Gaussian 09 GINC-KIMIK2021 CBGUSER 000067725 EM64L-G09RevD.01 1-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 364.1088383999998 0 1 AuxInfo=1/0/N:21,19,20,17,18,16,11,12,7,8,9,10,3,4,5,6,2,13,14,15,1/E:(2,3)(4,5)(7,8)(9,10,11,12)(13,14,15,16)(19,20)/CRV:19.1,20.1/rA:21SFFFFFFFFFFFFO1O1CCCCCC/rB:;;;;;;;;;;;s1;s1;s1;s1s2;s3s4s16;s5s6s16;s7s8s17;s9s10s18;s11s12s19s20;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26226.inp" -scrdir="/scratch/" chk=000067725.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 000067725 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 19 19 19 19 19 19 19 19 19 19 19 19 16 16 12 12 12 12 12 12 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 0 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 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 1 1 2 3 4 5 6 7 8 9 10 11 12 16 16 17 18 19 20 13 14 15 16 16 17 17 18 18 19 19 20 20 21 21 17 18 19 20 21 21 1.584 1.4453 1.4453 1.7725 1.3644 1.3586 1.3553 1.3552 1.3587 1.3538 1.3578 1.3577 1.3539 1.3535 1.3575 1.5295 1.5295 1.5197 1.5197 1.5173 1.5173 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 13 13 13 14 14 15 1 1 1 2 2 17 3 3 3 4 4 16 5 5 5 6 6 16 7 7 7 8 8 17 9 9 9 10 10 18 11 11 11 12 12 19 1 1 1 1 1 1 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 14 15 16 15 16 16 2 17 18 17 18 18 4 16 19 16 19 19 6 16 20 16 20 20 8 17 21 17 21 21 10 18 21 18 21 21 12 19 20 19 20 20 105.8058 105.811 105.3255 122.3758 108.1421 108.1473 108.563 110.8497 110.8487 108.0036 108.0047 110.4623 106.679 109.6642 108.8934 110.1477 109.3944 111.9147 106.6693 110.1478 109.3961 109.6655 108.891 111.9228 106.7204 109.9315 109.9381 109.268 109.2774 111.579 106.7198 109.2639 109.2886 109.9176 109.9376 111.5866 106.7874 110.0208 110.0102 109.3029 109.2993 111.3084 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 13 13 13 14 14 14 15 15 15 1 1 1 2 2 2 18 18 18 1 1 1 2 2 2 17 17 17 3 3 3 4 4 4 16 16 16 5 5 5 6 6 6 16 16 16 7 7 7 8 8 8 17 17 17 9 9 9 10 10 10 18 18 18 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 2 17 18 2 17 18 2 17 18 3 4 19 3 4 19 3 4 19 5 6 20 5 6 20 5 6 20 7 8 21 7 8 21 7 8 21 9 10 21 9 10 21 9 10 21 11 12 20 11 12 20 11 12 20 11 12 19 11 12 19 11 12 19 68.7542 -172.7702 -49.7222 -178.4784 -60.0029 63.0452 -44.0214 74.4542 -162.4977 56.5772 -60.5365 177.5349 175.3912 58.2774 -63.6512 -66.6938 176.1924 54.2638 60.5439 -56.5588 -177.5196 -58.2701 -175.3728 63.6663 -176.1845 66.7128 -54.248 -55.9324 -172.7371 66.3091 60.3049 -56.4998 -177.4536 -177.3355 65.8597 -55.0941 56.4593 -60.3344 177.4293 172.6845 55.8908 -66.3454 -65.9071 177.2992 55.063 -60.5945 56.3633 177.1939 56.2195 173.1773 -65.9921 177.1679 -65.8744 54.9562 -56.2022 -173.1517 66.0155 60.6173 -56.3322 -177.1649 -177.1579 65.8926 -54.9401 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 126 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 45590 LenC2= 7434 LenP2D= 24499. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.83D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00134 0.00635 0.00754 0.01099 0.02329 0.02960 0.04459 0.05037 0.05615 0.05776 0.06167 0.07029 0.07127 0.07377 0.08022 0.08310 0.08518 0.09169 0.09715 0.10330 0.11391 0.12209 0.12343 0.12831 0.13118 0.13168 0.13381 0.13942 0.17313 0.19026 0.19136 0.20273 0.20521 0.21500 0.24002 0.25935 0.26294 0.27684 0.29263 0.29548 0.30202 0.30442 0.32015 0.36194 0.45347 0.51229 0.52706 0.53278 0.53474 0.53549 0.53711 0.53951 0.54089 0.54243 0.54459 0.60927 0.97918 RFO step: Lambda=-1.39374877D-06. 1 2 0.00124865 0.00000079 0.00000218 0.00000209 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 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 3.46412 3.01482 3.01633 4.04776 2.64652 2.67196 2.66042 2.64932 2.67051 2.64823 2.67140 2.67251 2.64808 2.65237 2.67105 2.92632 2.92771 2.97951 2.99343 2.97379 2.97248 1.86346 1.87146 1.69130 2.15206 1.98916 1.83810 1.75405 1.88240 1.97122 1.92877 1.92608 1.98729 1.89223 1.90883 1.88514 1.90426 1.90759 1.96447 1.90687 1.92519 1.88446 1.91064 1.88565 1.95012 1.89148 1.90905 1.91150 1.88972 1.89889 1.96183 1.89058 1.88580 1.89281 1.90429 1.90868 1.97967 1.88873 1.90327 1.90471 1.89440 1.89475 1.97613 1.90575 -2.35763 -0.14599 -2.42561 -0.40581 1.80583 -0.01458 2.00522 -2.06632 1.03711 -1.02999 3.13253 2.93881 0.87172 -1.24895 -1.16511 3.05098 0.93031 1.12158 -0.97719 -3.06529 -0.82620 -2.92497 1.27011 -3.00690 1.17752 -0.91059 -0.90366 -2.96154 1.22357 1.15169 -0.90619 -3.00426 -3.01272 1.21259 -0.88549 0.88554 -1.16640 2.98450 2.94593 0.89399 -1.23830 -1.23449 2.99675 0.86447 -1.18302 0.87098 2.97610 0.88156 2.93557 -1.24250 2.97433 -1.25485 0.85027 -0.87528 -2.93030 1.24797 1.18308 -0.87193 -2.97686 -2.97026 1.25791 -0.84702 0.00063 -0.00035 -0.00035 -0.00014 0.00004 0.00001 0.00003 -0.00002 0.00007 0.00004 0.00004 0.00010 0.00008 0.00004 0.00005 0.00007 0.00011 0.00009 0.00006 0.00002 0.00001 -0.00003 0.00005 0.00004 0.00001 0.00000 -0.00005 -0.00001 -0.00005 0.00007 0.00001 0.00000 -0.00002 -0.00002 0.00004 -0.00001 -0.00004 0.00004 0.00000 -0.00002 0.00006 -0.00003 -0.00003 0.00005 -0.00003 -0.00003 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00003 -0.00003 0.00000 -0.00001 -0.00004 0.00005 -0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00001 0.00004 0.00003 0.00002 0.00003 0.00002 0.00001 -0.00001 -0.00002 -0.00003 0.00004 0.00007 0.00005 0.00001 0.00004 0.00002 0.00000 0.00003 0.00001 0.00006 0.00007 0.00004 0.00004 0.00004 0.00002 0.00004 0.00004 0.00002 0.00000 0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00004 -0.00002 -0.00002 0.00002 0.00001 0.00003 0.00001 0.00000 0.00002 -0.00001 -0.00003 0.00000 0.00001 0.00002 0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00149 -0.00016 -0.00023 -0.00020 -0.00007 -0.00007 -0.00010 -0.00026 0.00032 -0.00001 -0.00004 -0.00013 0.00000 0.00000 -0.00008 0.00003 -0.00002 0.00003 -0.00004 -0.00016 0.00002 0.00020 0.00015 -0.00011 -0.00028 -0.00023 0.00031 -0.00011 0.00053 -0.00036 0.00013 0.00001 -0.00018 0.00002 0.00017 -0.00021 0.00011 0.00024 -0.00032 0.00042 -0.00009 -0.00044 -0.00012 0.00030 -0.00005 -0.00016 -0.00002 0.00013 0.00008 0.00030 -0.00034 -0.00018 -0.00005 -0.00012 -0.00003 0.00015 0.00022 -0.00030 0.00028 0.00009 0.00007 0.00012 -0.00027 -0.00097 -0.00069 -0.00077 -0.00087 -0.00059 -0.00067 -0.00117 -0.00089 -0.00097 0.00112 0.00093 0.00076 0.00131 0.00112 0.00096 0.00130 0.00111 0.00094 0.00045 0.00007 -0.00020 0.00079 0.00040 0.00013 0.00074 0.00036 0.00009 -0.00154 -0.00139 -0.00161 -0.00150 -0.00134 -0.00157 -0.00140 -0.00125 -0.00147 -0.00085 -0.00058 -0.00090 -0.00043 -0.00017 -0.00048 -0.00041 -0.00015 -0.00046 0.00091 0.00075 0.00077 0.00097 0.00080 0.00083 0.00106 0.00090 0.00092 -0.00030 -0.00006 -0.00006 -0.00051 -0.00026 -0.00026 -0.00029 -0.00005 -0.00005 0.00116 -0.00042 -0.00042 -0.00095 0.00006 0.00001 -0.00002 0.00002 -0.00011 0.00008 0.00006 0.00016 0.00011 0.00007 0.00007 0.00025 0.00046 0.00012 0.00026 -0.00006 0.00000 -0.00011 0.00029 0.00014 0.00006 -0.00031 -0.00001 0.00012 -0.00039 0.00012 0.00009 0.00005 0.00002 -0.00020 0.00001 -0.00003 -0.00002 0.00001 0.00021 -0.00044 0.00025 0.00020 -0.00018 -0.00002 0.00018 -0.00003 -0.00001 0.00007 0.00028 -0.00013 -0.00017 0.00030 -0.00010 -0.00007 -0.00010 -0.00023 0.00022 0.00026 -0.00025 -0.00007 0.00017 0.00012 -0.00020 0.00138 0.00139 0.00120 0.00124 0.00125 0.00105 0.00103 0.00104 0.00085 -0.00079 -0.00055 -0.00069 -0.00081 -0.00057 -0.00071 -0.00065 -0.00042 -0.00055 0.00109 0.00159 0.00162 0.00084 0.00134 0.00137 0.00066 0.00117 0.00120 -0.00036 -0.00048 -0.00040 -0.00061 -0.00073 -0.00065 -0.00048 -0.00060 -0.00052 0.00000 -0.00024 -0.00003 -0.00043 -0.00067 -0.00045 -0.00055 -0.00080 -0.00058 0.00030 0.00057 0.00071 0.00023 0.00050 0.00064 0.00039 0.00066 0.00079 0.00010 -0.00024 -0.00040 0.00029 -0.00005 -0.00021 0.00015 -0.00020 -0.00036 0.00266 -0.00058 -0.00066 -0.00116 -0.00001 -0.00006 -0.00012 -0.00025 0.00020 0.00006 0.00002 0.00003 0.00011 0.00006 -0.00001 0.00027 0.00045 0.00015 0.00022 -0.00023 0.00002 0.00009 0.00044 0.00003 -0.00022 -0.00053 0.00030 0.00000 0.00014 -0.00024 0.00022 0.00007 -0.00016 -0.00017 0.00018 -0.00024 0.00010 0.00024 -0.00011 -0.00002 0.00016 -0.00025 -0.00030 0.00028 0.00014 -0.00019 -0.00003 0.00020 0.00036 0.00017 -0.00050 0.00012 -0.00016 -0.00019 -0.00014 -0.00008 0.00044 -0.00004 0.00003 0.00002 0.00024 0.00023 -0.00047 0.00041 0.00070 0.00043 0.00036 0.00066 0.00039 -0.00014 0.00015 -0.00012 0.00033 0.00038 0.00008 0.00050 0.00055 0.00025 0.00065 0.00069 0.00039 0.00154 0.00165 0.00142 0.00163 0.00174 0.00151 0.00141 0.00152 0.00129 -0.00190 -0.00186 -0.00200 -0.00211 -0.00207 -0.00221 -0.00189 -0.00185 -0.00199 -0.00085 -0.00082 -0.00092 -0.00086 -0.00084 -0.00093 -0.00097 -0.00094 -0.00104 0.00121 0.00132 0.00148 0.00120 0.00131 0.00147 0.00145 0.00156 0.00172 -0.00020 -0.00029 -0.00046 -0.00022 -0.00031 -0.00048 -0.00015 -0.00024 -0.00041 3.46678 3.01424 3.01568 4.04660 2.64651 2.67191 2.66030 2.64908 2.67072 2.64830 2.67141 2.67254 2.64819 2.65244 2.67104 2.92660 2.92816 2.97966 2.99365 2.97357 2.97250 1.86355 1.87190 1.69133 2.15184 1.98863 1.83840 1.75405 1.88253 1.97098 1.92899 1.92615 1.98713 1.89206 1.90900 1.88490 1.90436 1.90783 1.96436 1.90685 1.92535 1.88420 1.91034 1.88593 1.95025 1.89129 1.90902 1.91170 1.89009 1.89906 1.96132 1.89069 1.88564 1.89262 1.90415 1.90860 1.98012 1.88869 1.90330 1.90473 1.89464 1.89498 1.97566 1.90616 -2.35693 -0.14556 -2.42525 -0.40515 1.80622 -0.01472 2.00537 -2.06644 1.03744 -1.02961 3.13261 2.93931 0.87227 -1.24870 -1.16447 3.05167 0.93070 1.12312 -0.97554 -3.06387 -0.82457 -2.92323 1.27162 -3.00549 1.17904 -0.90930 -0.90556 -2.96340 1.22157 1.14959 -0.90826 -3.00647 -3.01461 1.21073 -0.88748 0.88469 -1.16722 2.98358 2.94506 0.89315 -1.23923 -1.23546 2.99581 0.86343 -1.18181 0.87230 2.97758 0.88276 2.93687 -1.24103 2.97577 -1.25330 0.85199 -0.87548 -2.93059 1.24751 1.18286 -0.87225 -2.97733 -2.97041 1.25766 -0.84742 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000634 0.000080 0.004651 0.001249 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.486969e-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 1 1 1 1 2 3 4 5 6 7 8 9 10 11 12 16 16 17 18 19 20 13 14 15 16 16 17 17 18 18 19 19 20 20 21 21 17 18 19 20 21 21 1.8331 1.5954 1.5962 2.142 1.4005 1.4139 1.4078 1.402 1.4132 1.4014 1.4136 1.4142 1.4013 1.4036 1.4135 1.5485 1.5493 1.5767 1.5841 1.5737 1.573 -DE/DX = 0.0006|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 13 13 13 14 14 15 1 1 1 2 2 17 3 3 3 4 4 16 5 5 5 6 6 16 7 7 7 8 8 17 9 9 9 10 10 18 11 11 11 12 12 19 1 1 1 1 1 1 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 14 15 16 15 16 16 2 17 18 17 18 18 4 16 19 16 19 19 6 16 20 16 20 20 8 17 21 17 21 21 10 18 21 18 21 21 12 19 20 19 20 20 106.7682 107.2265 96.9044 123.3042 113.9707 105.3154 100.4996 107.8534 112.9426 110.5107 110.3562 113.8633 108.417 109.3678 108.0103 109.1063 109.2967 112.5561 109.2555 110.3051 107.9713 109.4717 108.0398 111.7336 108.374 109.3803 109.5207 108.2731 108.7983 112.4044 108.3221 108.0485 108.45 109.1077 109.3594 113.4268 108.2161 109.0493 109.132 108.541 108.5613 113.2236 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 13 13 13 14 14 14 15 15 15 1 1 1 2 2 2 18 18 18 1 1 1 2 2 2 17 17 17 3 3 3 4 4 4 16 16 16 5 5 5 6 6 6 16 16 16 7 7 7 8 8 8 17 17 17 9 9 9 10 10 10 18 18 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 2 17 18 2 17 18 2 17 18 3 4 19 3 4 19 3 4 19 5 6 20 5 6 20 5 6 20 7 8 21 7 8 21 7 8 21 9 10 21 9 10 21 9 10 21 11 12 20 11 12 20 11 12 20 11 12 19 11 12 19 11 12 109.1914 -135.0824 -8.3648 -138.9772 -23.2511 103.4666 -0.8354 114.8908 -118.3916 59.4219 -59.0139 179.4809 168.3814 49.9456 -71.5596 -66.7561 174.808 53.3028 64.2619 -55.989 -175.6284 -47.3376 -167.5885 72.7721 -172.2825 67.4666 -52.1728 -51.7759 -169.6838 70.1053 65.9872 -51.9207 -172.1316 -172.616 69.4761 -50.7348 50.7377 -66.8297 170.9994 168.7891 51.2216 -70.9492 -70.7313 171.7012 49.5304 -67.7822 49.9036 170.5182 50.5097 168.1956 -71.1898 170.4164 -71.8978 48.7168 -50.1499 -167.8936 71.5033 67.7856 -49.9582 -170.5613 -170.1835 72.0727 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 364.1088383999998 AuxInfo=1/0/N:21,19,20,17,18,16,11,12,7,8,9,10,3,4,5,6,2,13,14,15,1/E:(2,3)(4,5)(7,8)(9,10,11,12)(13,14,15,16)(19,20)/CRV:19.1,20.1/rA:21SFFFFFFFFFFFFO1O1CCCCCC/rB:;;;;;;;;;;;s1;s1;s1;s1s2;s3s4s16;s5s6s16;s7s8s17;s9s10s18;s11s12s19s20;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.557913 0.000000 2.982842 3.525637 0.000000 3.031720 2.722730 2.177026 0.000000 3.031713 2.722617 4.176249 4.727673 0.000000 2.982668 3.525746 2.686860 4.176456 2.176973 0.000000 5.074570 4.134151 2.702042 2.748279 5.457424 4.465203 0.000000 4.566625 2.631708 3.515775 2.704476 4.458029 4.416085 2.175800 0.000000 4.567005 2.632551 4.416036 4.458961 2.704021 3.515712 4.151123 2.657802 0.000000 5.074346 4.134578 4.464209 5.457428 2.748366 2.701507 4.702150 4.151032 2.175780 0.000000 5.885945 4.429231 4.152656 4.699083 4.698930 4.153065 2.759075 2.710565 2.710379 2.759126 0.000000 4.825793 4.395018 2.661649 4.152777 4.153072 2.662384 2.710785 3.517663 3.517623 2.710482 2.176256 0.000000 1.584018 3.076979 4.348372 4.477242 2.565654 3.354926 6.331817 5.496808 4.759268 5.167217 6.595501 5.670234 0.000000 1.445324 3.764286 2.681592 3.571577 3.619561 2.717631 5.257637 5.305861 5.324259 5.289564 6.164472 4.633635 2.417695 0.000000 1.445287 2.839696 3.728264 2.918928 4.188595 4.362024 5.475438 4.827689 5.327745 6.241446 6.683238 5.860725 2.417748 2.532768 0.000000 1.772460 1.364393 2.362963 2.367317 2.367240 2.363052 3.708670 2.934844 2.935319 3.708641 4.186831 3.509623 2.671113 2.612646 2.612704 0.000000 2.722275 2.343277 1.358573 1.355287 3.703563 2.932284 2.354768 2.348403 3.492175 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196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ 0.74096 1.22749 0.97539 1.00557 1.18925 0.24307 1.79945 1.79809 1.80167 0.20819 0.20721 0.20635 0.74553 0.73605 0.78090 0.41494 0.36456 0.22624 1.13100 0.86118 1.03222 0.91481 1.41900 1.43546 1.06815 0.45257 0.45522 0.27032 1.13100 0.86118 1.03276 0.90936 1.42379 1.41287 1.09224 0.45928 0.47395 0.27252 1.13100 0.86119 1.03280 0.91058 1.37149 1.17872 1.37718 0.43775 0.33091 0.45248 1.13099 0.86119 1.03212 0.91209 1.35423 1.20202 1.37262 0.42707 0.34469 0.45186 1.13100 0.86119 1.03259 0.90959 1.42120 1.41366 1.09428 0.46102 0.47204 0.27353 1.13099 0.86120 1.03257 0.90980 1.34420 1.20840 1.37554 0.42576 0.35081 0.45349 1.13099 0.86120 1.03216 0.90682 1.42016 1.41469 1.09605 0.46811 0.47754 0.27816 1.13099 0.86120 1.03200 0.90690 1.42186 1.41395 1.09542 0.46732 0.47919 0.27783 1.13099 0.86121 1.03234 0.90980 1.36538 1.18464 1.37858 0.43703 0.33796 0.45593 1.13099 0.86121 1.03216 0.90972 1.10540 1.42791 1.39585 0.29670 0.47067 0.46835 1.13099 0.86121 1.03208 0.90666 1.41189 1.43143 1.08774 0.48382 0.46678 0.27585 1.13104 0.86121 1.02325 0.95541 1.33821 1.19157 1.38954 0.48464 0.40579 0.48833 1.13263 0.85886 0.97294 1.01754 1.24357 1.20599 0.93222 0.44550 0.41535 0.22915 1.13264 0.85885 0.97433 1.01708 1.16348 1.06903 1.14568 0.38998 0.33199 0.36465 1.17423 0.81371 0.73289 0.70811 0.92248 0.95353 0.72406 0.15127 0.12247 0.08048 1.17444 0.81377 0.78814 0.33583 0.93430 0.80827 0.73224 0.05168 0.05604 0.04555 1.17443 0.81378 0.78621 0.33935 0.92599 0.82248 0.72933 0.04847 0.05574 0.04713 1.17441 0.81375 0.78968 0.34006 0.91619 0.84190 0.72940 0.07633 0.06811 0.04864 1.17440 0.81375 0.78872 0.34466 0.92988 0.82732 0.73060 0.07681 0.06683 0.04933 1.17440 0.81383 0.79300 0.32026 0.77896 0.97233 0.73943 0.06006 0.08063 0.06008 1.6513 0.5302 0.5603 1.8226 -132.3193 -126.9817 -129.6605 -2.4054 -0.9676 0.8847 -2.6655 2.6721 -0.0067 -2.4054 -0.9676 0.8847 86.4470 4.3951 9.7771 27.9905 10.2499 0.0349 31.1737 3.3553 -1.9666 -3.0599 -2792.2280 -1315.3530 -682.3905 -46.0403 5.1406 -14.8632 1.6943 -27.4474 0.4908 -698.7043 -595.8108 -330.1220 10.4718 6.0941 -10.1915 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 364.1088383999998 AuxInfo=1/0/N:21,19,20,17,18,16,11,12,7,8,9,10,3,4,5,6,2,13,14,15,1/E:(2,3)(4,5)(7,8)(9,10,11,12)(13,14,15,16)(19,20)/CRV:19.1,20.1/rA:21SFFFFFFFFFFFFO1O1CCCCCC/rB:;;;;;;;;;;;s1;s1;s1;s1s2;s3s4s16;s5s6s16;s7s8s17;s9s10s18;s11s12s19s20;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.764546 0.000000 3.212508 3.635716 0.000000 3.200258 2.737647 2.288888 0.000000 3.407106 2.734631 4.345252 4.824157 0.000000 3.298304 3.633704 2.817953 4.337223 2.295496 0.000000 5.418644 4.382111 2.738777 2.892810 5.631612 4.620994 0.000000 4.979071 2.884814 3.633052 2.746521 4.626175 4.638867 2.282804 0.000000 5.049286 2.892582 4.613717 4.642897 2.709740 3.634431 4.391118 2.909723 0.000000 5.514584 4.383603 4.572774 5.623512 2.875644 2.735411 4.840793 4.394262 2.282470 0.000000 6.358195 4.625544 4.363277 4.845286 4.825269 4.392457 2.903394 2.734864 2.726069 2.901410 0.000000 5.337474 4.662248 2.868765 4.382437 4.393586 2.914017 2.732653 3.638860 3.635047 2.729686 2.282153 0.000000 1.833134 3.702319 4.140850 4.788706 2.802019 2.840216 6.469507 6.033638 5.209896 5.130127 6.778062 5.583684 0.000000 1.595375 4.040345 2.929757 3.338231 4.696764 3.828962 5.448606 5.630389 6.170791 6.337556 6.928773 5.532570 2.755551 0.000000 1.596175 2.823549 4.540560 3.759089 4.006310 4.632362 6.330104 5.416419 5.517649 6.462706 7.201933 6.582231 2.764278 2.808822 0.000000 2.141983 1.400476 2.418566 2.409804 2.423477 2.420119 3.806511 3.055101 3.056258 3.800189 4.274461 3.670119 2.982032 3.148011 2.990317 0.000000 3.003317 2.424677 1.413942 1.407833 3.809499 3.056175 2.432333 2.425292 3.659638 4.286303 3.824915 3.097169 4.163233 3.317951 3.960337 1.548543 0.000000 3.094437 2.423036 3.047452 3.805305 1.401962 1.413175 4.313127 3.673325 2.428458 2.434362 3.841830 3.121823 3.001424 4.080318 4.065397 1.549280 2.596039 0.000000 4.484470 3.102157 2.421519 2.436184 4.309748 3.663575 1.401384 1.413642 3.104086 3.830973 2.426568 2.426699 5.423551 4.875937 5.320165 2.599432 1.576688 3.064465 0.000000 4.546415 3.102402 3.625073 4.307318 2.417670 2.427498 3.832460 3.106846 1.414231 1.401302 2.427226 2.426425 4.579616 5.426934 5.404737 2.593644 3.040581 1.584054 2.627315 0.000000 5.039802 3.675840 3.069938 3.832854 3.826711 3.103152 2.431891 2.430741 2.425347 2.428833 1.403575 1.413458 5.463540 5.562047 6.016655 3.033761 2.617962 2.639074 1.573664 1.572967 0.000000 0.4455654 0.2623528 0.2206149 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= 212 212 212 212 212 MxSgAt= 21 MxSgA2= 21. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 45590 LenC2= 7270 LenP2D= 23668. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 2.39D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 211 211 211 211 211 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1972.65312121181 -1971.35312114094 1.300000070866 -1972.55387382889 -1.200752687943 -1973.26652310589 -0.712649277001 -1973.30474178278 -0.038218676894 -1973.32228891061 -0.017547127829 -1973.32653615453 -0.004247243920 -1973.32772267314 -0.001186518615 -1973.32801033208 -0.000287658933 -1973.32801577036 -0.000005438280 -1973.32806346970 -0.000047699341 -1973.32806360199 -0.000000132290 -1973.32806431153 -0.000000709538 -1973.32806444705 -0.000000135519 -1973.32806447801 -0.000000030965 -1973.32806448047 -0.000000002457 -1973.32806448081 -0.000000000341 -1973.32806448089 -0.000000000081 -1973.32806448090 -0.000000000006 -1973.32806448 19 1.969707368019e+03 -9.843200316000e+03 3.317296634536e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339656. IVT= 163780 IEndB= 163780 NGot= 939524096 MDV= 654436061 LenX= 654436061 LenY= 654388096 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.49661153e-01 2.08602304e-01 2.20420810e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 9 9 9 9 9 9 9 9 9 9 9 9 8 8 6 6 6 6 6 6 0.030342520 -0.016399007 0.004231173 -0.004778447 -0.001319776 0.048373544 -0.000678620 -0.003794239 -0.047782980 -0.016511928 -0.036001061 0.022557189 -0.016165925 0.035260595 0.024261504 -0.002234364 0.004111867 -0.047716764 0.018378661 -0.033719660 -0.023350067 0.004709526 -0.002701985 0.048334806 0.004661432 0.002223611 0.048702514 0.016407461 0.035799124 -0.022677630 0.041458851 0.001345438 0.018573231 -0.001223646 0.000454079 -0.048991758 -0.043257239 0.116962450 0.040451959 -0.009160287 -0.002992473 -0.167181588 -0.075315756 -0.114492903 0.097652753 0.057316612 0.016371962 -0.003261602 -0.001163940 0.009281285 0.004855734 0.006707235 -0.011253752 0.006702282 -0.001754478 0.006353988 -0.005294586 -0.002285889 -0.005292643 -0.006588272 -0.005451780 -0.000196900 0.008148559 0.167181588 0.040500817 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1973.46006231910 -1973.46014469736 -0.000082378269 -1973.46007332884 0.000071368524 -1973.46014580715 -0.000072478310 -1973.46015000622 -0.000004199066 -1973.46029663254 -0.000146626327 -1973.46029401519 0.000002617358 -1973.46029726564 -0.000003250455 -1973.46029715951 0.000000106128 -1973.46029743860 -0.000000279088 -1973.46029745867 -0.000000020065 -1973.46029746224 -0.000000003578 -1973.46029746241 -0.000000000162 -1973.46029746242 -0.000000000011 -1973.46029746 14 1.966146763349e+03 -9.545499667262e+03 3.171989084306e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339656. IVT= 163780 IEndB= 163780 NGot= 939524096 MDV= 654436061 LenX= 654436061 LenY= 654388096 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= 23871 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 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 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 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1.06924 0.47110 0.48515 0.29955 1.13105 0.86117 1.03445 0.91962 1.36178 1.16729 1.37179 0.45123 0.35087 0.46547 1.13105 0.86116 1.03509 0.92031 1.35900 1.22337 1.31839 0.44364 0.37910 0.43698 1.13106 0.86116 1.03506 0.91854 1.41745 1.39832 1.08405 0.47385 0.47766 0.30889 1.13105 0.86117 1.03510 0.91879 1.35050 1.22747 1.32333 0.44083 0.38238 0.43840 1.13105 0.86117 1.03499 0.91612 1.41536 1.39784 1.08725 0.47669 0.48002 0.31081 1.13105 0.86117 1.03489 0.91609 1.41685 1.41026 1.07340 0.47553 0.48924 0.30345 1.13105 0.86117 1.03512 0.91857 1.36850 1.16605 1.36685 0.44935 0.34991 0.46224 1.13105 0.86118 1.03458 0.91960 1.10287 1.42642 1.37236 0.32347 0.47796 0.46660 1.13105 0.86117 1.03502 0.91638 1.40418 1.42680 1.06936 0.49078 0.47393 0.30248 1.13117 0.86123 1.03271 0.95196 1.38999 1.07572 1.37662 0.52767 0.42088 0.52110 1.13295 0.85871 0.99884 1.01204 1.21257 1.06407 0.95718 0.45232 0.38629 0.32641 1.13296 0.85871 0.99902 1.01254 1.11817 1.18373 0.92892 0.41177 0.44491 0.31211 1.17468 0.81368 0.74680 0.73837 0.81734 0.91152 0.68040 0.21499 0.07217 0.06826 1.17464 0.81382 0.78302 0.41978 0.89936 0.78521 0.71163 0.02050 0.04700 0.05360 1.17464 0.81383 0.78167 0.42049 0.88682 0.81160 0.69645 0.00546 0.04477 0.04959 1.17465 0.81377 0.78411 0.42779 0.88433 0.81725 0.68955 0.05886 0.06609 0.04335 1.17466 0.81376 0.78429 0.43109 0.89591 0.78944 0.70327 0.05985 0.05808 0.05179 1.17465 0.81384 0.78717 0.41120 0.75312 0.93437 0.70673 0.06144 0.05984 0.05731 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S F F F F F F F F F F F F O O C C C C C C 1.165962 -0.060245 -0.101588 -0.114713 -0.108101 -0.106037 -0.109012 -0.111309 -0.111936 -0.108819 -0.116088 -0.111171 -0.289056 -0.401379 -0.402842 -0.238215 0.291435 0.314678 0.240243 0.237860 0.240333 0.00000 6.33139689e-01 -1.52841239e-01 1.52970325e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6093 -0.3885 0.3888 1.7006 -133.3373 -128.6089 -130.1066 0.6417 -0.3734 -0.3069 -2.6530 2.0754 0.5776 0.6417 -0.3734 -0.3069 94.4420 4.5748 3.4427 30.8386 2.1586 -1.8662 34.1704 5.3488 3.8181 0.8317 -3280.1355 -1430.0129 -745.5117 -44.2240 1.4138 -29.6334 -36.4968 -19.6428 -39.3531 -795.5797 -700.5297 -365.0656 -13.6258 -15.7492 -22.8039 0 -1973.4602975 7.679E-9 1.559E-4 -1.9724413,1.5429965,0.4294448,0.4770789,-0.2776428,-0.2281483 C01 [X(C6F12O2S1)] 0.6331397 -0.1528412 0.1529703 @ -0.000024224 -0.000830300 0.000230620 -0.000019003 0.000000729 0.000044318 0.000017355 -0.000013999 -0.000016217 -0.000072894 -0.000015131 -0.000046044 0.000075677 0.000009086 0.000010447 -0.000093903 0.000028585 -0.000045073 0.000025821 -0.000054424 0.000005901 0.000044976 -0.000028264 0.000020936 -0.000009533 -0.000030758 0.000104956 0.000032997 0.000053341 -0.000056954 0.000039396 0.000000494 0.000005053 0.000015990 0.000033685 -0.000050851 -0.000080306 0.000597143 -0.000197516 0.000056372 0.000193236 0.000293142 0.000189258 0.000008091 -0.000287548 -0.000225910 -0.000049033 0.000022519 0.000034618 0.000019498 -0.000060312 0.000000486 0.000092362 0.000058517 0.000000594 0.000057616 0.000003346 0.000016736 -0.000065369 -0.000026145 -0.000024503 -0.000006589 -0.000013097 364.1088383999998 AuxInfo=1/0/N:21,19,20,17,18,16,11,12,7,8,9,10,3,4,5,6,2,13,14,15,1/E:(2,3)(4,5)(7,8)(9,10,11,12)(13,14,15,16)(19,20)/CRV:19.1,20.1/rA:21SFFFFFFFFFFFFO1O1CCCCCC/rB:;;;;;;;;;;;s1;s1;s1;s1s2;s3s4s16;s5s6s16;s7s8s17;s9s10s18;s11s12s19s20;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000067725 EM64L-G09RevD.01 1-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C6F12O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 364.1088383999998 0 1 AuxInfo=1/0/N:21,19,20,17,18,16,11,12,7,8,9,10,3,4,5,6,2,13,14,15,1/E:(2,3)(4,5)(7,8)(9,10,11,12)(13,14,15,16)(19,20)/CRV:19.1,20.1/rA:21SFFFFFFFFFFFFO1O1CCCCCC/rB:;;;;;;;;;;;s1;s1;s1;s1s2;s3s4s16;s5s6s16;s7s8s17;s9s10s18;s11s12s19s20;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12948.inp" -scrdir="/scratch/" chk=000067725-Freq.chk nprocshared=8 mem=31GB #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 000067725 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 19 19 19 19 19 19 19 19 19 19 19 19 16 16 12 12 12 12 12 12 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 0 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 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| 0.000845 0.000165 0.009633 0.002786 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.226944e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2433.9035380316 218 516 218 88 88 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 364.1088383999998 AuxInfo=1/0/N:21,19,20,17,18,16,11,12,7,8,9,10,3,4,5,6,2,13,14,15,1/E:(2,3)(4,5)(7,8)(9,10,11,12)(13,14,15,16)(19,20)/CRV:19.1,20.1/rA:21SFFFFFFFFFFFFO1O1CCCCCC/rB:;;;;;;;;;;;s1;s1;s1;s1s2;s3s4s16;s5s6s16;s7s8s17;s9s10s18;s11s12s19s20;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.764546 0.000000 3.212508 3.635716 0.000000 3.200257 2.737646 2.288889 0.000000 3.407106 2.734631 4.345253 4.824157 0.000000 3.298304 3.633704 2.817952 4.337223 2.295496 0.000000 5.418644 4.382111 2.738777 2.892810 5.631613 4.620994 0.000000 4.979071 2.884814 3.633052 2.746521 4.626176 4.638867 2.282804 0.000000 5.049285 2.892582 4.613717 4.642897 2.709739 3.634431 4.391119 2.909723 0.000000 5.514584 4.383604 4.572773 5.623512 2.875645 2.735410 4.840794 4.394263 2.282470 0.000000 6.358194 4.625543 4.363277 4.845286 4.825268 4.392456 2.903394 2.734864 2.726069 2.901409 0.000000 5.337473 4.662248 2.868764 4.382436 4.393586 2.914016 2.732653 3.638860 3.635047 2.729686 2.282152 0.000000 1.833135 3.702320 4.140850 4.788706 2.802019 2.840216 6.469508 6.033638 5.209896 5.130127 6.778061 5.583684 0.000000 1.595376 4.040345 2.929756 3.338231 4.696764 3.828962 5.448606 5.630389 6.170791 6.337556 6.928773 5.532569 2.755552 0.000000 1.596175 2.823549 4.540560 3.759089 4.006310 4.632362 6.330104 5.416419 5.517648 6.462706 7.201932 6.582230 2.764277 2.808822 0.000000 2.141983 1.400476 2.418566 2.409805 2.423477 2.420118 3.806512 3.055101 3.056257 3.800188 4.274460 3.670118 2.982032 3.148011 2.990317 0.000000 3.003317 2.424677 1.413943 1.407833 3.809499 3.056175 2.432333 2.425292 3.659638 4.286303 3.824914 3.097169 4.163233 3.317950 3.960337 1.548543 0.000000 3.094436 2.423037 3.047452 3.805305 1.401962 1.413176 4.313128 3.673325 2.428458 2.434362 3.841830 3.121823 3.001424 4.080318 4.065397 1.549279 2.596039 0.000000 4.484469 3.102157 2.421519 2.436183 4.309749 3.663575 1.401385 1.413642 3.104087 3.830973 2.426568 2.426698 5.423552 4.875936 5.320165 2.599432 1.576688 3.064466 0.000000 4.546415 3.102402 3.625073 4.307318 2.417670 2.427498 3.832461 3.106847 1.414231 1.401302 2.427225 2.426425 4.579616 5.426934 5.404737 2.593644 3.040581 1.584054 2.627316 0.000000 5.039801 3.675839 3.069937 3.832853 3.826711 3.103151 2.431892 2.430742 2.425347 2.428832 1.403575 1.413457 5.463540 5.562046 6.016655 3.033761 2.617962 2.639074 1.573665 1.572967 0.000000 C6F12O2S 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 0 364.1088383999998 AuxInfo=1/0/N:21,19,20,17,18,16,11,12,7,8,9,10,3,4,5,6,2,13,14,15,1/E:(2,3)(4,5)(7,8)(9,10,11,12)(13,14,15,16)(19,20)/CRV:19.1,20.1/rA:21SFFFFFFFFFFFFO1O1CCCCCC/rB:;;;;;;;;;;;s1;s1;s1;s1s2;s3s4s16;s5s6s16;s7s8s17;s9s10s18;s11s12s19s20;/rC:;;;;;;;;;;;;;;;;;;;;; 0.4455653 0.2623529 0.2206149 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= 8515 NPrTT= 45590 LenC2= 7270 LenP2D= 23668. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 2.39D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 211 211 211 211 211 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1972.66649754047 -1972.38236002718 0.284137513283 -1969.75515936691 2.627200660274 -1971.30881820323 -1.553658836316 -1973.24180463919 -1.932986435966 -1972.81803656862 0.423768070574 -1973.24948508358 -0.431448514961 -1973.26517850392 -0.015693420340 -1973.36613061001 -0.100952106092 -1973.45624606706 -0.090115457044 -1973.45973117256 -0.003485105502 -1973.46003572762 -0.000304555061 -1973.46019681970 -0.000161092076 -1973.46022940658 -0.000032586888 -1973.46027972055 -0.000050313971 -1973.46027008579 0.000009634765 -1973.46028089469 -0.000010808901 -1973.46028108708 -0.000000192394 -1973.46028109447 -0.000000007387 -1973.46028132405 -0.000000229581 -1973.46028133380 -0.000000009751 -1973.46028133501 -0.000000001203 -1973.46028133520 -0.000000000191 -1973.46028133517 0.000000000025 -1973.46028134 24 1.966147004434e+03 -9.545499609585e+03 3.171988785784e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340440. IVT= 164564 IEndB= 164564 NGot= 4160749568 MDV= 3875660749 LenX= 3875660749 LenY= 3875612784 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749136 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290182663. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.73D-14 1.52D-09 XBig12= 3.64D+02 1.42D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.73D-14 1.52D-09 XBig12= 3.10D+02 5.76D+00. 63 vectors produced by pass 2 Test12= 1.73D-14 1.52D-09 XBig12= 1.89D+00 3.37D-01. 63 vectors produced by pass 3 Test12= 1.73D-14 1.52D-09 XBig12= 5.64D-03 1.39D-02. 63 vectors produced by pass 4 Test12= 1.73D-14 1.52D-09 XBig12= 4.64D-06 2.30D-04. 25 vectors produced by pass 5 Test12= 1.73D-14 1.52D-09 XBig12= 1.60D-09 5.22D-06. 6 vectors produced by pass 6 Test12= 1.73D-14 1.52D-09 XBig12= 5.16D-13 9.01D-08. 1 vectors produced by pass 7 Test12= 1.73D-14 1.52D-09 XBig12= 7.74D-16 2.50D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 347 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 107.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 131.334 4.059 94.768 1.072 2.348 97.365 258.179 19.809 208.510 1.316 18.140 283.156 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1194.700S Thu Jun 1 19:31:26 2017 -88.38898 -24.39553 -24.37731 -24.37684 -24.37373 -24.37288 -24.37261 -24.37183 -24.37092 -24.37072 -24.37042 -24.36973 -24.31702 -18.87036 -18.86986 -10.19110 -10.18898 -10.18494 -10.18293 -10.18234 -10.14936 -7.97931 -5.99942 -5.99811 -5.99592 -1.25722 -1.24560 -1.24066 -1.22719 -1.22559 -1.22027 -1.18946 -1.18577 -1.18304 -1.17856 -1.17646 -1.12012 -1.05265 -0.98725 -0.88277 -0.80798 -0.79574 -0.72221 -0.70283 -0.68237 -0.63360 -0.62869 -0.61585 -0.59989 -0.59977 -0.59070 -0.57982 -0.57544 -0.55935 -0.55721 -0.55443 -0.54591 -0.53817 -0.51637 -0.48906 -0.47496 -0.46318 -0.46162 -0.45806 -0.45006 -0.44763 -0.44732 -0.44365 -0.44025 -0.43961 -0.43656 -0.43121 -0.42708 -0.42636 -0.42341 -0.41975 -0.41383 -0.41205 -0.41122 -0.39650 -0.39395 -0.38211 -0.37410 -0.36659 -0.36222 -0.33879 -0.33388 -0.32705 -0.22903 -0.17635 -0.14590 -0.11194 -0.09011 -0.08604 -0.07302 -0.06198 -0.03510 -0.02039 0.01461 0.01557 0.02083 0.02967 0.03816 0.05207 0.08767 0.11590 0.11706 0.13144 0.13477 0.19040 0.19771 0.19929 0.21703 0.23413 0.24064 0.27825 0.29676 0.30092 0.31272 0.32030 0.34403 0.34659 0.35427 0.36749 0.39708 0.40711 0.43373 0.44063 0.47511 0.48863 0.50983 0.56434 0.57530 0.58830 0.63490 0.65603 0.67064 0.69229 0.70072 0.71163 0.71973 0.72977 0.73658 0.74279 0.75003 0.78121 0.80200 0.80857 0.82695 0.83350 0.84249 0.84889 0.87374 0.88140 0.89785 0.90583 0.92326 0.95317 0.96344 0.96863 0.98962 1.00604 1.01776 1.02376 1.02999 1.04032 1.05064 1.05949 1.06689 1.07442 1.08262 1.10071 1.12229 1.13696 1.14755 1.16448 1.18060 1.21700 1.26484 1.29835 1.39146 1.72207 1.83622 1.87179 1.87972 1.92030 1.95402 1.96756 1.98101 1.99269 2.00519 2.02045 2.05683 4.96071 4.99243 5.00148 7.13912 22.11598 22.31651 22.32423 22.38489 22.41723 22.43723 41.32004 41.34136 52.81108 52.88344 52.89714 52.89965 52.90185 52.91795 52.93003 52.93747 52.94108 52.96119 52.96823 52.98014 191.34469 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 S F F F F F F F F F F F F O O C C C C C C 1.165861 -0.060247 -0.101667 -0.114723 -0.108104 -0.106101 -0.109012 -0.111341 -0.111979 -0.108816 -0.116082 -0.111158 -0.289058 -0.401388 -0.402823 -0.238184 0.291596 0.314693 0.240368 0.238030 0.240134 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S F F F F F F F F F F F F O O C C C C C C 1.165861 -0.060247 -0.101667 -0.114723 -0.108104 -0.106101 -0.109012 -0.111341 -0.111979 -0.108816 -0.116082 -0.111158 -0.289058 -0.401388 -0.402823 -0.238184 0.291596 0.314693 0.240368 0.238030 0.240134 0.00000 6.32164807e-01 -1.52579615e-01 1.57346546e-01 1.31333987e+02 4.05922356e+00 9.47683570e+01 1.07225151e+00 2.34845076e+00 9.73650582e+01 -7.6216 -4.2241 -0.0010 0.0012 0.0018 5.0402 22.8995 60.5096 75.6078 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 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