Gaussian 09 GINC-KIMIK2020 CBGUSER 000244560 EM64L-G09RevD.01 24-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 197.0903095999999 0 1 AuxInfo=1/0/N:14,8,9,11,12,7,13,6,10,1,2,3,4,5/E:(2,3)(4,5)(10,11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:23FFFOOCC3C3C3CC3C3C3CHHHHHHHHH/rB:;;;;s4;s6;s7;s7;s1s2s3s6;s8;s9;s5s11s12;s5;s6;s8;s9;s11;s12;s4;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27784.inp" -scrdir="/scratch/" chk=000244560.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000244560 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 19 19 19 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 0 0 0 0 0 0 0 0 0 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 2 3 4 4 5 5 6 6 6 7 7 8 8 9 9 11 11 12 12 14 14 14 10 10 10 6 20 13 14 7 10 15 8 9 11 16 12 17 13 18 13 19 21 22 23 1.3417 1.3459 1.3362 1.4274 0.984 1.3734 1.4492 1.5032 1.562 1.1174 1.4084 1.4009 1.3873 1.0909 1.397 1.0947 1.4136 1.0879 1.4007 1.0847 1.0938 1.0937 1.0982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 13 4 4 4 7 7 10 6 6 8 7 7 11 7 7 12 1 1 1 2 2 3 8 8 13 9 9 13 5 5 11 5 5 5 21 21 22 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 20 14 7 10 15 10 15 15 8 9 9 11 16 16 12 17 17 2 3 6 3 6 6 13 18 18 13 19 19 11 12 12 21 22 23 22 23 23 110.9844 118.0176 106.9299 107.4261 109.8748 110.9412 112.0802 109.4529 119.6608 120.1886 120.1488 120.2715 120.216 119.5119 120.5845 119.3854 120.0282 103.7058 104.5735 114.3449 104.0695 113.218 115.6292 118.7405 121.8453 119.4141 118.4433 119.8491 121.7075 112.5378 125.6515 121.8105 110.3157 110.3136 101.6967 112.0442 110.9926 111.0214 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 20 14 14 13 13 13 4 4 10 10 15 15 4 4 4 7 7 7 15 15 15 6 6 9 9 6 6 8 8 7 7 16 16 7 7 17 17 8 8 18 18 9 9 19 19 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 6 6 6 13 13 14 14 14 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 7 10 15 11 12 21 22 23 8 9 8 9 8 9 1 2 3 1 2 3 1 2 3 11 16 11 16 12 17 12 17 13 18 13 18 13 19 13 19 5 12 5 12 5 11 5 11 164.0398 -76.8091 42.179 -179.5285 0.5986 61.8828 -62.4368 179.7069 -152.449 27.0692 90.7002 -89.7816 -31.9867 147.5315 -178.0616 63.4441 -56.502 -61.5158 179.9899 60.0437 62.6799 -55.8145 -175.7606 179.7803 -0.4864 0.2619 179.9952 -179.5618 -0.0632 -0.046 179.4526 -0.2248 179.6813 -179.96 -0.0539 -0.1964 179.9141 -179.6918 0.4187 -179.9023 -0.0237 0.1893 -179.9322 -179.9043 0.2337 -0.0169 -179.8789 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 118 138 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= 5253 NPrTT= 27349 LenC2= 4764 LenP2D= 16416. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 6.60D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00276 0.00345 0.00581 0.01043 0.01509 0.01986 0.02029 0.02039 0.02071 0.02092 0.02105 0.02110 0.02146 0.02201 0.05388 0.05696 0.07770 0.08003 0.08587 0.09946 0.10603 0.15821 0.15981 0.16000 0.16001 0.16003 0.16015 0.16171 0.16635 0.17703 0.19681 0.21989 0.22979 0.23957 0.24307 0.24955 0.25046 0.25240 0.26258 0.27783 0.31727 0.32538 0.33063 0.33888 0.34292 0.34383 0.34512 0.34744 0.35069 0.35537 0.38726 0.40538 0.40980 0.41673 0.43822 0.45110 0.45570 0.46309 0.48369 0.49890 0.50813 0.52302 0.55774 RFO step: Lambda=-1.20287719D-07. 1 2 3 0.00238319 0.00000257 0.00000000 0.00000176 0.00000011 0.00000011 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 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 2.66775 2.70525 2.64828 2.75580 1.87502 2.64712 2.77016 2.86676 2.93083 2.09839 2.67924 2.66860 2.65590 2.07198 2.66656 2.06677 2.68004 2.06697 2.68014 2.06701 2.09229 2.09238 2.07804 1.91717 2.05285 1.90207 1.90220 1.95049 1.95772 1.92227 1.82890 2.09900 2.10229 2.08183 2.10530 2.09745 2.08042 2.10743 2.07845 2.09712 1.85476 1.87789 1.94977 1.85679 1.91719 1.99965 2.08986 2.12132 2.07199 2.08545 2.08314 2.11460 2.01175 2.17496 2.09646 1.94219 1.94202 1.83405 1.91386 1.91522 1.91503 -3.13959 -0.99794 1.01508 3.14040 0.00496 1.07022 -1.06980 -3.14122 -2.60176 0.55228 1.57347 -1.55567 -0.45625 2.69779 3.00473 0.95104 -1.13739 -1.17058 3.05892 0.97048 0.91468 -1.13901 3.05575 -3.12168 0.01448 0.00761 -3.13942 3.12837 -0.03389 -0.00090 3.12003 -0.00665 3.14033 3.14033 0.00412 -0.00664 3.13441 -3.12734 0.01370 -3.13675 -0.00101 -0.00039 3.13535 -3.14042 0.00760 0.00172 -3.13344 -0.00004 0.00009 0.00020 0.00002 0.00001 0.00001 -0.00002 -0.00005 -0.00005 0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00003 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00000 -0.00002 0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00003 0.00002 -0.00002 0.00000 0.00004 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00045 0.00024 0.00066 0.00013 0.00008 0.00005 0.00010 -0.00027 0.00006 0.00003 -0.00001 0.00003 -0.00005 0.00001 -0.00003 0.00000 -0.00002 0.00003 0.00006 0.00001 0.00002 0.00003 -0.00002 -0.00017 -0.00001 0.00000 -0.00019 0.00012 0.00022 0.00005 -0.00019 -0.00001 0.00005 -0.00004 0.00001 -0.00003 0.00002 0.00001 0.00015 -0.00016 -0.00004 -0.00008 0.00049 -0.00020 -0.00005 -0.00015 0.00008 0.00001 -0.00009 0.00005 -0.00008 0.00003 0.00001 0.00010 -0.00011 0.00002 -0.00004 0.00001 -0.00009 0.00003 0.00007 -0.00106 -0.00092 -0.00120 -0.00014 -0.00025 0.00023 0.00036 0.00029 0.00229 0.00239 0.00239 0.00249 0.00246 0.00256 -0.00003 -0.00026 0.00014 -0.00002 -0.00025 0.00014 0.00003 -0.00019 0.00020 0.00006 0.00023 -0.00004 0.00013 -0.00002 -0.00006 0.00007 0.00004 0.00000 0.00011 -0.00017 -0.00006 -0.00006 -0.00004 -0.00003 -0.00001 -0.00009 0.00001 -0.00020 -0.00010 0.00014 0.00002 0.00011 -0.00001 -0.00006 0.00009 0.00012 0.00004 -0.00002 -0.00007 -0.00009 -0.00003 -0.00021 0.00002 -0.00002 0.00004 0.00002 -0.00001 -0.00004 0.00002 -0.00004 -0.00002 -0.00004 -0.00001 -0.00003 -0.00003 0.00000 0.00008 -0.00017 0.00003 0.00005 0.00001 0.00000 -0.00007 -0.00002 0.00004 -0.00005 0.00001 0.00002 0.00002 -0.00004 0.00000 0.00000 -0.00001 0.00010 -0.00006 -0.00011 0.00002 -0.00004 0.00010 -0.00009 -0.00001 0.00010 -0.00006 0.00006 0.00000 -0.00001 -0.00011 0.00012 -0.00007 0.00003 -0.00010 0.00007 0.00005 0.00001 0.00010 0.00014 0.00016 -0.00043 -0.00020 -0.00007 -0.00014 -0.00011 0.00140 0.00127 0.00132 0.00118 0.00139 0.00125 0.00048 0.00044 0.00037 0.00055 0.00051 0.00045 0.00045 0.00041 0.00035 -0.00007 -0.00013 0.00006 0.00001 0.00008 0.00007 -0.00006 -0.00007 0.00000 -0.00007 0.00005 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00015 -0.00008 0.00021 -0.00001 -0.00016 0.00008 -0.00017 0.00007 -0.00052 0.00032 0.00078 0.00017 0.00006 -0.00001 0.00001 -0.00030 -0.00015 0.00005 -0.00003 0.00007 -0.00002 0.00000 -0.00008 0.00002 -0.00006 0.00001 0.00003 0.00001 0.00000 0.00000 -0.00002 -0.00009 -0.00018 0.00003 -0.00014 0.00013 0.00022 -0.00003 -0.00021 0.00004 0.00000 -0.00004 0.00003 -0.00001 -0.00002 0.00001 0.00015 -0.00017 0.00007 -0.00015 0.00038 -0.00018 -0.00009 -0.00006 -0.00001 0.00000 0.00001 0.00000 -0.00003 0.00003 0.00000 -0.00001 0.00001 -0.00005 0.00000 -0.00009 -0.00001 0.00008 0.00008 -0.00097 -0.00077 -0.00104 -0.00057 -0.00045 0.00016 0.00022 0.00018 0.00369 0.00365 0.00371 0.00367 0.00386 0.00381 0.00044 0.00018 0.00051 0.00052 0.00026 0.00059 0.00048 0.00022 0.00055 -0.00002 0.00010 0.00002 0.00014 0.00006 0.00001 0.00002 -0.00003 0.00000 0.00004 -0.00012 -0.00007 -0.00008 -0.00004 -0.00004 0.00000 0.00005 -0.00007 0.00001 -0.00011 -0.00003 0.00010 -0.00006 0.00007 2.66724 2.70557 2.64906 2.75597 1.87507 2.64711 2.77017 2.86645 2.93068 2.09844 2.67921 2.66867 2.65588 2.07198 2.66648 2.06679 2.67998 2.06698 2.68017 2.06702 2.09229 2.09237 2.07802 1.91707 2.05267 1.90210 1.90206 1.95061 1.95794 1.92225 1.82869 2.09904 2.10230 2.08179 2.10533 2.09744 2.08041 2.10744 2.07861 2.09695 1.85483 1.87774 1.95015 1.85661 1.91710 1.99959 2.08985 2.12132 2.07200 2.08544 2.08311 2.11463 2.01175 2.17495 2.09647 1.94214 1.94201 1.83396 1.91384 1.91530 1.91511 -3.14056 -0.99871 1.01404 3.13983 0.00451 1.07038 -1.06958 -3.14105 -2.59807 0.55594 1.57719 -1.55199 -0.45240 2.70161 3.00518 0.95122 -1.13688 -1.17006 3.05918 0.97107 0.91517 -1.13879 3.05629 -3.12170 0.01458 0.00763 -3.13928 3.12842 -0.03388 -0.00088 3.12000 -0.00664 3.14038 3.14021 0.00404 -0.00672 3.13437 -3.12738 0.01370 -3.13670 -0.00108 -0.00038 3.13524 -3.14045 0.00770 0.00166 -3.13337 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000203 0.000025 0.009511 0.002383 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.185769e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 4 4 5 5 6 6 6 7 7 8 8 9 9 11 11 12 12 14 14 14 10 10 10 6 20 13 14 7 10 15 8 9 11 16 12 17 13 18 13 19 21 22 23 1.4117 1.4316 1.4014 1.4583 0.9922 1.4008 1.4659 1.517 1.5509 1.1104 1.4178 1.4122 1.4054 1.0964 1.4111 1.0937 1.4182 1.0938 1.4183 1.0938 1.1072 1.1072 1.0997 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 13 4 4 4 7 7 10 6 6 8 7 7 11 7 7 12 1 1 1 2 2 3 8 8 13 9 9 13 5 5 11 5 5 5 21 21 22 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 20 14 7 10 15 10 15 15 8 9 9 11 16 16 12 17 17 2 3 6 3 6 6 13 18 18 13 19 19 11 12 12 21 22 23 22 23 23 109.8455 117.6195 108.9805 108.9882 111.7547 112.169 110.1381 104.7883 120.2638 120.4526 119.2798 120.6249 120.175 119.1994 120.747 119.0866 120.1559 106.2699 107.595 111.7138 106.3862 109.847 114.5715 119.7403 121.5429 118.7161 119.4874 119.3551 121.1575 115.2648 124.6161 120.1181 111.2792 111.2694 105.0834 109.656 109.7342 109.7232 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 20 14 14 13 13 13 4 4 10 10 15 15 4 4 4 7 7 7 15 15 15 6 6 9 9 6 6 8 8 7 7 16 16 7 7 17 17 8 8 18 18 9 9 19 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 6 6 6 13 13 14 14 14 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 7 10 15 11 12 21 22 23 8 9 8 9 8 9 1 2 3 1 2 3 1 2 3 11 16 11 16 12 17 12 17 13 18 13 18 13 19 13 19 5 12 5 12 5 11 5 -179.8852 -57.1777 58.1599 179.9318 0.2842 61.3191 -61.2948 -179.9788 -149.0699 31.6435 90.1534 -89.1332 -26.1413 154.572 172.1584 54.4907 -65.1677 -67.0693 175.263 55.6045 52.4075 -65.2602 175.0814 -178.8592 0.8297 0.4358 -179.8754 179.2422 -1.942 -0.0514 178.7644 -0.3808 179.9277 179.9274 0.2359 -0.3805 179.5884 -179.1837 0.7852 -179.7228 -0.0581 -0.0226 179.6421 -179.9329 0.4355 0.0988 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 197.0903095999999 AuxInfo=1/0/N:14,8,9,11,12,7,13,6,10,1,2,3,4,5/E:(2,3)(4,5)(10,11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:23FFFOOCC3C3C3CC3C3C3CHHHHHHHHH/rB:;;;;s4;s6;s7;s7;s1s2s3s6;s8;s9;s5s11s12;s5;s6;s8;s9;s11;s12;s4;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.113618 0.000000 2.118500 2.114564 0.000000 3.625145 2.868679 2.843786 0.000000 6.322222 7.703271 6.376214 6.244816 0.000000 2.442951 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13095 0.86129 1.02901 0.88886 1.41408 1.16090 1.37411 0.48989 0.31825 0.46739 1.13094 0.86130 1.02755 0.89263 1.12417 1.41171 1.41400 0.29817 0.49702 0.49302 1.13095 0.86128 1.03036 0.88623 1.41421 1.32979 1.20501 0.48753 0.42762 0.34604 1.13231 0.85947 0.94260 0.91879 1.12478 1.04450 1.28865 0.34429 0.31792 0.47469 1.13228 0.85938 0.94390 0.89061 1.01627 1.16257 1.27273 0.19625 0.34292 0.43944 1.17436 0.81401 0.73943 0.66419 0.92751 0.76906 0.88804 0.14301 0.05920 0.18218 1.17427 0.81403 0.74857 0.38253 0.86930 0.92344 0.84031 -0.14862 -0.17255 0.15179 1.17437 0.81403 0.75286 0.53417 0.92622 0.91858 0.78281 0.09871 0.13362 0.24590 1.17437 0.81397 0.75231 0.56249 0.92071 0.93632 0.76392 0.04002 0.17028 0.19142 1.17470 0.81382 0.83407 0.20274 0.77572 0.72143 0.86164 0.08069 0.10058 0.07354 1.17432 0.81408 0.75036 0.53415 0.92432 0.91629 0.80144 0.07293 0.15284 0.22049 1.17427 0.81410 0.74533 0.51614 0.92455 0.91146 0.82580 0.05447 0.12340 0.27339 1.17445 0.81400 0.78061 0.29565 0.77282 0.95517 0.81799 -0.03465 -0.06489 0.15685 1.17432 0.81428 0.75164 0.68173 0.87641 0.83666 0.93915 0.17271 0.12640 0.16719 0.50893 0.24171 0.51847 0.24288 0.51091 0.21691 0.51371 0.22740 0.51875 0.23252 0.48597 0.14618 0.51664 0.25756 0.51688 0.25879 0.51391 0.24057 -1.6903 1.1420 1.8244 2.7368 -70.7310 -77.5485 -79.6990 -4.1401 12.5797 -3.4537 5.2619 -1.5557 -3.7062 -4.1401 12.5797 -3.4537 -40.6994 -8.6492 3.1238 0.1979 37.4876 9.3995 15.4467 -2.2651 4.1494 8.4810 -2960.1304 -481.5214 -330.1226 -21.4807 128.2662 43.9519 -11.8856 2.5591 8.3161 -595.4031 -553.2953 -137.5206 8.0176 2.7563 15.4619 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 197.0903095999999 AuxInfo=1/0/N:14,8,9,11,12,7,13,6,10,1,2,3,4,5/E:(2,3)(4,5)(10,11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:23FFFOOCC3C3C3CC3C3C3CHHHHHHHHH/rB:;;;;s4;s6;s7;s7;s1s2s3s6;s8;s9;s5s11s12;s5;s6;s8;s9;s11;s12;s4;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.274792 0.000000 2.270016 2.268315 0.000000 3.700786 2.804468 2.975276 0.000000 6.483257 7.870524 6.385888 6.400105 0.000000 2.453241 2.441786 2.485343 1.458308 5.745322 0.000000 3.042619 3.790277 2.982972 2.422209 4.228891 1.517022 0.000000 3.306491 4.658333 3.983009 3.690546 3.680709 2.545476 1.417792 0.000000 4.090041 4.592333 3.258671 2.802397 3.758954 2.543048 1.412164 2.441874 0.000000 1.411714 1.431557 1.401412 2.450276 6.478547 1.550928 2.546044 3.392077 3.381256 0.000000 4.466196 5.962991 4.942975 4.824663 2.381044 3.840353 2.452660 1.405440 2.824503 4.620680 0.000000 5.085184 5.918523 4.385385 4.184206 2.496182 3.844049 2.454154 2.827085 1.411083 4.620347 2.457928 0.000000 5.236949 6.499959 5.110710 5.023040 1.400798 4.348173 2.831254 2.442161 2.443940 5.126888 1.418216 1.418269 0.000000 7.503593 8.698254 7.013398 7.048538 1.465903 6.624711 5.135654 4.893275 4.299243 7.329073 3.725131 2.889080 2.452559 0.000000 2.590104 2.672078 3.368398 2.135429 6.201034 1.110420 2.166635 2.669571 3.420477 2.125460 4.058967 4.595239 4.846525 7.229251 0.000000 3.080183 4.572242 4.349442 4.058056 4.544002 2.757432 2.185194 1.096446 3.438609 3.470431 2.163562 3.923509 3.432162 5.852772 2.457515 0.000000 4.444918 4.440542 3.095321 2.466816 4.663498 2.735707 2.166099 3.429461 1.093687 3.442902 3.918045 2.176662 3.438224 4.964067 3.746840 4.338306 0.000000 5.066016 6.757972 5.846920 5.801267 2.560152 4.729945 3.452746 2.186329 3.918067 5.444299 1.093792 3.439483 2.167569 4.023123 4.773058 2.512671 5.011634 0.000000 5.989722 6.659139 4.974477 4.813186 2.788402 4.710307 3.438154 3.920784 2.168148 5.418393 3.456165 1.093816 2.193903 2.586477 5.543163 5.017222 2.496758 4.349847 0.000000 3.886961 2.419648 3.246966 0.992217 7.370825 2.023264 3.293040 4.477585 3.770563 2.612849 5.700418 5.164393 5.985467 8.035947 2.405968 4.674343 3.365027 6.634878 5.775652 0.000000 7.327180 8.489188 6.610345 7.017416 2.133727 6.617363 5.189057 5.125620 4.225081 7.124802 4.095424 2.877534 2.776998 1.107193 7.345548 6.125511 4.762125 4.521599 2.386125 7.981786 0.000000 7.837881 8.786421 7.201496 6.835962 2.133642 6.621176 5.187242 5.122624 4.223033 7.485932 4.094498 2.873448 2.776700 1.107239 7.237275 6.122286 4.753429 4.520265 2.376264 7.824205 1.810135 0.000000 8.384528 9.701078 8.019179 8.102910 2.048672 7.620577 6.113706 5.713371 5.364974 8.312594 4.429374 3.960956 3.327245 1.099651 8.163749 6.592608 6.060017 4.486097 3.680328 9.090828 1.804805 1.804721 0.000000 1.6119772 0.3198456 0.3069027 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= 155 155 155 155 155 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 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= 5253 NPrTT= 27349 LenC2= 4742 LenP2D= 16299. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 6.98D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 154 154 155 155 155 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -797.166211646343 -797.206104757348 -0.039893111006 -797.391000935639 -0.184896178291 -797.401365188480 -0.010364252841 -797.403806602623 -0.002441414143 -797.404421241894 -0.000614639271 -797.404447834112 -0.000026592217 -797.404451790214 -0.000003956102 -797.404435609357 0.000016180856 -797.404435522986 0.000000086372 -797.404435787817 -0.000000264831 -797.404435837986 -0.000000050169 -797.404435843536 -0.000000005550 -797.404435843679 -0.000000000143 -797.404435843705 -0.000000000026 -797.404435843736 -0.000000000031 -797.404435844 16 7.948331580217e+02 -3.737826594199e+03 1.215187477349e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000785. IVT= 95384 IEndB= 95384 NGot= 939524096 MDV= 860533072 LenX= 860533072 LenY= 860507667 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.65025326e-01 4.49294584e-01 7.17790714e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 9 9 9 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.022532100 -0.068329780 -0.009626804 0.068436124 0.010685733 0.029656108 -0.024096060 0.049435117 -0.044326595 0.005222961 0.021545187 0.006302888 -0.011284268 -0.005708813 -0.000534272 0.002716765 -0.005256333 -0.002942668 0.003389272 -0.005380613 0.003480375 0.006711917 -0.003796783 0.002279091 0.008252367 0.008551121 -0.002165942 -0.020950599 0.002325224 0.030261224 -0.000818306 0.000967570 -0.000863813 -0.002325300 0.002696671 -0.001582653 0.000538523 -0.013290304 0.003858191 -0.007263849 -0.011413113 0.001841088 -0.001308105 -0.004292868 -0.009724327 0.002299994 -0.002736075 0.001363699 0.000001212 -0.001116277 0.001056456 -0.003090511 -0.002106067 0.000211682 -0.003309531 0.004660232 -0.002048727 0.005265855 0.001929675 0.000951735 0.000308798 0.005591074 -0.007058208 -0.001822871 0.008596325 0.002482418 -0.004342288 0.006443094 -0.002870945 0.068436124 0.016654183 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -797.427114085594 -797.427132009423 -0.000017923830 -797.427131911215 0.000000098208 -797.427132129581 -0.000000218365 -797.427132141178 -0.000000011597 -797.427132143048 -0.000000001870 -797.427132143152 -0.000000000104 -797.427132143159 -0.000000000007 -797.427132143 8 7.938428915540e+02 -3.703776863354e+03 1.198741108439e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000785. IVT= 95384 IEndB= 95384 NGot= 939524096 MDV= 860533072 LenX= 860533072 LenY= 860507667 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.312788 -24.312186 -24.311644 -18.799591 -18.792303 -10.153987 -10.001644 -9.973263 -9.956343 -9.924198 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1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13103 0.86124 1.03210 0.90709 1.40766 1.10853 1.39313 0.49566 0.33439 0.48558 1.13103 0.86125 1.02986 0.91261 1.11004 1.39776 1.39964 0.34173 0.50259 0.49902 1.13103 0.86123 1.03313 0.90546 1.39868 1.31761 1.19432 0.48796 0.44684 0.36582 1.13236 0.85942 0.94598 0.92888 1.07402 1.04209 1.31906 0.30142 0.33385 0.50888 1.13233 0.85936 0.94573 0.90119 1.00743 1.14920 1.27233 0.21227 0.34034 0.44354 1.17438 0.81400 0.74003 0.66127 0.91861 0.78311 0.87234 0.12687 0.08858 0.15338 1.17430 0.81405 0.74867 0.39498 0.86079 0.91895 0.83574 -0.15189 -0.18861 0.15935 1.17440 0.81406 0.75271 0.54864 0.91598 0.91480 0.78004 0.10179 0.12929 0.24688 1.17439 0.81398 0.75283 0.57152 0.91348 0.93438 0.76005 0.05322 0.16627 0.19581 1.17497 0.81375 0.83112 0.27464 0.74531 0.68966 0.82439 0.07930 0.09705 0.07265 1.17434 0.81411 0.74997 0.54171 0.91441 0.91525 0.79888 0.06881 0.14639 0.22223 1.17431 0.81412 0.74598 0.53062 0.91622 0.90547 0.81689 0.05309 0.11540 0.27263 1.17449 0.81403 0.77848 0.31977 0.76282 0.94731 0.81271 -0.02915 -0.06698 0.15990 1.17435 0.81432 0.74850 0.68839 0.88438 0.81820 0.93248 0.18133 0.12476 0.17156 0.51128 0.23518 0.51523 0.24902 0.51145 0.22104 0.51111 0.23516 0.51520 0.24180 0.48171 0.15359 0.51149 0.26437 0.51160 0.26537 0.51283 0.24013 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 F F F O O C C C C C C C C C H H H H H H H H H -0.156410 -0.185533 -0.142090 -0.445957 -0.263720 -0.332563 0.433664 -0.378588 -0.335924 0.397151 -0.346091 -0.344734 0.326617 -0.538276 0.253538 0.235757 0.267513 0.253733 0.243001 0.364705 0.224135 0.223034 0.247038 0.00000 -6.82870327e-01 4.30282333e-01 4.31094406e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7357 1.0937 1.0957 2.3258 -70.5616 -77.4698 -81.8544 -4.8612 10.9255 -4.5609 6.0670 -0.8412 -5.2258 -4.8612 10.9255 -4.5609 -42.0731 -8.2302 -5.1513 -0.1832 41.9648 2.9399 11.0413 -5.1584 1.6080 7.3366 -3031.5372 -493.7305 -348.6613 -47.1479 118.5952 38.0333 -13.0344 -24.1025 3.5512 -610.6938 -580.1582 -144.7457 0.6826 -5.5720 5.0967 0 -797.4271321 8.013E-9 4.474E-5 4.5106833,-0.6253919,-3.8852914,-3.6141586,8.1228664,-3.3909478 C01 [X(C9H9F3O2)] -0.6828703 0.4302823 0.4310944 @ 0.000002424 0.000039018 -0.000005940 0.000085208 0.000010621 0.000010458 -0.000031244 0.000086604 -0.000181971 0.000001930 0.000025225 -0.000020881 -0.000024588 -0.000005778 -0.000007385 -0.000037301 -0.000015039 -0.000049766 0.000038871 -0.000033884 0.000032938 0.000006535 0.000020370 0.000005796 -0.000023304 -0.000001777 -0.000021791 -0.000085178 -0.000130686 0.000216900 -0.000027296 0.000021206 -0.000004424 0.000017968 0.000013480 0.000001784 0.000035988 -0.000006152 0.000007163 0.000008926 0.000007844 0.000007507 0.000012446 -0.000027669 -0.000009826 -0.000007632 0.000000314 0.000003428 -0.000003260 0.000005566 -0.000006045 0.000003302 0.000000500 0.000006243 0.000006018 -0.000000413 -0.000000836 0.000006664 -0.000010184 0.000011614 0.000004151 0.000000379 0.000003926 0.000004037 0.000003148 -0.000004286 0.000005334 -0.000002692 0.000005395 197.0903095999999 AuxInfo=1/0/N:14,8,9,11,12,7,13,6,10,1,2,3,4,5/E:(2,3)(4,5)(10,11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:23FFFOOCC3C3C3CC3C3C3CHHHHHHHHH/rB:;;;;s4;s6;s7;s7;s1s2s3s6;s8;s9;s5s11s12;s5;s6;s8;s9;s11;s12;s4;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000244560 EM64L-G09RevD.01 24-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H9F3O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 197.0903095999999 0 1 AuxInfo=1/0/N:14,8,9,11,12,7,13,6,10,1,2,3,4,5/E:(2,3)(4,5)(10,11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:23FFFOOCC3C3C3CC3C3C3CHHHHHHHHH/rB:;;;;s4;s6;s7;s7;s1s2s3s6;s8;s9;s5s11s12;s5;s6;s8;s9;s11;s12;s4;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28324.inp" -scrdir="/scratch/" chk=000244560-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 000244560 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 19 19 19 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 0 0 0 0 0 0 0 0 0 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| 0.000215 0.000047 0.029532 0.008934 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.843265e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 913.7657915796 158 372 158 53 53 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 0 197.0903095999999 AuxInfo=1/0/N:14,8,9,11,12,7,13,6,10,1,2,3,4,5/E:(2,3)(4,5)(10,11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:23FFFOOCC3C3C3CC3C3C3CHHHHHHHHH/rB:;;;;s4;s6;s7;s7;s1s2s3s6;s8;s9;s5s11s12;s5;s6;s8;s9;s11;s12;s4;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.274792 0.000000 2.270017 2.268315 0.000000 3.700785 2.804468 2.975275 0.000000 6.483256 7.870523 6.385888 6.400105 0.000000 2.453241 2.441786 2.485343 1.458308 5.745321 0.000000 3.042618 3.790277 2.982972 2.422208 4.228891 1.517022 0.000000 3.306491 4.658333 3.983009 3.690545 3.680708 2.545475 1.417792 0.000000 4.090040 4.592333 3.258671 2.802397 3.758953 2.543048 1.412164 2.441873 0.000000 1.411713 1.431556 1.401413 2.450276 6.478547 1.550928 2.546044 3.392077 3.381257 0.000000 4.466197 5.962992 4.942975 4.824663 2.381043 3.840353 2.452661 1.405441 2.824502 4.620680 0.000000 5.085184 5.918524 4.385385 4.184207 2.496181 3.844049 2.454154 2.827084 1.411083 4.620347 2.457928 0.000000 5.236949 6.499959 5.110710 5.023039 1.400798 4.348173 2.831254 2.442160 2.443940 5.126888 1.418215 1.418268 0.000000 7.503592 8.698254 7.013398 7.048538 1.465903 6.624711 5.135654 4.893274 4.299243 7.329073 3.725130 2.889079 2.452559 0.000000 2.590104 2.672078 3.368398 2.135428 6.201034 1.110420 2.166635 2.669571 3.420476 2.125459 4.058968 4.595240 4.846525 7.229251 0.000000 3.080183 4.572242 4.349442 4.058055 4.544002 2.757431 2.185194 1.096446 3.438608 3.470431 2.163562 3.923509 3.432162 5.852771 2.457515 0.000000 4.444917 4.440542 3.095321 2.466816 4.663497 2.735708 2.166099 3.429460 1.093688 3.442902 3.918045 2.176662 3.438223 4.964066 3.746841 4.338305 0.000000 5.066017 6.757973 5.846920 5.801267 2.560153 4.729945 3.452746 2.186329 3.918067 5.444299 1.093792 3.439483 2.167570 4.023123 4.773059 2.512671 5.011634 0.000000 5.989721 6.659139 4.974476 4.813185 2.788401 4.710307 3.438154 3.920784 2.168148 5.418393 3.456165 1.093816 2.193903 2.586478 5.543163 5.017222 2.496757 4.349848 0.000000 3.886961 2.419648 3.246965 0.992216 7.370824 2.023264 3.293039 4.477585 3.770562 2.612849 5.700418 5.164393 5.985466 8.035947 2.405967 4.674343 3.365027 6.634878 5.775651 0.000000 7.327180 8.489188 6.610345 7.017416 2.133727 6.617363 5.189057 5.125620 4.225081 7.124803 4.095423 2.877533 2.776998 1.107193 7.345548 6.125511 4.762124 4.521599 2.386125 7.981786 0.000000 7.837881 8.786421 7.201496 6.835963 2.133642 6.621176 5.187243 5.122624 4.223033 7.485932 4.094498 2.873448 2.776700 1.107239 7.237275 6.122286 4.753429 4.520265 2.376265 7.824205 1.810136 0.000000 8.384527 9.701078 8.019178 8.102910 2.048672 7.620577 6.113706 5.713370 5.364974 8.312594 4.429373 3.960956 3.327245 1.099651 8.163749 6.592607 6.060017 4.486096 3.680329 9.090827 1.804805 1.804721 0.000000 C9H9F3O2 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 0 197.0903095999999 AuxInfo=1/0/N:14,8,9,11,12,7,13,6,10,1,2,3,4,5/E:(2,3)(4,5)(10,11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:23FFFOOCC3C3C3CC3C3C3CHHHHHHHHH/rB:;;;;s4;s6;s7;s7;s1s2s3s6;s8;s9;s5s11s12;s5;s6;s8;s9;s11;s12;s4;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.6119777 0.3198456 0.3069027 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= 5253 NPrTT= 27349 LenC2= 4742 LenP2D= 16299. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 6.98D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 155 155 155 155 155 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -797.185205123381 -797.194466095554 -0.009260972173 -797.411458346633 -0.216992251079 -797.424151471050 -0.012693124418 -797.426455392974 -0.002303921924 -797.427109075523 -0.000653682548 -797.427134129634 -0.000025054112 -797.427137624285 -0.000003494651 -797.427123204985 0.000014419300 -797.427123307650 -0.000000102665 -797.427123346767 -0.000000039117 -797.427123431922 -0.000000085155 -797.427123437441 -0.000000005519 -797.427123437533 -0.000000000091 -797.427123437570 -0.000000000037 -797.427123437568 0.000000000002 -797.427123438 16 7.938429556110e+02 -3.703777093418e+03 1.198741222790e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001045. IVT= 95644 IEndB= 95644 NGot= 939524096 MDV= 860532812 LenX= 860532812 LenY= 860507407 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= 12561 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= 939523704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80912384. 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= 12561 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= 7.73D-15 1.39D-09 XBig12= 2.62D+02 1.05D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 7.73D-15 1.39D-09 XBig12= 8.95D+01 2.12D+00. 69 vectors produced by pass 2 Test12= 7.73D-15 1.39D-09 XBig12= 4.25D-01 8.02D-02. 69 vectors produced by pass 3 Test12= 7.73D-15 1.39D-09 XBig12= 3.54D-04 2.32D-03. 53 vectors produced by pass 4 Test12= 7.73D-15 1.39D-09 XBig12= 4.12D-08 2.34D-05. 8 vectors produced by pass 5 Test12= 7.73D-15 1.39D-09 XBig12= 3.96D-12 2.72D-07. 2 vectors produced by pass 6 Test12= 7.73D-15 1.39D-09 XBig12= 1.56D-15 6.17D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 339 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 105.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 151.514 -2.643 98.774 -15.322 -9.863 66.024 255.187 -12.252 201.298 -32.159 -28.764 105.846 (Enter /mnt/data/applications/G09/g09/l716.exe) PT904S 2018-01-24T09:25:53.000+01:00 -24.31279 -24.31218 -24.31164 -18.79959 -18.79230 -10.15399 -10.00164 -9.97326 -9.95634 -9.92420 -9.91900 -9.91491 -9.91401 -9.91090 -1.19722 -1.12268 -1.11854 -0.97543 -0.96572 -0.79016 -0.73393 -0.69039 -0.68074 -0.64211 -0.60096 -0.56601 -0.54285 -0.52757 -0.52302 -0.51482 -0.48673 -0.46952 -0.44053 -0.42330 -0.41857 -0.40802 -0.39776 -0.39679 -0.38596 -0.37610 -0.37348 -0.37039 -0.36301 -0.35217 -0.34423 -0.34183 -0.32454 -0.30859 -0.28561 -0.28430 -0.25551 -0.23563 -0.20139 -0.04697 -0.04380 0.00435 0.03135 0.03576 0.03959 0.05879 0.08482 0.08767 0.09402 0.11466 0.13472 0.14186 0.15091 0.15665 0.15813 0.16355 0.17590 0.18453 0.19636 0.21104 0.22580 0.24337 0.24900 0.26969 0.27748 0.28833 0.29187 0.29583 0.31714 0.32220 0.33542 0.33997 0.34695 0.36459 0.38142 0.38565 0.39767 0.41047 0.41577 0.42027 0.42275 0.43360 0.44403 0.47509 0.49401 0.51482 0.53861 0.58191 0.61335 0.62495 0.64076 0.65317 0.70558 0.71871 0.73593 0.75474 0.76797 0.77616 0.78268 0.78811 0.85574 0.86327 0.87122 0.90924 0.91600 0.93047 0.95235 0.96362 0.97899 0.99823 1.02543 1.04066 1.04331 1.05478 1.07817 1.09621 1.10770 1.13114 1.15774 1.17749 1.19383 1.25863 1.29467 1.37469 1.47077 1.69625 1.77734 1.83188 1.86839 2.09609 22.22453 22.34049 22.50618 22.51818 22.56727 22.57450 22.64066 22.71222 22.77640 41.49226 41.55179 52.91430 52.92605 53.02200 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 F F F O O C C C C C C C C C H H H H H H H H H -0.156407 -0.185533 -0.142088 -0.445955 -0.263748 -0.332498 0.433635 -0.378593 -0.335945 0.397106 -0.346123 -0.344765 0.326759 -0.538248 0.253535 0.235746 0.267521 0.253744 0.242975 0.364703 0.224117 0.223021 0.247040 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 F F F O O C C C C C C C C C -0.156407 -0.185533 -0.142088 -0.081252 -0.263748 -0.078963 0.433635 -0.142847 -0.068423 0.397106 -0.092380 -0.101790 0.326759 0.155931 0.00000 -6.84213366e-01 -4.30188779e-01 -4.29246805e-01 1.51513734e+02 -2.64336489e+00 9.87739358e+01 -1.53220718e+01 -9.86319526e+00 6.60238255e+01 -6.3492 0.0010 0.0012 0.0013 1.2436 7.9717 30.2811 52.5934 56.6631 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 29.9247 52.5859 56.6589 102.7617 160.3630 162.7803 215.9720 236.0314 256.3301 279.2737 303.3148 346.9493 356.5270 404.9203 413.0243 448.5736 477.0583 495.3744 545.7686 547.0943 618.8581 630.8463 718.2680 746.6576 778.8966 819.1682 831.1897 838.4525 947.4690 963.2197 985.2704 996.9608 1002.0350 1009.5812 1034.1894 1112.4609 1117.1810 1156.9402 1161.8756 1173.6165 1187.8881 1224.0021 1235.7151 1307.8891 1316.2389 1365.5831 1394.1544 1421.6885 1437.1343 1468.0712 1472.6567 1506.3238 1589.4817 1626.4335 2962.8227 2976.3772 3052.0199 3128.2335 3130.5777 3155.9222 3171.5780 3177.4063 3549.7746 4.5990 6.7547 9.7655 4.2013 4.6767 4.4939 5.1451 1.4126 4.3993 6.0047 3.8151 5.7505 1.2843 6.9993 2.9400 13.2097 4.5595 5.1019 4.6005 4.3786 9.3136 7.5109 3.9624 5.0218 4.2968 1.2579 4.4204 1.8711 1.3947 1.3701 8.3346 6.5161 3.5270 4.0003 9.6422 1.2601 1.3488 1.3424 2.4999 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