 -0.99881 3.02783 -1.09410 1.02535 0.97466 3.12114 -1.10658 -2.98729 -0.93515 1.21970 -0.83034 -2.92486 1.27307 1.24731 -0.83194 -2.98571 0.02628 -3.11622 -1.14591 3.02131 0.94856 3.05948 0.94352 -1.12924 0.95808 -1.15788 3.05255 1.07197 -3.12915 -1.05598 -3.07799 -0.99593 1.07724 -0.99170 1.09036 -3.11965 -2.98566 1.21668 -0.85718 -0.96637 -3.04721 1.16211 1.11796 -0.96288 -3.03674 3.11209 -1.09416 1.00764 1.00953 3.08646 -1.09493 -1.06189 1.01504 3.11684 -2.93772 0.20289 -0.81747 2.32313 1.25374 -1.88884 -0.00009 0.00007 -0.00002 -0.00004 -0.00002 -0.00028 -0.00012 -0.00012 -0.00010 -0.00015 0.00006 -0.00016 -0.00024 0.00005 0.00007 -0.00010 0.00009 -0.00015 -0.00008 -0.00005 -0.00014 -0.00006 -0.00005 0.00002 0.00003 -0.00011 0.00004 0.00002 -0.00007 -0.00010 0.00011 -0.00002 0.00000 0.00005 -0.00005 0.00016 -0.00009 -0.00011 -0.00004 0.00000 0.00007 -0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00001 0.00003 -0.00003 -0.00005 0.00004 -0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00004 -0.00005 -0.00001 -0.00002 0.00000 -0.00004 -0.00003 -0.00004 -0.00002 -0.00001 -0.00006 0.00002 0.00003 0.00001 0.00003 0.00003 0.00000 -0.00006 0.00003 0.00004 0.00007 0.00000 -0.00004 -0.00001 -0.00008 -0.00001 0.00002 -0.00005 0.00000 0.00000 0.00002 -0.00004 -0.00004 -0.00002 -0.00001 -0.00001 0.00001 -0.00011 -0.00013 -0.00011 0.00001 -0.00001 0.00001 0.00004 0.00001 0.00003 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00007 0.00003 -0.00006 0.00004 -0.00004 0.00005 -0.00004 0.00012 -0.00022 -0.00008 0.00001 -0.00008 -0.00016 -0.00009 -0.00014 -0.00009 -0.00020 -0.00007 -0.00009 0.00003 0.00003 -0.00011 -0.00027 -0.00016 0.00004 -0.00001 -0.00014 -0.00012 -0.00006 -0.00038 -0.00016 0.00009 -0.00008 0.00008 0.00034 0.00004 0.00021 0.00005 -0.00060 0.00019 0.00012 0.00072 -0.00014 -0.00057 -0.00010 0.00014 -0.00001 -0.00007 -0.00005 -0.00011 0.00003 0.00012 0.00009 -0.00009 0.00042 -0.00022 -0.00059 0.00036 0.00009 -0.00036 0.00021 -0.00003 -0.00023 0.00016 0.00022 0.00007 -0.00013 0.00004 0.00024 -0.00026 -0.00002 0.00070 0.00034 0.00072 -0.00121 -0.00178 -0.00150 0.00214 0.00241 0.00185 0.00114 0.00119 0.00117 0.00075 0.00088 0.00063 -0.00060 -0.00003 0.00106 0.00087 0.00087 0.00117 0.00098 0.00097 0.00126 0.00108 0.00107 -0.00012 -0.00021 -0.00001 -0.00028 -0.00037 -0.00017 -0.00034 -0.00044 -0.00024 -0.00194 -0.00203 -0.00203 -0.00119 -0.00128 -0.00128 -0.00109 -0.00117 -0.00118 -0.00008 -0.00052 -0.00031 0.00002 -0.00042 -0.00021 -0.00020 -0.00064 -0.00043 -0.00223 -0.00160 -0.00241 -0.00178 -0.00224 -0.00161 0.00024 0.00064 0.00001 0.00004 -0.00004 -0.00035 -0.00008 -0.00009 -0.00017 -0.00022 0.00009 -0.00022 -0.00013 -0.00006 0.00020 -0.00012 0.00025 -0.00017 -0.00028 -0.00013 -0.00022 -0.00011 -0.00014 0.00016 0.00038 -0.00075 0.00047 0.00019 -0.00063 -0.00010 0.00072 -0.00040 -0.00007 0.00015 -0.00032 0.00018 -0.00002 -0.00058 -0.00003 0.00026 0.00023 0.00009 0.00032 -0.00016 -0.00011 -0.00010 -0.00005 -0.00020 -0.00017 -0.00036 0.00086 0.00024 -0.00038 0.00033 -0.00022 -0.00051 0.00026 0.00010 0.00003 -0.00017 0.00047 -0.00030 -0.00020 0.00062 -0.00013 -0.00044 -0.00006 -0.00047 -0.00411 -0.00379 -0.00397 -0.00299 -0.00293 -0.00310 0.00154 0.00141 0.00136 0.00259 0.00247 0.00220 -0.00078 0.00011 0.00131 0.00126 0.00086 0.00052 0.00046 0.00006 0.00086 0.00080 0.00040 -0.00139 -0.00101 -0.00119 -0.00108 -0.00070 -0.00088 -0.00115 -0.00077 -0.00095 -0.00017 -0.00038 -0.00058 0.00001 -0.00020 -0.00040 0.00043 0.00022 0.00002 0.00053 0.00095 0.00128 0.00029 0.00071 0.00104 0.00050 0.00092 0.00126 0.00206 0.00303 0.00221 0.00318 0.00278 0.00375 0.00020 0.00075 -0.00022 -0.00004 -0.00003 -0.00043 -0.00024 -0.00018 -0.00031 -0.00030 -0.00011 -0.00029 -0.00022 -0.00003 0.00023 -0.00023 -0.00001 -0.00034 -0.00024 -0.00014 -0.00036 -0.00023 -0.00019 -0.00020 0.00022 -0.00067 0.00039 0.00027 -0.00029 -0.00006 0.00093 -0.00036 -0.00067 0.00034 -0.00020 0.00090 -0.00015 -0.00116 -0.00013 0.00040 0.00021 0.00002 0.00027 -0.00027 -0.00008 0.00002 0.00005 -0.00028 0.00024 -0.00058 0.00027 0.00061 -0.00029 -0.00003 0.00000 -0.00054 0.00003 0.00025 0.00025 -0.00009 0.00035 -0.00026 0.00004 0.00036 -0.00015 0.00026 0.00028 0.00025 -0.00532 -0.00557 -0.00547 -0.00085 -0.00052 -0.00126 0.00268 0.00260 0.00254 0.00334 0.00335 0.00283 -0.00138 0.00009 0.00238 0.00214 0.00173 0.00169 0.00145 0.00104 0.00212 0.00188 0.00147 -0.00151 -0.00122 -0.00120 -0.00136 -0.00107 -0.00105 -0.00150 -0.00121 -0.00118 -0.00212 -0.00241 -0.00262 -0.00118 -0.00148 -0.00168 -0.00066 -0.00095 -0.00116 0.00045 0.00042 0.00097 0.00031 0.00029 0.00084 0.00031 0.00028 0.00083 -0.00017 0.00143 -0.00019 0.00141 0.00054 0.00214 2.76021 2.83759 2.76862 1.87377 2.76060 1.88166 2.75433 1.87801 2.67293 1.87337 2.69062 1.88049 2.33752 2.89945 2.90146 2.10331 2.95392 2.09902 2.91703 2.10573 2.88796 2.10836 2.09140 1.96896 1.88126 1.88453 1.86372 1.92532 1.91123 1.94619 1.85048 1.91685 1.96646 1.87900 1.90467 1.82992 1.97987 1.94558 1.88486 1.91987 1.90146 1.92560 1.89235 1.93736 1.91261 1.89641 1.89928 1.92734 1.85879 1.94698 1.97413 1.87680 1.88047 1.86980 1.87398 1.92029 2.00406 1.84919 1.94487 2.12662 1.90960 2.24697 1.08708 -3.04635 -0.99897 3.02809 -1.09382 1.02560 0.96934 3.11557 -1.11205 -2.98814 -0.93567 1.21845 -0.82766 -2.92226 1.27560 1.25065 -0.82860 -2.98288 0.02489 -3.11614 -1.14354 3.02345 0.95029 3.06116 0.94496 -1.12820 0.96020 -1.15600 3.05402 1.07046 -3.13037 -1.05718 -3.07935 -0.99700 1.07620 -0.99320 1.08915 -3.12084 -2.98778 1.21427 -0.85980 -0.96755 -3.04869 1.16043 1.11730 -0.96383 -3.03790 3.11254 -1.09374 1.00861 1.00984 3.08675 -1.09409 -1.06158 1.01533 3.11767 -2.93789 0.20431 -0.81766 2.32454 1.25428 -1.88671 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000283 0.000066 0.008760 0.001537 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.637311e-06 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 3 4 4 5 5 6 6 7 8 8 8 9 9 10 10 11 11 12 11 12 8 19 9 20 10 21 12 22 13 23 13 9 10 14 11 15 12 16 13 17 18 1.4605 1.5012 1.4652 0.9916 1.4609 0.996 1.4577 0.9939 1.4146 0.9915 1.4239 0.9953 1.2371 1.5343 1.5353 1.1131 1.5632 1.1109 1.5438 1.1144 1.5284 1.1158 1.1068 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 11 8 9 10 12 13 2 2 2 9 9 10 3 3 3 8 8 11 4 4 4 8 8 12 1 1 1 9 9 13 1 1 1 5 5 10 6 6 7 1 2 3 4 5 6 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 12 12 12 13 13 13 12 19 20 21 22 23 9 10 14 10 14 14 8 11 15 11 15 15 8 12 16 12 16 16 9 13 17 13 17 17 5 10 18 10 18 18 7 11 11 112.8247 107.776 108.0137 106.7612 110.2968 109.5225 111.5119 105.9716 109.848 112.7081 107.6397 109.141 104.7952 113.447 111.5397 108.002 109.9777 108.9332 110.328 108.4082 111.0183 109.5889 108.6555 108.8179 110.4446 106.487 111.5872 113.0936 107.4978 107.7597 107.1336 107.3715 110.0554 114.8226 105.9361 111.4186 121.8515 109.3921 128.7563 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 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 12 12 12 11 11 11 19 19 19 20 20 20 21 21 21 22 22 22 23 23 2 2 2 10 10 10 14 14 14 2 2 2 9 9 9 14 14 14 3 3 3 8 8 8 15 15 15 4 4 4 8 8 8 16 16 16 1 1 9 9 17 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 8 8 8 8 8 8 8 8 8 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 11 11 12 12 12 8 8 8 9 9 9 10 10 10 12 12 12 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 9 13 17 5 10 18 9 10 14 8 11 15 8 12 16 1 10 18 7 11 3 11 15 3 11 15 3 11 15 4 12 16 4 12 16 4 12 16 1 13 17 1 13 17 1 13 17 1 5 18 1 5 18 1 5 18 6 7 6 7 6 62.2828 -174.5637 -57.2279 173.482 -62.6872 58.7481 55.8438 178.8281 -63.4026 -171.159 -53.5801 69.8839 -47.5747 -167.5823 72.9413 71.4654 -47.6669 -171.0686 1.5055 -178.5465 -65.6559 173.1085 54.3485 175.2951 54.0595 -64.7006 54.8939 -66.3417 174.8982 61.4195 -179.2871 -60.5031 -176.3559 -57.0625 61.7215 -56.8204 62.4731 -178.7429 -171.0659 69.7106 -49.1129 -55.3687 -174.5923 66.5842 64.0545 -55.1691 -173.9926 178.3098 -62.6908 57.7333 57.8418 176.8412 -62.7347 -60.8417 58.1576 178.5818 -168.3188 11.6245 -46.8378 133.1055 71.834 -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 = -0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.05999999999995 AuxInfo=1/0/N:8,9,10,11,13,12,2,3,4,6,7,5,1/CRV:5.3,11.1/rA:23OOOOOOO1CCCCCC3HHHHHHHHHH/rB:;;;;;;s2;s3s8;s4s8;s1s9;s1s5s10;s6s7s11;s8;s9;s10;s11;s12;s2;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.107596 0.000000 3.657592 2.906571 0.000000 3.652750 2.945169 4.788863 0.000000 2.332989 4.790125 5.509690 2.825743 0.000000 3.510980 5.215145 2.697297 6.376147 5.837861 0.000000 2.553517 5.665099 4.120610 6.097728 4.653581 2.279542 0.000000 2.873170 1.428334 2.408315 2.412994 3.753703 4.348675 4.681656 0.000000 2.430354 2.393555 1.426678 3.761346 4.186129 2.892797 3.436007 1.529043 0.000000 2.425926 2.415955 3.757600 1.427502 2.391676 5.096148 4.740008 1.528998 2.526082 0.000000 1.423082 3.738317 2.398326 4.127333 3.615248 2.345464 2.413497 2.512154 1.523554 2.875036 0.000000 1.425372 3.761755 4.138740 2.396593 1.427166 4.692747 3.978846 2.523603 2.889696 1.528907 2.366794 0.000000 2.288420 4.851117 2.981437 5.537582 4.612410 1.355499 1.222106 3.830353 2.487038 4.203590 1.494426 3.608147 0.000000 3.413433 2.031697 2.573508 2.561796 4.183582 4.646461 5.268459 1.097085 2.179859 2.168324 2.897012 2.898616 4.293708 0.000000 2.773210 2.537881 2.040541 4.212350 4.472382 3.119160 3.342148 2.163579 1.096975 2.892133 2.174660 3.390270 2.655842 3.065522 0.000000 2.765459 2.564403 4.210078 2.040001 2.596253 5.427773 4.806466 2.164668 2.891443 1.097138 3.374191 2.176002 4.462927 3.057609 2.833998 0.000000 2.068701 4.205887 2.633700 4.324692 3.946442 2.603198 3.088632 2.876343 2.199841 3.321653 1.097004 2.652061 2.111400 2.839980 3.100020 4.067706 0.000000 2.072791 4.203361 4.312710 2.619832 2.036833 4.888931 4.470650 2.862332 3.315390 2.188249 2.643291 1.096153 3.957415 2.814086 4.065236 3.090923 2.453975 0.000000 4.634641 0.972588 2.517680 3.794145 5.606251 5.071245 5.894080 1.953862 2.519995 3.253664 3.977944 4.457802 4.965325 2.269688 2.705730 3.477317 4.357477 4.791252 0.000000 3.837994 3.270392 0.972393 4.764641 5.581635 2.984584 4.521215 2.572162 1.959889 3.911439 2.551469 4.158903 3.316204 2.321758 2.846523 4.578425 2.365473 4.079833 2.885834 0.000000 4.359513 2.561289 4.903890 0.972551 3.697800 6.794732 6.673069 2.535598 4.001500 1.952465 4.674823 3.238871 6.058878 2.710905 4.346247 2.283422 4.933634 3.518305 3.406632 4.943928 0.000000 2.692016 4.643278 5.694837 2.873202 0.971628 6.131442 4.841251 3.840207 4.297961 2.391933 3.972111 1.965680 4.885482 4.463234 4.362491 2.169886 4.507902 2.822821 5.523839 5.910575 3.579672 0.000000 4.232825 6.070423 3.558603 7.285014 6.558797 0.981045 2.412201 5.272404 3.780787 5.967188 3.223172 5.511942 1.947700 5.617462 3.828621 6.208707 3.509418 5.750622 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0.94301 0.95722 0.98265 1.00956 1.02108 1.03056 1.05516 1.08215 1.09840 1.14031 1.17038 1.17781 1.20331 1.24932 1.38191 1.44251 1.57573 1.61400 1.63231 1.68618 1.77376 1.79891 1.84361 22.35059 22.45729 22.52728 22.56835 22.62218 22.63169 41.44531 41.45825 41.47430 41.51601 41.53290 41.55997 41.57042 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.82168 -18.79126 -18.78704 -18.78565 -18.77368 -18.77314 -18.77236 -10.04445 -10.01363 -9.98719 -9.98220 -9.97808 -9.97335 -1.04944 -1.01268 -0.99210 -0.97407 -0.96261 -0.95558 -0.94253 -0.74651 -0.73171 -0.64781 -0.61709 -0.58800 -0.56964 -0.52539 -0.51023 -0.49269 -0.47197 -0.46893 -0.46099 -0.44185 -0.43194 -0.41852 -0.40443 -0.38799 -0.38299 -0.35010 -0.33439 -0.31699 -0.31454 -0.30559 -0.29110 -0.28629 -0.26711 -0.25464 -0.25016 -0.24002 -0.23442 -0.22798 -0.05359 0.00388 0.02125 0.03361 0.04760 0.04912 0.06401 0.07619 0.09781 0.11072 0.12107 0.12557 0.13632 0.16053 0.17040 0.17409 0.18981 0.19217 0.21624 0.21924 0.23332 0.25102 0.25608 0.28106 0.28676 0.32240 0.32796 0.33565 0.35930 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88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13234 0.85929 0.94687 0.89960 1.00891 1.13839 1.29777 0.17014 0.32619 0.41328 1.13226 0.85954 0.93932 0.90979 1.23862 1.00010 1.23328 0.45245 0.21957 0.44698 1.13229 0.85948 0.94461 0.91166 1.27833 1.15760 1.02879 0.46223 0.39484 0.21290 1.13228 0.85950 0.94280 0.90827 1.02684 1.17295 1.26725 0.27630 0.36033 0.46661 1.13232 0.85944 0.95152 0.88355 1.25323 1.13396 1.07142 0.44603 0.38241 0.25838 1.13230 0.85941 0.95367 0.86698 1.02762 1.20208 1.24713 0.21250 0.40429 0.48003 1.13252 0.85915 0.98038 0.83705 1.28458 1.07827 1.02481 0.40455 0.26379 0.30626 1.17436 0.81396 0.74093 0.54951 0.88472 0.82224 0.87930 0.14715 0.10177 0.10863 1.17437 0.81399 0.74557 0.53715 0.86890 0.77826 0.93947 0.08118 0.05453 0.22901 1.17435 0.81400 0.74568 0.53408 0.76022 0.90722 0.92495 0.03613 0.12261 0.16762 1.17428 0.81395 0.74707 0.53346 0.86552 0.81626 0.94305 0.05643 0.04574 0.15695 1.17444 0.81400 0.75890 0.50252 0.74726 0.81154 0.96321 0.02372 0.07837 0.19031 1.17452 0.81386 0.80914 0.18173 0.89449 0.80906 0.78220 0.15326 0.09901 0.15845 0.51863 0.24055 0.51494 0.17524 0.51773 0.23424 0.51587 0.23369 0.51963 0.26228 0.48925 0.14277 0.49766 0.16851 0.49180 0.14355 0.49562 0.15270 0.47658 0.13402 0.7202 4.6615 -1.2940 4.8911 -74.0754 -86.4291 -70.3272 -1.1957 -7.1250 -4.0777 2.8685 -9.4852 6.6167 -1.1957 -7.1250 -4.0777 69.6704 32.3173 -3.5096 -11.5630 19.0065 14.3811 1.1823 -2.9721 -4.1397 19.8588 -1444.9577 -981.4809 -158.9016 -20.9243 -50.8598 -41.4053 -26.6164 -0.7222 -9.9349 -514.4462 -326.8837 -168.9315 -6.7984 -23.8584 25.8361 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.05999999999995 AuxInfo=1/0/N:8,9,10,11,13,12,2,3,4,6,7,5,1/CRV:5.3,11.1/rA:23OOOOOOO1CCCCCC3HHHHHHHHHH/rB:;;;;;;s2;s3s8;s4s8;s1s9;s1s5s10;s6s7s11;s8;s9;s10;s11;s12;s2;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.186962 0.000000 3.786797 2.870928 0.000000 3.733705 2.826219 4.824572 0.000000 2.346473 4.886775 5.626616 2.946382 0.000000 3.644846 5.229409 2.726952 6.478480 5.980775 0.000000 2.762121 6.053510 4.375545 6.409513 4.888078 2.327418 0.000000 2.867448 1.465206 2.373414 2.456965 3.805788 4.302149 4.886193 0.000000 2.484259 2.479874 1.460863 3.830272 4.281399 2.839709 3.660166 1.534339 0.000000 2.453687 2.396208 3.773366 1.457659 2.493568 5.134906 5.023678 1.535268 2.555377 0.000000 1.460533 3.823412 2.528799 4.242319 3.664479 2.410127 2.496748 2.506012 1.563153 2.925219 0.000000 1.501191 3.772096 4.255683 2.434982 1.414614 4.868175 4.249794 2.515839 2.979411 1.543753 2.467339 0.000000 2.395060 5.043892 3.161533 5.705427 4.727190 1.423875 1.237075 3.891517 2.579491 4.322687 1.528429 3.772739 0.000000 3.276380 2.119774 2.536856 2.681950 4.103758 4.522507 5.255470 1.113145 2.151373 2.171835 2.759448 2.766471 4.200211 0.000000 2.764420 2.701380 2.135410 4.192452 4.513364 3.070735 3.660436 2.180158 1.110929 2.848668 2.191919 3.415504 2.785564 3.080538 0.000000 2.687344 2.626976 4.126039 2.128809 2.750903 5.304305 5.028413 2.166430 2.805817 1.114378 3.303657 2.175966 4.463965 3.087644 2.643977 0.000000 2.139482 4.148773 2.685438 4.406755 3.978912 2.743364 3.112474 2.767297 2.176545 3.327557 1.115818 2.730556 2.149780 2.551540 3.092659 3.989492 0.000000 2.149005 4.129604 4.394610 2.693070 2.021381 5.072643 4.642714 2.802326 3.373499 2.203671 2.725847 1.106824 4.081303 2.592103 4.077293 3.109897 2.516398 0.000000 4.735807 0.991579 2.467634 3.729535 5.718645 5.073942 6.266077 2.004287 2.616724 3.264159 4.078062 4.500847 5.161398 2.389005 2.907098 3.528789 4.307968 4.747560 0.000000 4.036532 3.808470 0.995957 5.684404 6.121198 1.952706 3.950275 3.246993 2.006471 4.521735 2.656493 4.794144 2.771646 3.418278 2.455569 4.787744 2.851448 4.948241 3.394899 0.000000 4.422536 2.337125 4.792675 0.993899 3.892813 6.773339 6.969203 2.513416 3.983983 1.987009 4.719139 3.279444 6.166992 2.788754 4.282417 2.450218 4.905414 3.539968 3.215381 5.721366 0.000000 2.630239 4.927300 5.865315 3.146054 0.991503 6.203232 5.019650 4.030632 4.439378 2.620094 4.002117 1.989291 4.944317 4.557442 4.427202 2.457152 4.539624 2.864718 5.809990 6.345887 3.983613 0.000000 4.371374 6.159838 3.641581 7.413732 6.712918 0.995264 2.412076 5.270967 3.782656 6.040103 3.284495 5.698834 1.991260 5.516915 3.860773 6.129765 3.623937 5.929881 5.983557 2.773626 7.725248 6.892135 0.000000 1.1005636 0.6164879 0.4121175 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= 147 147 147 147 147 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4851 NPrTT= 25056 LenC2= 4536 LenP2D= 15786. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.86D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 147 147 147 147 147 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -759.964369499921 -759.887304288032 0.077065211889 -760.177576137633 -0.290271849601 -760.176835289385 0.000740848248 -760.264256601819 -0.087421312434 -760.268152977748 -0.003896375929 -760.268456239250 -0.000303261502 -760.268507323730 -0.000051084480 -760.268508579243 -0.000001255512 -760.268459444132 0.000049135111 -760.268459456605 -0.000000012473 -760.268459519076 -0.000000062471 -760.268459538947 -0.000000019871 -760.268459550534 -0.000000011587 -760.268459551000 -0.000000000466 -760.268459550989 0.000000000011 -760.268459551005 -0.000000000016 -760.268459551 17 7.581578126179e+02 -3.620345662493e+03 1.185591163397e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 939524096 MDV= 875302726 LenX= 875302726 LenY= 875279785 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.83344561e-01 1.83399231e+00 -5.09107571e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.001474164 -0.020661651 0.015571713 -0.024115116 0.002420890 0.018848570 0.007592441 0.031837858 0.013717605 -0.016277837 -0.012257510 -0.016779296 0.008983291 -0.008844143 -0.020605077 0.012309460 0.021930795 -0.016375304 0.014079586 -0.026656115 0.021272842 0.010427426 -0.011607593 0.009418351 -0.004991837 -0.005653076 -0.010986826 0.002771504 0.017784599 -0.005749387 0.003950390 -0.010248102 0.004614266 -0.028178587 -0.005674160 0.004164657 -0.001796401 0.001823899 -0.004608839 0.002380720 -0.007974302 -0.014992129 0.000189738 0.000028952 0.002828641 0.011087786 -0.001814639 0.011915547 -0.001839520 0.008312493 -0.012137146 -0.003883441 0.000017364 -0.008359534 0.007688670 0.016002392 -0.000642804 0.002066940 0.001899799 -0.017992102 -0.009937786 0.013679810 0.004872326 -0.004479285 -0.001313195 0.017123318 0.010497695 -0.003034365 0.004880610 0.031837858 0.012386327 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -760.301682823807 -760.302386507896 -0.000703684089 -760.302370643863 0.000015864033 -760.302394199240 -0.000023555377 -760.302395413131 -0.000001213891 -760.302408921105 -0.000013507974 -760.302408968933 -0.000000047827 -760.302409002752 -0.000000033819 -760.302409019332 -0.000000016580 -760.302409026252 -0.000000006919 -760.302409026904 -0.000000000652 -760.302409026878 0.000000000026 -760.302409026892 -0.000000000014 -760.302409027 13 7.570950094539e+02 -3.582256961201e+03 1.167269787947e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 939524096 MDV= 875302726 LenX= 875302726 LenY= 875279785 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= 11325 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.845685 -18.800192 -18.791349 -18.783860 -18.782667 -18.781100 -18.768742 -10.068943 -10.017590 -9.998570 -9.983314 -9.975492 -9.971950 -1.047880 -0.992938 -0.972517 -0.964243 -0.949577 -0.936160 -0.931597 -0.739259 -0.724103 -0.646675 -0.601716 -0.577364 -0.556736 -0.514845 -0.503712 -0.484567 -0.462740 -0.455724 -0.449967 -0.438373 -0.427396 -0.418272 -0.403061 -0.384560 -0.374972 -0.367832 -0.330454 -0.319140 -0.311286 -0.310869 -0.299247 -0.287511 -0.265616 -0.256374 -0.255304 -0.244105 -0.232835 -0.230013 -0.082526 -0.008879 0.011328 0.031973 0.052123 0.057778 0.073454 0.081216 0.089877 0.105188 0.112333 0.122660 0.126497 0.142136 0.142778 0.157034 0.168942 0.174711 0.198567 0.208705 0.216252 0.226694 0.242515 0.277402 0.281289 0.304450 0.309955 0.330690 0.341611 0.350155 0.355330 0.364346 0.390079 0.399385 0.420783 0.423734 0.433057 0.471680 0.484292 0.492768 0.510172 0.521322 0.574670 0.604238 0.612299 0.625478 0.638623 0.661901 0.673883 0.701572 0.725146 0.745807 0.763659 0.780166 0.798597 0.805783 0.823728 0.850669 0.853678 0.862743 0.880090 0.897291 0.905561 0.928878 0.949954 0.961355 0.987355 1.031394 1.036826 1.055337 1.092166 1.111131 1.141874 1.158155 1.181607 1.219111 1.274461 1.342635 1.438472 1.547933 1.611324 1.645365 1.679464 1.738920 1.766361 1.814496 22.332283 22.444174 22.510166 22.558464 22.616261 22.626017 41.413192 41.459377 41.478327 41.491693 41.530480 41.544125 41.562430 29.116566 29.116641 29.116679 29.116947 29.118226 29.117978 29.118050 15.956666 15.960605 15.957317 15.958405 15.957543 15.957633 2.507043 2.359937 2.763992 2.499838 2.521106 2.682483 2.674740 1.865387 1.771382 1.850859 1.825727 1.948162 1.389146 1.446401 1.702252 1.414124 1.880347 1.824512 1.689244 1.910222 1.984630 1.809446 1.755062 2.129694 1.628010 1.541421 2.272211 2.207457 2.314890 2.297367 2.334300 2.246056 2.447886 2.375904 2.296593 2.223107 2.273376 2.313934 2.328144 2.044126 1.837835 1.655815 1.895089 2.051394 1.605873 1.660821 2.121837 2.081960 1.693840 1.767183 1.610915 2.385463 1.754201 1.898770 2.237176 2.747248 2.175577 2.198854 1.962899 2.494054 1.809227 1.389082 2.165269 1.852011 1.775037 1.414773 1.896679 1.562999 2.090925 1.904393 2.305642 1.869595 2.109719 2.204768 1.980142 3.193309 2.220178 2.217806 1.918873 2.123365 2.766158 2.518874 2.478263 2.442323 2.424831 2.507412 2.456174 2.541596 2.551937 2.848873 2.615511 2.689688 2.861048 2.718595 2.856501 2.913961 2.997006 2.900166 2.937138 3.033086 2.913196 2.830696 2.890174 2.890691 2.763113 2.772164 2.987836 2.835169 2.926818 2.847393 2.861224 2.832485 2.940011 3.048148 3.159918 3.272658 3.340352 4.759945 4.897668 4.758320 4.615430 5.123130 5.277637 5.173170 57.411967 57.409844 57.398968 57.396507 57.376971 57.391499 105.855011 105.852544 105.850776 105.844666 105.844725 105.844678 105.842892 7.570950094539D+02 PT2543.600S 2017-06-21T04:29:51.000+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 23 O O O O O O O C C C C C C H H H H H H H H H H -0.192793 -0.431904 -0.382724 -0.413143 -0.372258 -0.385999 -0.171350 -0.222585 -0.222418 -0.186855 -0.152691 -0.064286 0.124277 0.240826 0.309820 0.248034 0.250433 0.218088 0.367970 0.333834 0.364648 0.351677 0.389400 0.00000 -18.78110 -18.76874 -10.06894 -10.01759 -9.99857 -9.98331 -9.97549 -9.97195 -1.04788 -0.99294 -0.97252 -0.96424 -0.94958 -0.93616 -0.93160 -0.73926 -0.72410 -0.64667 -0.60172 -0.57736 -0.55674 -0.51484 -0.50371 -0.48457 -0.46274 -0.45572 -0.44997 -0.43837 -0.42740 -0.41827 -0.40306 -0.38456 -0.37497 -0.36783 -0.33045 -0.31914 -0.31129 -0.31087 -0.29925 -0.28751 -0.26562 -0.25637 -0.25530 -0.24411 -0.23283 -0.23001 -0.08253 -0.00888 0.01133 0.03197 0.05212 0.05778 0.07345 0.08122 0.08988 0.10519 0.11233 0.12266 0.12650 0.14214 0.14278 0.15703 0.16894 0.17471 0.19857 0.20870 0.21625 0.22669 0.24251 0.27740 0.28129 0.30445 0.30996 0.33069 0.34161 0.35016 0.35533 0.36435 0.39008 0.39939 0.42078 0.42373 0.43306 0.47168 0.48429 0.49277 0.51017 0.52132 0.57467 0.60424 0.61230 0.62548 0.63862 0.66190 0.67388 0.70157 0.72515 0.74581 0.76366 0.78017 0.79860 0.80578 0.82373 0.85067 0.85368 0.86274 0.88009 0.89729 0.90556 0.92888 0.94995 0.96135 0.98735 1.03139 1.03683 1.05534 1.09217 1.11113 1.14187 1.15815 1.18161 1.21911 1.27446 1.34264 1.43847 1.54793 1.61132 1.64536 1.67946 1.73892 1.76636 1.81450 22.33228 22.44417 22.51017 22.55846 22.61626 22.62602 41.41319 41.45938 41.47833 41.49169 41.53048 41.54412 41.56243 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 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14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13247 0.85922 0.95228 0.91742 0.98543 1.13238 1.27578 0.21131 0.35141 0.42341 1.13232 0.85950 0.94080 0.92456 1.20889 0.97360 1.26221 0.46006 0.22796 0.47591 1.13231 0.85951 0.93905 0.92482 1.05322 1.11360 1.28294 0.27217 0.40285 0.48664 1.13235 0.85944 0.94525 0.92593 1.01297 1.11841 1.30732 0.30293 0.33832 0.49689 1.13233 0.85942 0.95194 0.89041 1.28212 1.11425 1.05434 0.47433 0.36462 0.25310 1.13234 0.85944 0.94711 0.89455 1.03038 1.14974 1.26945 0.27240 0.40470 0.51932 1.13258 0.85909 0.98558 0.84501 1.25309 1.10530 1.00716 0.37534 0.26422 0.33282 1.17441 0.81400 0.73968 0.55465 0.86274 0.78447 0.91310 0.12366 0.04452 0.14007 1.17444 0.81402 0.74352 0.54815 0.87230 0.76173 0.91557 0.10877 0.04878 0.16314 1.17440 0.81404 0.74343 0.53024 0.74094 0.89507 0.92823 0.02041 0.09476 0.15973 1.17438 0.81401 0.74168 0.57168 0.82858 0.81045 0.93625 0.03426 0.03495 0.14715 1.17456 0.81400 0.76044 0.52077 0.71220 0.80891 0.95753 0.05017 0.06605 0.20428 1.17469 0.81385 0.81050 0.25043 0.89166 0.79256 0.73294 0.14464 0.06895 0.16776 0.50994 0.26011 0.51086 0.24994 0.51075 0.26956 0.50419 0.24971 0.51418 0.25582 0.47668 0.15071 0.46779 0.14933 0.47761 0.15607 0.48279 0.16178 0.46615 0.13246 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O O O O C C C C C C H H H H H H H H H H -0.241115 -0.465800 -0.467112 -0.439826 -0.376865 -0.479418 -0.160170 -0.151295 -0.150437 -0.101258 -0.093392 -0.068914 0.152033 0.229949 0.239193 0.219690 0.246097 0.229998 0.372618 0.382880 0.366321 0.355439 0.401383 0.00000 1.16152197e+00 1.50172851e+00 1.36307371e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9523 3.8170 0.3465 4.8379 -72.2057 -86.1416 -72.2274 3.4596 -4.4344 -1.6187 4.6525 -9.2834 4.6309 3.4596 -4.4344 -1.6187 104.6036 25.0396 11.0967 -3.9191 39.9656 10.7074 1.3114 -14.4128 12.2591 18.5792 -1615.4927 -1030.7691 -138.2380 23.5400 -19.4196 -11.8352 -13.7643 26.1790 10.1699 -510.8403 -331.2157 -188.9030 -9.8800 -11.8970 16.1864 0 -760.302409 3.699E-9 1.212E-4 3.4590148,-6.9019541,3.4429393,2.5721155,-3.2968983,-1.2034678 C01 [X(C6H10O7)] 1.161522 1.5017285 0.1363074 @ 0.000135844 0.000029280 -0.000073427 0.000069516 0.000084525 -0.000134194 0.000435178 -0.000033572 0.000068808 0.000080092 0.000125076 0.000129065 0.000097001 0.000067766 0.000151379 0.000194732 0.000026614 -0.000091191 -0.000072917 0.000177034 -0.000176431 -0.000093206 -0.000039046 -0.000024446 -0.000214510 0.000038515 0.000142727 -0.000017813 -0.000216931 -0.000020413 0.000146378 -0.000128140 -0.000091826 -0.000242995 0.000041306 -0.000051054 -0.000089604 -0.000120025 0.000282352 -0.000047804 -0.000006517 0.000099959 0.000058584 0.000139001 -0.000155202 -0.000032062 0.000002292 -0.000052095 -0.000003289 -0.000069350 0.000060234 0.000036185 0.000004447 0.000048837 0.000007109 -0.000026924 0.000066885 -0.000287201 -0.000004830 0.000053572 0.000029618 -0.000099085 -0.000073008 -0.000024315 0.000007367 -0.000158552 -0.000164523 0.000001199 -0.000001978 184.05999999999995 AuxInfo=1/0/N:8,9,10,11,13,12,2,3,4,6,7,5,1/CRV:5.3,11.1/rA:23OOOOOOO1CCCCCC3HHHHHHHHHH/rB:;;;;;;s2;s3s8;s4s8;s1s9;s1s5s10;s6s7s11;s8;s9;s10;s11;s12;s2;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000094715 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C6H10O7)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.05999999999995 0 1 AuxInfo=1/0/N:8,9,10,11,13,12,2,3,4,6,7,5,1/CRV:5.3,11.1/rA:23OOOOOOO1CCCCCC3HHHHHHHHHH/rB:;;;;;;s2;s3s8;s4s8;s1s9;s1s5s10;s6s7s11;s8;s9;s10;s11;s12;s2;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11431.inp" -scrdir="/scratch/" chk=000094715-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000094715 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 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 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 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 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| 0.000436 0.000119 0.010785 0.003167 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.222139e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 897.5897860885 150 352 150 51 51 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 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.05999999999995 AuxInfo=1/0/N:8,9,10,11,13,12,2,3,4,6,7,5,1/CRV:5.3,11.1/rA:23OOOOOOO1CCCCCC3HHHHHHHHHH/rB:;;;;;;s2;s3s8;s4s8;s1s9;s1s5s10;s6s7s11;s8;s9;s10;s11;s12;s2;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.186961 0.000000 3.786797 2.870927 0.000000 3.733705 2.826219 4.824572 0.000000 2.346473 4.886775 5.626616 2.946382 0.000000 3.644846 5.229408 2.726952 6.478480 5.980775 0.000000 2.762121 6.053509 4.375546 6.409513 4.888077 2.327418 0.000000 2.867447 1.465205 2.373414 2.456964 3.805788 4.302149 4.886192 0.000000 2.484258 2.479873 1.460863 3.830271 4.281399 2.839709 3.660165 1.534339 0.000000 2.453686 2.396208 3.773366 1.457659 2.493567 5.134906 5.023678 1.535268 2.555377 0.000000 1.460533 3.823411 2.528799 4.242319 3.664479 2.410127 2.496747 2.506012 1.563152 2.925219 0.000000 1.501191 3.772095 4.255683 2.434982 1.414614 4.868175 4.249794 2.515838 2.979410 1.543752 2.467339 0.000000 2.395060 5.043892 3.161534 5.705427 4.727190 1.423875 1.237075 3.891518 2.579491 4.322688 1.528430 3.772739 0.000000 3.276380 2.119774 2.536857 2.681949 4.103758 4.522507 5.255470 1.113146 2.151373 2.171835 2.759449 2.766471 4.200212 0.000000 2.764421 2.701379 2.135410 4.192452 4.513364 3.070735 3.660436 2.180158 1.110929 2.848669 2.191919 3.415504 2.785565 3.080538 0.000000 2.687344 2.626975 4.126038 2.128809 2.750903 5.304305 5.028412 2.166429 2.805817 1.114378 3.303656 2.175966 4.463966 3.087644 2.643977 0.000000 2.139482 4.148773 2.685438 4.406755 3.978912 2.743364 3.112473 2.767296 2.176544 3.327557 1.115817 2.730555 2.149780 2.551540 3.092659 3.989491 0.000000 2.149004 4.129604 4.394610 2.693071 2.021381 5.072643 4.642714 2.802326 3.373498 2.203671 2.725847 1.106825 4.081302 2.592103 4.077293 3.109897 2.516397 0.000000 4.735807 0.991579 2.467633 3.729535 5.718645 5.073943 6.266077 2.004287 2.616724 3.264160 4.078062 4.500847 5.161399 2.389005 2.907098 3.528788 4.307968 4.747560 0.000000 4.036531 3.808470 0.995958 5.684404 6.121198 1.952706 3.950275 3.246993 2.006472 4.521736 2.656493 4.794144 2.771646 3.418279 2.455569 4.787744 2.851448 4.948241 3.394900 0.000000 4.422535 2.337125 4.792675 0.993899 3.892813 6.773339 6.969203 2.513416 3.983983 1.987009 4.719139 3.279444 6.166993 2.788754 4.282417 2.450218 4.905414 3.539968 3.215381 5.721366 0.000000 2.630239 4.927299 5.865315 3.146054 0.991502 6.203232 5.019650 4.030631 4.439377 2.620093 4.002117 1.989291 4.944318 4.557441 4.427203 2.457152 4.539623 2.864718 5.809990 6.345887 3.983612 0.000000 4.371374 6.159838 3.641582 7.413732 6.712918 0.995264 2.412077 5.270968 3.782657 6.040103 3.284495 5.698834 1.991260 5.516915 3.860773 6.129765 3.623937 5.929881 5.983558 2.773626 7.725249 6.892135 0.000000 C6H10O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.05999999999995 AuxInfo=1/0/N:8,9,10,11,13,12,2,3,4,6,7,5,1/CRV:5.3,11.1/rA:23OOOOOOO1CCCCCC3HHHHHHHHHH/rB:;;;;;;s2;s3s8;s4s8;s1s9;s1s5s10;s6s7s11;s8;s9;s10;s11;s12;s2;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.1005637 0.6164879 0.4121175 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4851 NPrTT= 25056 LenC2= 4536 LenP2D= 15786. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.86D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 147 147 147 147 147 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -760.012998378171 -760.095724249047 -0.082725870876 -760.182130741257 -0.086406492210 -759.342968900226 0.839161841032 -760.215096869097 -0.872127968871 -760.300121017411 -0.085024148314 -760.301852525263 -0.001731507852 -760.302359676684 -0.000507151421 -760.302382211566 -0.000022534882 -760.302385993414 -0.000003781848 -760.302415135442 -0.000029142028 -760.302415093715 0.000000041727 -760.302415213852 -0.000000120137 -760.302415248541 -0.000000034689 -760.302415262423 -0.000000013883 -760.302415262788 -0.000000000365 -760.302415262783 0.000000000005 -760.302415262813 -0.000000000031 -760.302415263 18 7.570949733399e+02 -3.582256943454e+03 1.167269768763e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943019. IVT= 88144 IEndB= 88144 NGot= 939524096 MDV= 875302478 LenX= 875302478 LenY= 875279537 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= 11325 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65861786. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 7.01D-15 1.39D-09 XBig12= 1.17D+02 4.22D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 7.01D-15 1.39D-09 XBig12= 6.86D+01 2.67D+00. 69 vectors produced by pass 2 Test12= 7.01D-15 1.39D-09 XBig12= 1.30D-01 4.11D-02. 69 vectors produced by pass 3 Test12= 7.01D-15 1.39D-09 XBig12= 1.18D-04 9.99D-04. 52 vectors produced by pass 4 Test12= 7.01D-15 1.39D-09 XBig12= 1.47D-08 1.38D-05. 6 vectors produced by pass 5 Test12= 7.01D-15 1.39D-09 XBig12= 1.26D-12 9.40D-08. 2 vectors produced by pass 6 Test12= 7.01D-15 1.39D-09 XBig12= 4.48D-16 1.79D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 336 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 87.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 105.747 -1.783 95.038 0.418 4.015 62.924 153.088 -1.937 171.812 3.010 15.868 109.568 (Enter /mnt/data/applications/G09/g09/l716.exe) PT925S 2017-06-21T04:33:50.000+02:00 -18.84569 -18.80019 -18.79135 -18.78386 -18.78267 -18.78110 -18.76874 -10.06894 -10.01759 -9.99857 -9.98332 -9.97549 -9.97195 -1.04788 -0.99294 -0.97252 -0.96424 -0.94958 -0.93616 -0.93160 -0.73926 -0.72410 -0.64668 -0.60172 -0.57737 -0.55674 -0.51485 -0.50371 -0.48457 -0.46274 -0.45573 -0.44997 -0.43837 -0.42740 -0.41827 -0.40306 -0.38456 -0.37497 -0.36783 -0.33045 -0.31914 -0.31129 -0.31087 -0.29925 -0.28751 -0.26562 -0.25637 -0.25530 -0.24410 -0.23284 -0.23001 -0.08253 -0.00888 0.01133 0.03197 0.05212 0.05778 0.07345 0.08122 0.08988 0.10519 0.11233 0.12266 0.12650 0.14213 0.14278 0.15703 0.16894 0.17471 0.19856 0.20870 0.21625 0.22669 0.24251 0.27739 0.28128 0.30443 0.30996 0.33068 0.34161 0.35013 0.35533 0.36435 0.39007 0.39938 0.42077 0.42373 0.43305 0.47168 0.48429 0.49276 0.51017 0.52132 0.57467 0.60423 0.61230 0.62548 0.63862 0.66190 0.67388 0.70157 0.72515 0.74581 0.76365 0.78016 0.79858 0.80578 0.82372 0.85067 0.85368 0.86274 0.88009 0.89729 0.90556 0.92888 0.94995 0.96135 0.98736 1.03139 1.03682 1.05534 1.09216 1.11113 1.14187 1.15815 1.18160 1.21911 1.27446 1.34263 1.43847 1.54792 1.61133 1.64536 1.67946 1.73892 1.76636 1.81450 22.33228 22.44417 22.51016 22.55846 22.61626 22.62602 41.41319 41.45938 41.47833 41.49169 41.53048 41.54412 41.56243 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O O O O C C C C C C H H H H H H H H H H -0.241112 -0.465775 -0.467115 -0.439824 -0.376862 -0.479400 -0.160162 -0.151477 -0.150386 -0.101187 -0.093392 -0.068944 0.151997 0.229999 0.239209 0.219683 0.246101 0.230006 0.372617 0.382878 0.366324 0.355438 0.401386 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O O O O O C C C C C C -0.241112 -0.093158 -0.084237 -0.073501 -0.021423 -0.078015 -0.160162 0.078523 0.088823 0.118496 0.152708 0.161061 0.151997 0.00000 -1.17846577e+00 1.47678260e+00 -2.30713750e-01 1.05746545e+02 -1.78292069e+00 9.50380679e+01 4.18457280e-01 4.01539958e+00 6.29244184e+01 -4.3908 -0.0009 0.0006 0.0011 7.6487 14.6091 38.8881 66.7315 99.6730 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.8725 66.7288 99.6590 119.8371 167.0643 222.4719 225.0377 264.8678 274.6633 294.5105 339.0653 355.2708 378.6653 394.5230 424.5469 430.3202 456.3138 483.5913 522.3596 538.2661 563.0068 588.8014 599.8588 623.5748 686.6152 855.5931 905.9058 955.7665 964.9494 994.5387 1014.9781 1025.7228 1045.7179 1055.2838 1065.2992 1087.2130 1106.7078 1168.1793 1211.3471 1218.8187 1229.6791 1251.4959 1263.8115 1289.3371 1299.1221 1305.6578 1316.2205 1340.9056 1376.4529 1383.9382 1403.4658 1405.4916 1708.0833 2925.5367 2940.8625 2960.2811 2987.9420 3030.2229 3478.0266 3520.6593 3527.2778 3555.5224 3563.6165 11.1365 6.9823 7.3871 4.9718 6.4637 2.4590 4.3356 4.8484 5.1141 3.7794 3.6793 2.9548 3.9547 4.8832 6.0866 1.1550 1.2029 3.2098 1.5922 2.3329 2.7047 2.8672 2.7945 2.3595 3.9343 6.6009 6.5482 4.5656 6.2701 5.2120 3.4616 5.2685 4.1267 2.7068 3.3608 2.7299 2.3475 1.3260 1.3316 1.1938 1.1845 1.2194 1.3759 1.3405 1.2620 1.2013 1.3163 1.3820 1.2899 1.7580 1.3882 1.5860 9.8413 1.0799 1.0819 1.0827 1.0860 1.0869 1.0653 1.0643 1.0654 1.0656 1.0656 0.0099 0.0183 0.0432 0.0421 0.1063 0.0717 0.1294 0.2004 0.2273 0.1931 0.2492 0.2197 0.3341 0.4478 0.6464 0.1260 0.1476 0.4423 0.2560 0.3982 0.5051 0.5857 0.5924 0.5406 1.0928 2.8470 3.1662 2.4573 3.4398 3.0373 2.1011 3.2658 2.6588 1.7760 2.2472 1.9012 1.6940 1.0662 1.1513 1.0449 1.0553 1.1253 1.2948 1.3130 1.2549 1.2066 1.3436 1.4640 1.4398 1.9838 1.6110 1.8459 16.9168 5.4458 5.5129 5.5901 5.7126 5.8801 7.5926 7.7726 7.8098 7.9366 7.9734 1.5519 0.9494 4.5335 4.4775 1.2454 39.8435 8.1554 3.0295 8.2059 8.4791 35.9557 20.5548 30.4393 29.6762 16.7748 112.3356 201.1091 11.0065 81.4601 44.9701 93.3877 64.7431 74.6980 81.1233 23.2213 35.6974 111.2952 177.7979 10.5280 421.5021 17.7013 15.0335 10.0474 85.2340 36.3103 58.7847 144.9966 9.5114 16.5591 9.5001 9.6577 13.4571 20.1593 25.4888 13.5664 26.8524 20.6816 41.7108 37.5644 8.8156 42.8814 6.6922 237.2960 20.2342 20.0877 21.5781 66.1569 41.1018 95.5616 31.9849 21.6305 20.6550 25.0476 8 8 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 -0.02 0.10 -0.02 -0.04 -0.15 -0.01 -0.01 -0.03 0.00 0.01 -0.06 0.01 -0.01 0.19 -0.06 -0.10 0.48 0.09 0.18 -0.55 0.00 0.00 -0.06 -0.01 -0.02 -0.02 -0.01 -0.02 -0.01 -0.01 -0.01 0.03 0.00 0.02 0.09 0.02 0.03 -0.06 0.02 0.06 -0.07 -0.04 -0.04 -0.01 -0.05 -0.10 0.00 -0.05 0.04 0.02 0.01 0.11 0.09 0.02 -0.02 -0.15 -0.02 -0.08 0.16 -0.01 -0.01 -0.13 0.00 -0.09 0.19 -0.05 -0.04 0.39 -0.01 -0.02 0.11 -0.03 -0.01 -0.03 0.02 -0.03 0.32 0.02 -0.01 -0.34 0.01 0.01 0.20 0.02 0.03 -0.27 0.04 -0.01 -0.09 0.01 0.00 0.02 -0.02 0.03 0.14 -0.06 -0.02 -0.08 -0.03 -0.01 0.06 0.00 0.04 0.08 0.01 0.00 -0.09 0.12 -0.01 0.01 -0.10 0.15 0.15 -0.26 -0.07 -0.07 -0.12 -0.03 0.06 0.02 0.15 0.07 0.04 0.01 0.07 0.02 0.04 0.20 -0.04 0.00 -0.38 0.05 -0.08 0.21 0.05 0.04 -0.38 -0.02 -0.04 0.22 0.04 0.07 0.38 -0.03 0.05 -0.32 0.03 0.00 -0.29 -0.02 -0.01 -0.04 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