Gaussian 09 GINC-KIMIK2077 CBGUSER 000275851 EM64L-G09RevD.01 19-Mar-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 168.10519999999997 0 1 AuxInfo=1/0/N:10,11,6,7,4,5,8,9,12,13,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,7.3,8.3,9.3,10.3,11.1,12.1/rA:21OO1O1CCCCC3C3C3C3C3C3HHHHHHHH/rB:;;;;s4;s5s6;s4;s5s8;s4;s5s10;s1s2s8;s1s3s9;s4;s5;s6;s6;s7;s7;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16419.inp" -scrdir="/scratch/" chk=000275851.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000275851 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 3 4 4 4 4 5 5 5 5 6 6 6 7 7 8 8 9 10 10 11 12 13 12 13 6 8 10 14 7 9 11 15 7 16 17 18 19 9 12 13 11 20 21 1.4403 1.4403 1.1888 1.1888 1.5693 1.5011 1.5314 1.1044 1.5693 1.5011 1.5314 1.1044 1.5488 1.1033 1.1039 1.1039 1.1033 1.3571 1.4888 1.4888 1.3424 1.0784 1.0784 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 12 6 6 6 8 8 10 7 7 7 9 9 11 4 4 4 7 7 16 5 5 5 6 6 18 4 4 9 5 5 8 4 4 11 5 5 10 1 1 2 1 1 3 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 8 10 14 10 14 14 9 11 15 11 15 15 7 16 17 16 17 17 6 18 19 18 19 19 9 12 12 8 13 13 11 20 20 10 21 21 2 8 8 3 9 9 110.5122 105.0445 105.1559 112.3209 105.4669 114.2421 113.7563 105.044 105.1562 112.3206 105.4669 114.2422 113.7566 110.2021 109.6611 108.9986 110.7335 110.5772 106.5885 110.2022 108.9989 109.6609 110.5774 110.7331 106.5884 115.1398 135.032 109.826 115.1402 135.0321 109.8255 114.9125 118.4654 126.6157 114.9122 118.4653 126.616 119.0773 104.9178 136.0046 119.0793 104.9185 136.002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 13 13 12 12 8 8 8 10 10 10 14 14 14 6 6 10 10 14 14 6 6 8 8 14 14 9 9 9 11 11 11 15 15 15 7 7 11 11 15 15 7 7 9 9 15 15 4 4 4 16 16 16 17 17 17 4 4 12 12 4 4 9 9 5 5 8 8 4 4 20 20 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 13 13 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 9 9 9 9 12 12 12 12 13 13 13 13 11 11 11 11 2 8 3 9 7 16 17 7 16 17 7 16 17 9 12 9 12 9 12 11 20 11 20 11 20 6 18 19 6 18 19 6 18 19 8 13 8 13 8 13 10 21 10 21 10 21 5 18 19 5 18 19 5 18 19 5 13 5 13 1 2 1 2 1 3 1 3 5 21 5 21 -179.8792 -0.0496 179.8898 0.0472 55.4142 -66.73 176.9329 -55.6185 -177.7627 65.9002 -179.8388 58.0169 -58.3201 -58.5899 120.8028 52.2202 -128.3871 177.8825 -2.7248 58.6499 -120.4854 -52.0809 128.7839 -178.0429 2.8218 -55.413 -176.9322 66.7308 55.6198 -65.8994 177.7636 179.8404 58.3212 -58.0158 58.5925 -120.7974 -52.2177 128.3924 -177.8805 2.7296 -58.647 120.4851 52.0834 -128.7845 178.0459 -2.822 -0.0012 120.5746 -121.5095 121.5074 -117.9169 -0.0009 -120.5764 -0.0007 117.9153 -0.0022 179.5395 -179.546 -0.0043 -179.3828 0.4028 0.0328 179.8184 179.387 -0.4149 -0.0259 -179.8279 -0.0022 -179.0516 179.0507 0.0013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 4465 NPrTT= 23302 LenC2= 4273 LenP2D= 15500. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 5.41D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00394 0.00930 0.00982 0.01020 0.01059 0.01240 0.01532 0.01620 0.01834 0.01984 0.03507 0.04481 0.04768 0.04815 0.04854 0.05028 0.05193 0.05322 0.07669 0.07743 0.07819 0.08053 0.09034 0.09363 0.11713 0.12364 0.14994 0.15953 0.16883 0.19886 0.21804 0.24163 0.24706 0.24980 0.25000 0.25343 0.26853 0.27780 0.28513 0.29721 0.30680 0.32063 0.32544 0.33200 0.33223 0.33250 0.33257 0.33315 0.33318 0.36021 0.36191 0.37272 0.38825 0.46037 0.52393 0.94522 1.10650 RFO step: Lambda=-5.33372238D-06. 1 2 3 0.00163664 0.00000257 0.00000000 0.00000375 0.00000333 0.00000333 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 2.77093 2.77090 2.33816 2.33816 3.01936 2.84106 2.90834 2.07787 3.01937 2.84106 2.90834 2.07787 2.95445 2.08628 2.08448 2.08448 2.08628 2.58281 2.80146 2.80147 2.56907 2.06665 2.06665 1.87839 1.82184 1.82637 1.95141 1.86898 1.99383 1.98640 1.82184 1.82638 1.95141 1.86898 1.99383 1.98640 1.91665 1.90325 1.88333 1.93819 1.93632 1.88482 1.91664 1.88333 1.90325 1.93631 1.93820 1.88482 2.01051 2.35753 1.91485 2.01051 2.35753 1.91485 2.00225 2.10276 2.17731 2.00225 2.10276 2.17731 2.12602 1.85831 2.29885 2.12602 1.85832 2.29884 -3.12998 0.00973 3.12988 -0.00972 0.97698 -1.15044 3.08960 -0.98414 -3.11156 1.12848 3.14107 1.01365 -1.02949 -1.03864 2.07342 0.89171 -2.27941 3.10799 -0.06313 1.04023 -2.05875 -0.88698 2.29722 -3.10765 0.07656 -0.97700 -3.08962 1.15042 0.98412 -1.12851 3.11154 -3.14110 1.02947 -1.01368 1.03862 -2.07345 -0.89173 2.27938 -3.10801 0.06310 -1.04023 2.05876 0.88698 -2.29721 3.10764 -0.07655 0.00002 2.08043 -2.10641 2.10645 -2.09632 0.00002 -2.08040 0.00002 2.09635 0.00002 3.11947 -3.11943 0.00002 -3.11933 0.02012 -0.00612 3.13333 3.11930 -0.02003 0.00608 -3.13324 0.00000 -3.09690 3.09690 0.00000 -0.00036 -0.00036 -0.00113 -0.00113 0.00024 0.00000 -0.00012 -0.00003 0.00024 0.00000 -0.00012 -0.00003 -0.00034 0.00001 0.00000 0.00000 0.00001 -0.00015 0.00004 0.00004 -0.00019 -0.00012 -0.00012 0.00021 -0.00005 0.00000 -0.00005 0.00005 0.00001 0.00003 -0.00005 0.00000 -0.00005 0.00005 0.00001 0.00003 -0.00001 -0.00002 -0.00004 0.00006 0.00004 -0.00003 -0.00001 -0.00004 -0.00002 0.00004 0.00006 -0.00003 -0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00002 0.00001 0.00004 -0.00005 0.00001 0.00004 -0.00005 -0.00027 -0.00009 0.00036 -0.00027 -0.00009 0.00036 0.00001 0.00005 0.00000 -0.00005 0.00005 0.00000 0.00007 0.00001 -0.00004 0.00003 0.00000 -0.00005 0.00002 -0.00005 -0.00008 -0.00005 -0.00007 0.00004 0.00002 0.00000 -0.00001 0.00003 0.00003 -0.00004 -0.00005 -0.00005 -0.00007 0.00000 -0.00001 -0.00003 0.00004 0.00000 -0.00002 0.00005 0.00005 0.00008 0.00005 0.00008 -0.00004 -0.00002 0.00000 0.00001 -0.00003 -0.00003 0.00004 0.00005 0.00000 -0.00003 0.00000 0.00000 -0.00003 0.00000 0.00003 0.00000 0.00003 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00004 -0.00003 0.00002 0.00001 -0.00004 0.00003 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00003 -0.00003 0.00007 0.00007 0.00019 -0.00011 -0.00016 0.00001 0.00019 -0.00011 -0.00016 0.00001 -0.00013 -0.00003 -0.00002 -0.00002 -0.00003 0.00013 -0.00021 -0.00021 -0.00001 -0.00006 -0.00006 0.00009 -0.00006 -0.00005 -0.00005 -0.00005 0.00005 0.00012 -0.00006 -0.00005 -0.00005 -0.00005 0.00005 0.00012 0.00004 -0.00003 -0.00002 -0.00001 0.00000 0.00003 0.00004 -0.00001 -0.00003 0.00000 -0.00001 0.00003 0.00003 -0.00006 0.00002 0.00003 -0.00006 0.00002 0.00007 0.00006 -0.00011 0.00007 0.00006 -0.00011 0.00001 -0.00005 0.00008 0.00001 -0.00005 0.00008 0.00001 -0.00028 -0.00001 0.00028 -0.00002 -0.00001 -0.00002 0.00007 0.00009 0.00008 -0.00002 -0.00001 -0.00002 0.00002 -0.00031 -0.00007 -0.00041 0.00009 -0.00024 -0.00005 -0.00040 0.00005 -0.00030 -0.00007 -0.00042 0.00002 0.00002 0.00001 -0.00007 -0.00008 -0.00009 0.00002 0.00002 0.00001 -0.00003 0.00031 0.00007 0.00040 -0.00009 0.00024 0.00005 0.00040 -0.00005 0.00030 0.00007 0.00042 0.00000 0.00000 0.00003 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00025 0.00025 0.00000 0.00050 0.00017 0.00018 -0.00015 -0.00050 -0.00017 -0.00018 0.00015 0.00000 -0.00037 0.00037 0.00000 -0.00104 -0.00103 -0.00123 -0.00123 0.00086 0.00007 -0.00046 -0.00008 0.00086 0.00007 -0.00046 -0.00008 -0.00118 0.00003 0.00001 0.00001 0.00003 -0.00027 0.00022 0.00022 -0.00049 -0.00036 -0.00036 0.00084 -0.00073 0.00008 -0.00096 0.00073 0.00021 0.00059 -0.00074 0.00008 -0.00096 0.00074 0.00021 0.00059 -0.00004 -0.00029 -0.00047 0.00064 0.00061 -0.00050 -0.00004 -0.00047 -0.00029 0.00061 0.00064 -0.00050 -0.00012 0.00007 -0.00003 -0.00012 0.00007 -0.00003 0.00001 0.00024 -0.00023 0.00001 0.00024 -0.00023 -0.00118 -0.00040 0.00158 -0.00118 -0.00040 0.00158 0.00175 0.00210 -0.00139 -0.00215 0.00061 0.00002 0.00104 0.00006 -0.00053 0.00048 -0.00017 -0.00076 0.00026 -0.00060 -0.00432 -0.00053 -0.00425 0.00098 -0.00274 -0.00001 -0.00068 0.00048 -0.00019 -0.00079 -0.00146 -0.00060 -0.00103 -0.00001 -0.00004 -0.00047 0.00055 0.00019 -0.00024 0.00078 0.00065 0.00443 0.00058 0.00436 -0.00094 0.00285 0.00003 0.00068 -0.00047 0.00018 0.00081 0.00146 -0.00002 -0.00024 -0.00004 0.00002 -0.00021 -0.00001 0.00021 -0.00001 0.00019 -0.00004 -0.00288 0.00275 -0.00009 0.00232 0.00271 -0.00126 -0.00087 -0.00224 -0.00310 0.00140 0.00054 -0.00002 -0.00071 0.00070 0.00001 -0.00107 -0.00106 -0.00116 -0.00116 0.00105 -0.00004 -0.00062 -0.00007 0.00105 -0.00004 -0.00062 -0.00007 -0.00131 0.00000 -0.00002 -0.00002 0.00000 -0.00014 0.00001 0.00001 -0.00050 -0.00042 -0.00042 0.00092 -0.00078 0.00003 -0.00100 0.00068 0.00026 0.00072 -0.00079 0.00003 -0.00101 0.00069 0.00026 0.00072 0.00000 -0.00032 -0.00049 0.00063 0.00061 -0.00047 0.00000 -0.00049 -0.00033 0.00061 0.00063 -0.00047 -0.00008 0.00001 -0.00001 -0.00008 0.00001 -0.00002 0.00008 0.00030 -0.00034 0.00008 0.00030 -0.00034 -0.00118 -0.00046 0.00164 -0.00118 -0.00046 0.00164 0.00175 0.00181 -0.00140 -0.00186 0.00059 0.00002 0.00102 0.00012 -0.00045 0.00056 -0.00019 -0.00076 0.00024 -0.00057 -0.00463 -0.00060 -0.00466 0.00107 -0.00299 -0.00006 -0.00108 0.00054 -0.00049 -0.00086 -0.00188 -0.00057 -0.00101 0.00000 -0.00011 -0.00054 0.00046 0.00021 -0.00023 0.00078 0.00062 0.00474 0.00065 0.00477 -0.00103 0.00309 0.00008 0.00108 -0.00052 0.00048 0.00088 0.00188 -0.00002 -0.00024 -0.00002 -0.00001 -0.00024 -0.00001 0.00021 -0.00001 0.00021 -0.00004 -0.00313 0.00300 -0.00008 0.00282 0.00288 -0.00108 -0.00102 -0.00274 -0.00327 0.00122 0.00069 -0.00002 -0.00108 0.00107 0.00001 2.76986 2.76984 2.33700 2.33700 3.02041 2.84102 2.90772 2.07780 3.02041 2.84102 2.90772 2.07780 2.95314 2.08628 2.08446 2.08446 2.08628 2.58267 2.80147 2.80147 2.56857 2.06623 2.06623 1.87931 1.82106 1.82641 1.95041 1.86967 1.99409 1.98711 1.82105 1.82641 1.95041 1.86967 1.99409 1.98711 1.91664 1.90292 1.88284 1.93882 1.93692 1.88434 1.91665 1.88284 1.90292 1.93692 1.93882 1.88434 2.01042 2.35754 1.91484 2.01042 2.35755 1.91483 2.00233 2.10306 2.17697 2.00233 2.10306 2.17698 2.12483 1.85786 2.30049 2.12484 1.85786 2.30048 -3.12823 0.01154 3.12849 -0.01158 0.97756 -1.15043 3.09062 -0.98402 -3.11201 1.12904 3.14088 1.01289 -1.02924 -1.03921 2.06879 0.89111 -2.28407 3.10906 -0.06612 1.04017 -2.05983 -0.88645 2.29673 -3.10851 0.07468 -0.97757 -3.09064 1.15041 0.98401 -1.12905 3.11200 -3.14089 1.02924 -1.01290 1.03925 -2.06871 -0.89108 2.28415 -3.10904 0.06619 -1.04015 2.05984 0.88646 -2.29674 3.10853 -0.07467 0.00000 2.08019 -2.10643 2.10644 -2.09656 0.00001 -2.08018 0.00000 2.09657 -0.00002 3.11634 -3.11642 -0.00006 -3.11651 0.02301 -0.00720 3.13232 3.11656 -0.02329 0.00729 -3.13255 -0.00001 -3.09798 3.09797 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001131 0.000166 0.006628 0.001637 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.032028e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 3 4 4 4 4 5 5 5 5 6 6 6 7 7 8 8 9 10 10 11 12 13 12 13 6 8 10 14 7 9 11 15 7 16 17 18 19 9 12 13 11 20 21 1.4663 1.4663 1.2373 1.2373 1.5978 1.5034 1.539 1.0996 1.5978 1.5034 1.539 1.0996 1.5634 1.104 1.1031 1.1031 1.104 1.3668 1.4825 1.4825 1.3595 1.0936 1.0936 -DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0011|-DE/DX = -0.0011|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 12 6 6 6 8 8 10 7 7 7 9 9 11 4 4 4 7 7 16 5 5 5 6 6 18 4 4 9 5 5 8 4 4 11 5 5 10 1 1 2 1 1 3 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0004 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 13 13 12 12 8 8 8 10 10 10 14 14 14 6 6 10 10 14 14 6 6 8 8 14 14 9 9 9 11 11 11 15 15 15 7 7 11 11 15 15 7 7 9 9 15 15 4 4 4 16 16 16 17 17 17 4 4 12 12 4 4 9 9 5 5 8 8 4 4 20 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 12 12 13 13 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 9 9 9 9 12 12 12 12 13 13 13 13 11 11 11 2 8 3 9 7 16 17 7 16 17 7 16 17 9 12 9 12 9 12 11 20 11 20 11 20 6 18 19 6 18 19 6 18 19 8 13 8 13 8 13 10 21 10 21 10 21 5 18 19 5 18 19 5 18 19 5 13 5 13 1 2 1 2 1 3 1 3 5 21 5 -179.3347 0.5575 179.3291 -0.5567 55.9767 -65.9155 177.0212 -56.3872 -178.2794 64.6573 179.9703 58.0781 -58.9852 -59.5097 118.7984 51.0912 -130.6007 178.0749 -3.617 59.6009 -117.9577 -50.8204 131.621 -178.0551 4.3863 -55.9781 -177.0224 65.9142 56.3856 -64.6587 178.2779 -179.9716 58.984 -58.0794 59.5087 -118.8 -51.0924 130.5989 -178.0758 3.6155 -59.6009 117.9582 50.8203 -131.6206 178.0548 -4.3862 0.0011 119.1999 -120.6887 120.6908 -120.1103 0.0011 -119.198 0.0009 120.1123 0.0009 178.7323 -178.73 0.0014 -178.7243 1.153 -0.3505 179.5268 178.7226 -1.1474 0.3483 -179.5217 0.0003 -177.4393 177.4394 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 168.10519999999997 AuxInfo=1/0/N:10,11,6,7,4,5,8,9,12,13,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,7.3,8.3,9.3,10.3,11.1,12.1/rA:21OO1O1CCCCC3C3C3C3C3C3HHHHHHHH/rB:;;;;s4;s5s6;s4;s5s8;s4;s5s10;s1s2s8;s1s3s9;s4;s5;s6;s6;s7;s7;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.269815 0.000000 2.269814 4.500760 0.000000 3.814620 3.414201 4.848226 0.000000 3.814609 4.848231 3.414175 2.632587 0.000000 4.536776 4.439691 5.165370 1.569253 2.557303 0.000000 4.536782 5.165413 4.439653 2.557300 1.569254 1.548756 0.000000 2.322728 2.485220 3.504906 1.501147 2.413747 2.436990 2.835630 0.000000 2.322723 3.504906 2.485212 2.413746 1.501144 2.835611 2.436981 1.357119 0.000000 4.543081 4.494465 5.122707 1.531436 2.424727 2.462615 2.853679 2.413482 2.765276 0.000000 4.543059 5.122685 4.494451 2.424730 1.531437 2.853703 2.462621 2.765257 2.413480 1.342410 0.000000 1.440313 1.188814 3.473713 2.762672 3.723400 3.716043 4.180307 1.488798 2.329987 3.740702 4.143697 0.000000 1.440282 3.473692 1.188818 3.723406 2.762680 4.180258 3.716009 2.329989 1.488809 4.143760 3.740741 2.367006 0.000000 4.307670 3.271741 5.699759 1.104398 3.736450 2.235772 3.534747 2.198761 3.376806 2.219836 3.380053 3.008668 4.528590 0.000000 4.307653 5.699757 3.271707 3.736449 1.104397 3.534747 2.235768 3.376806 2.198759 3.380054 2.219840 4.528584 3.008678 4.839864 0.000000 4.502684 4.236845 5.332623 2.201143 3.313433 1.103347 2.196800 2.724068 3.253067 3.437088 3.865412 3.665298 4.353023 2.562825 4.224297 0.000000 5.598656 5.302353 6.211097 2.192977 3.305954 1.103936 2.195257 3.404061 3.839601 2.727420 3.249578 4.685948 5.240281 2.554735 4.216426 1.769613 0.000000 5.598663 6.211135 5.302322 3.305942 2.192983 2.195261 1.103938 3.839615 3.404056 3.249534 2.727425 5.240318 4.685929 4.216415 2.554742 2.923728 2.324759 0.000000 4.502707 5.332698 4.236798 3.313440 2.201141 2.196795 1.103346 3.253107 2.724063 3.865396 3.437091 4.353122 3.665240 4.224311 2.562810 2.329965 2.923711 1.769613 0.000000 5.342876 4.992564 6.062790 2.254431 3.464532 3.268076 3.840781 3.269836 3.776175 1.078376 2.166059 4.424441 5.079241 2.491582 4.350978 4.208226 3.257667 4.089439 4.882016 0.000000 5.342849 6.062757 4.992553 3.464535 2.254429 3.840805 3.268078 3.776154 3.269835 2.166061 1.078375 5.079163 4.424494 4.350978 2.491585 4.882032 4.089489 3.257668 4.208222 2.628797 0.000000 1.3059320 0.8018542 0.6076597 -9.95517 -9.95467 -9.94963 -9.94962 -9.92784 -9.92776 -9.92602 -9.92542 -1.05738 -1.02776 -0.96795 -0.84610 -0.74643 -0.72374 -0.70319 -0.63109 -0.60435 -0.56806 -0.55520 -0.54100 -0.48096 -0.47182 -0.45569 -0.44517 -0.41692 -0.40978 -0.40605 -0.39619 -0.39318 -0.38437 -0.38218 -0.37041 -0.33809 -0.33137 -0.31768 -0.29837 -0.28793 -0.27458 -0.27007 -0.24534 -0.24148 -0.13965 -0.04957 -0.01508 0.02434 0.06395 0.07305 0.08878 0.09107 0.10220 0.10314 0.10811 0.11370 0.11722 0.13854 0.14850 0.16132 0.18941 0.19266 0.20009 0.20476 0.21600 0.22610 0.23484 0.24158 0.24903 0.25880 0.27194 0.27343 0.27755 0.28611 0.30726 0.31010 0.31809 0.32893 0.35376 0.35534 0.35590 0.36915 0.39034 0.39959 0.43604 0.44355 0.45054 0.45521 0.46486 0.48225 0.50240 0.51792 0.52655 0.53448 0.54905 0.55285 0.57435 0.61489 0.63389 0.63975 0.67149 0.68471 0.72550 0.73507 0.76796 0.80068 0.80107 0.83412 0.84957 0.87678 0.90418 0.91746 0.94731 0.96412 1.00192 1.00662 1.02370 1.04959 1.06825 1.08471 1.13437 1.13524 1.18132 1.23196 1.24923 1.25672 1.29811 1.58253 1.60034 1.69005 1.72289 22.27116 22.44536 22.48723 22.50799 22.54442 22.60978 22.61441 22.65637 22.69527 22.75886 41.48725 41.51876 41.53121 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 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3.850724 3.407860 3.254061 2.718712 5.235035 4.673219 4.234949 2.557460 2.954714 2.351968 0.000000 4.506513 5.322330 4.164499 3.340675 2.218810 2.214297 1.104012 3.259801 2.721318 3.889151 3.452800 4.331712 3.631319 4.245158 2.570068 2.356529 2.954726 1.785467 0.000000 5.479209 5.056415 6.141295 2.296097 3.488559 3.298865 3.867463 3.343824 3.839693 1.093626 2.176969 4.520940 5.158233 2.539564 4.367536 4.241156 3.245425 4.082010 4.912145 0.000000 5.479207 6.141298 5.056410 3.488558 2.296097 3.867453 3.298876 3.839698 3.343818 2.176969 1.093626 5.158248 4.520924 4.367535 2.539563 4.912143 4.081978 3.245449 4.241169 2.606248 0.000000 1.2593982 0.8016101 0.5990975 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= 144 144 144 144 144 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 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= 4465 NPrTT= 23302 LenC2= 4271 LenP2D= 15458. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 5.79D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 144 144 144 144 144 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -610.451190929650 -610.527922045527 -0.076731115877 -610.634181202432 -0.106259156905 -609.987934958653 0.646246243778 -610.658518238904 -0.670583280250 -610.721154670313 -0.062636431409 -610.723338368919 -0.002183698606 -610.723592844917 -0.000254475998 -610.723599910240 -0.000007065323 -610.723408390442 0.000191519799 -610.723408592681 -0.000000202239 -610.723408595701 -0.000000003020 -610.723408706930 -0.000000111229 -610.723408724572 -0.000000017642 -610.723408725322 -0.000000000749 -610.723408725396 -0.000000000074 -610.723408725410 -0.000000000014 -610.723408725405 0.000000000005 -610.723408725 18 6.085360689247e+02 -2.988823759479e+03 9.881324918148e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255026. IVT= 84292 IEndB= 84292 NGot= 402653184 MDV= 344986347 LenX= 344986347 LenY= 344964590 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.69284710e+00 8.37629506e-05 -1.91069532e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.016747494 0.000002943 0.000740669 0.023766095 0.077059000 -0.000126475 0.023761707 -0.077056905 -0.000109689 0.005497105 0.006044594 0.005361596 0.005497250 -0.006043069 0.005360866 -0.005700190 0.004505934 -0.010267203 -0.005701680 -0.004508998 -0.010268182 0.001147733 0.012020152 -0.002283359 0.001153338 -0.012019604 -0.002287962 -0.000128792 0.012916387 -0.002198194 -0.000132653 -0.012916446 -0.002198831 -0.027991710 -0.065774946 -0.000685219 -0.027994233 0.065767866 -0.000675244 -0.000141072 -0.003097871 -0.000094715 -0.000140556 0.003097322 -0.000095554 0.001437070 0.000539595 -0.000096817 0.000191568 0.000476415 0.001723605 0.000192833 -0.000475059 0.001724534 0.001437386 -0.000540330 -0.000097132 -0.006449201 0.003410995 0.008285701 -0.006449490 -0.003407975 0.008287606 0.077059000 0.019893911 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -610.733115292178 -610.735124374692 -0.002009082514 -610.734995821569 0.000128553123 -610.735166005196 -0.000170183627 -610.735167452012 -0.000001446816 -610.734965841927 0.000201610086 -610.734965902170 -0.000000060243 -610.734966070736 -0.000000168566 -610.734966160682 -0.000000089946 -610.734966161845 -0.000000001162 -610.734966162514 -0.000000000670 -610.734966162571 -0.000000000056 -610.734966162601 -0.000000000030 -610.734966162594 0.000000000007 -610.734966163 14 6.078671693859e+02 -2.973183992546e+03 9.807231011503e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255026. IVT= 84292 IEndB= 84292 NGot= 402653184 MDV= 344986347 LenX= 344986347 LenY= 344964590 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= 10731 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 O O O O O O O O O O O O O O O O O O O O O O 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 -18.824012 -18.798321 -18.798319 -10.058027 -10.058009 -9.959745 -9.959286 -9.953588 -9.953569 -9.932085 -9.932021 -9.930868 -9.930358 -1.036878 -1.000609 -0.957082 -0.842192 -0.747344 -0.721975 -0.699933 -0.631394 -0.606328 -0.565877 -0.551706 -0.540665 -0.480764 -0.470447 -0.450523 -0.443623 -0.413168 -0.406717 -0.405264 -0.395352 -0.386936 -0.380916 -0.378392 -0.370401 -0.344587 -0.329351 -0.318786 -0.304312 -0.287953 -0.271815 -0.267828 -0.248372 -0.243224 -0.148739 -0.054228 -0.031394 0.013270 0.046747 0.061524 0.079579 0.084164 0.093153 0.101285 0.107403 0.111452 0.114656 0.130994 0.144945 0.158008 0.180987 0.185424 0.198059 0.198622 0.217576 0.221714 0.231507 0.236091 0.251802 0.255315 0.263995 0.274517 0.276242 0.283354 0.302981 0.308752 0.314450 0.320069 0.350860 0.352610 0.352941 0.362100 0.387143 0.391460 0.429924 0.435813 0.437320 0.449521 0.453314 0.478613 0.489161 0.502836 0.509116 0.516243 0.529231 0.529719 0.569043 0.606608 0.627662 0.632435 0.654550 0.674580 0.722311 0.724226 0.772056 0.782367 0.804610 0.823801 0.847981 0.868254 0.892905 0.896504 0.943466 0.961388 0.989858 1.008170 1.018603 1.053562 1.066815 1.083397 1.122544 1.129821 1.182670 1.224328 1.245863 1.251037 1.290606 1.572450 1.598221 1.687745 1.717322 22.261362 22.439847 22.469415 22.503377 22.543403 22.603032 22.612038 22.646572 22.683606 22.747668 41.475549 41.510506 41.526933 29.115575 29.116505 29.116588 15.955071 15.957007 15.951206 15.951298 15.956778 15.958954 15.959565 15.957628 15.955064 15.957487 2.450094 2.709785 2.786951 1.440347 1.695966 1.521026 1.493838 2.024320 1.548399 1.513476 1.617381 1.355943 1.539009 1.055371 1.450854 1.563415 1.676389 1.534068 1.855384 1.910487 1.533319 1.690600 1.349319 1.260598 2.202098 1.335356 1.421755 1.321527 2.464834 1.654501 2.185951 2.554677 1.307822 2.008872 1.464009 2.435138 1.995667 2.656870 1.496046 1.319465 1.657680 1.655678 1.158281 1.175114 1.320918 1.191273 1.812554 1.793801 1.364721 1.608120 1.847059 1.482060 1.472191 1.149844 1.988428 1.595198 1.211430 1.874250 1.433610 1.538082 1.351020 1.537680 1.371185 2.388367 1.391628 1.366190 1.821605 1.752943 1.588026 2.194690 1.729598 1.937083 2.197656 2.230152 2.060445 1.592373 1.867809 2.079693 1.627906 3.475564 1.523584 2.542715 1.716806 1.809165 2.342694 2.169168 2.589083 2.343682 2.805716 2.795639 2.643488 2.526909 2.592201 2.496182 2.613613 2.646531 2.348750 2.596063 2.704378 2.782349 2.860505 3.044209 2.936550 3.004715 2.686245 2.929113 3.127273 2.770809 2.695445 2.667186 3.242348 2.902626 2.806960 3.020180 2.840349 2.729609 3.083617 5.101128 5.385539 5.202054 57.410865 57.397910 57.407942 57.397385 57.406209 57.382606 57.397035 57.410159 57.385318 57.403978 105.849631 105.840224 105.841383 6.078671693859D+02 PT797.900S 2018-03-19T22:48:00.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O C C C C C C C C C C H H H H H H H H -0.239209 -0.120176 -0.120188 -0.393238 -0.393239 -0.445446 -0.445446 0.167444 0.167423 -0.199022 -0.199021 0.093403 0.093415 0.269613 0.269616 0.245090 0.246647 0.246647 0.245089 0.255300 0.255300 0.00000 -9.95975 -9.95929 -9.95359 -9.95357 -9.93208 -9.93202 -9.93087 -9.93036 -1.03688 -1.00061 -0.95708 -0.84219 -0.74734 -0.72197 -0.69993 -0.63139 -0.60633 -0.56588 -0.55171 -0.54066 -0.48076 -0.47045 -0.45052 -0.44362 -0.41317 -0.40672 -0.40526 -0.39535 -0.38694 -0.38092 -0.37839 -0.37040 -0.34459 -0.32935 -0.31879 -0.30431 -0.28795 -0.27181 -0.26783 -0.24837 -0.24322 -0.14874 -0.05423 -0.03139 0.01327 0.04675 0.06152 0.07958 0.08416 0.09315 0.10129 0.10740 0.11145 0.11466 0.13099 0.14495 0.15801 0.18099 0.18542 0.19806 0.19862 0.21758 0.22171 0.23151 0.23609 0.25180 0.25532 0.26399 0.27452 0.27624 0.28335 0.30298 0.30875 0.31445 0.32007 0.35086 0.35261 0.35294 0.36210 0.38714 0.39146 0.42992 0.43581 0.43732 0.44952 0.45331 0.47861 0.48916 0.50284 0.50912 0.51624 0.52923 0.52972 0.56904 0.60661 0.62766 0.63244 0.65455 0.67458 0.72231 0.72423 0.77206 0.78237 0.80461 0.82380 0.84798 0.86825 0.89291 0.89650 0.94347 0.96139 0.98986 1.00817 1.01860 1.05356 1.06681 1.08340 1.12254 1.12982 1.18267 1.22433 1.24586 1.25104 1.29061 1.57245 1.59822 1.68774 1.71732 22.26136 22.43985 22.46942 22.50338 22.54340 22.60303 22.61204 22.64657 22.68361 22.74767 41.47555 41.51051 41.52693 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.82401 -18.79832 -18.79832 -10.05803 -10.05801 -9.95975 -9.95929 -9.95359 -9.95357 -9.93208 -9.93202 -9.93087 -9.93036 -1.03688 -1.00061 -0.95708 -0.84219 -0.74734 -0.72197 -0.69993 -0.63139 -0.60633 -0.56588 -0.55171 -0.54066 -0.48076 -0.47045 -0.45052 -0.44362 -0.41317 -0.40672 -0.40526 -0.39535 -0.38694 -0.38092 -0.37839 -0.37040 -0.34459 -0.32935 -0.31879 -0.30431 -0.28795 -0.27181 -0.26783 -0.24837 -0.24322 -0.14874 -0.05423 -0.03139 0.01327 0.04675 0.06152 0.07958 0.08416 0.09315 0.10129 0.10740 0.11145 0.11466 0.13099 0.14495 0.15801 0.18099 0.18542 0.19806 0.19862 0.21758 0.22171 0.23151 0.23609 0.25180 0.25532 0.26399 0.27452 0.27624 0.28335 0.30298 0.30875 0.31445 0.32007 0.35086 0.35261 0.35294 0.36210 0.38714 0.39146 0.42992 0.43581 0.43732 0.44952 0.45331 0.47861 0.48916 0.50284 0.50912 0.51624 0.52923 0.52972 0.56904 0.60661 0.62766 0.63244 0.65455 0.67458 0.72231 0.72423 0.77206 0.78237 0.80461 0.82380 0.84798 0.86825 0.89291 0.89650 0.94347 0.96139 0.98986 1.00817 1.01860 1.05356 1.06681 1.08340 1.12254 1.12982 1.18267 1.22433 1.24586 1.25104 1.29061 1.57245 1.59822 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6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13256 0.85908 0.96724 0.90102 1.16123 0.97195 1.23848 0.36645 0.15669 0.48022 1.13258 0.85906 0.98557 0.85476 1.28976 1.09019 0.97910 0.39186 0.22862 0.34402 1.13258 0.85906 0.98557 0.85476 1.28977 1.09018 0.97910 0.39187 0.22861 0.34403 1.17430 0.81406 0.72218 0.67846 0.84191 0.94110 0.85036 0.07579 0.24064 0.04862 1.17430 0.81406 0.72218 0.67846 0.84191 0.94110 0.85036 0.07579 0.24063 0.04863 1.17436 0.81422 0.72771 0.63283 0.91678 0.85651 0.85818 0.22370 0.09593 0.13895 1.17436 0.81422 0.72771 0.63283 0.91679 0.85653 0.85816 0.22370 0.09596 0.13892 1.17438 0.81377 0.75679 0.44028 0.89611 0.93156 0.76506 -0.08370 -0.10494 0.22381 1.17438 0.81377 0.75679 0.44028 0.89611 0.93156 0.76505 -0.08370 -0.10494 0.22380 1.17446 0.81413 0.75331 0.50670 0.81489 0.92406 0.83769 0.20003 0.03267 0.13207 1.17446 0.81413 0.75331 0.50670 0.81489 0.92404 0.83771 0.20004 0.03262 0.13211 1.17464 0.81383 0.80175 0.28366 0.87846 0.82895 0.73312 0.16355 0.06927 0.15967 1.17464 0.81383 0.80175 0.28366 0.87845 0.82896 0.73312 0.16356 0.06926 0.15967 0.51396 0.21446 0.51396 0.21446 0.51449 0.24055 0.51456 0.23991 0.51455 0.23991 0.51449 0.24055 0.51190 0.24056 0.51190 0.24056 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O C C C C C C C C C C H H H H H H H H -0.234912 -0.155518 -0.155523 -0.387435 -0.387436 -0.439190 -0.439190 0.186894 0.186888 -0.190009 -0.190011 0.093107 0.093113 0.271580 0.271580 0.244962 0.245532 0.245531 0.244963 0.247537 0.247537 0.00000 -2.73238306e+00 6.22182668e-05 -1.70082238e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.9450 0.0002 -0.4323 6.9585 -84.0340 -81.1913 -70.2948 0.0002 -0.4489 0.0018 -5.5273 -2.6846 8.2119 0.0002 -0.4489 0.0018 -30.3269 0.0100 3.9646 -33.2498 0.0019 5.9225 2.0032 0.0004 4.6663 0.0058 -1494.1322 -872.5421 -336.0840 0.0063 -8.6177 0.0084 0.0585 -16.4976 0.0358 -414.9088 -266.1150 -179.5022 0.0252 -8.2905 0.0024 0 -610.7349662 3.158E-9 3.299E-4 -4.1094043,-1.995922,6.1053263,0.0001647,-0.3337495,0.0013375 C01 [X(C10H8O3)] -2.7323831 0.0000622 -0.1700822 @ -0.000443114 0.000001795 0.000092558 -0.000171694 -0.001149050 0.000043866 -0.000171320 0.001149817 0.000049179 0.000042393 0.000031887 0.000502301 0.000041938 -0.000031753 0.000502988 -0.000055254 -0.000551245 -0.000251747 -0.000054849 0.000551099 -0.000251317 0.000029590 -0.000264024 0.000105263 0.000030321 0.000264268 0.000109304 -0.000047431 -0.000071294 -0.000093649 -0.000047365 0.000071327 -0.000093191 0.000381449 0.001005387 -0.000217332 0.000378801 -0.001008246 -0.000232522 -0.000028605 -0.000024563 -0.000100796 -0.000028679 0.000024525 -0.000100757 -0.000021574 0.000076353 0.000011706 0.000031277 0.000078914 -0.000000540 0.000031271 -0.000078878 -0.000000501 -0.000021520 -0.000076376 0.000011761 0.000062205 -0.000102413 -0.000043300 0.000062161 0.000102467 -0.000043275 168.10519999999997 AuxInfo=1/0/N:10,11,6,7,4,5,8,9,12,13,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,7.3,8.3,9.3,10.3,11.1,12.1/rA:21OO1O1CCCCC3C3C3C3C3C3HHHHHHHH/rB:;;;;s4;s5s6;s4;s5s8;s4;s5s10;s1s2s8;s1s3s9;s4;s5;s6;s6;s7;s7;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000275851 EM64L-G09RevD.01 19-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C10H8O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 168.10519999999997 0 1 AuxInfo=1/0/N:10,11,6,7,4,5,8,9,12,13,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,7.3,8.3,9.3,10.3,11.1,12.1/rA:21OO1O1CCCCC3C3C3C3C3C3HHHHHHHH/rB:;;;;s4;s5s6;s4;s5s8;s4;s5s10;s1s2s8;s1s3s9;s4;s5;s6;s6;s7;s7;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25296.inp" -scrdir="/scratch/" chk=000275851-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000275851 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.001150 0.000328 0.014613 0.005544 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -8.143921e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 773.8587780428 146 344 146 46 46 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 168.10519999999997 AuxInfo=1/0/N:10,11,6,7,4,5,8,9,12,13,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,7.3,8.3,9.3,10.3,11.1,12.1/rA:21OO1O1CCCCC3C3C3C3C3C3HHHHHHHH/rB:;;;;s4;s5s6;s4;s5s8;s4;s5s10;s1s2s8;s1s3s9;s4;s5;s6;s6;s7;s7;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.365099 0.000000 2.365093 4.661187 0.000000 3.855806 3.373182 4.869820 0.000000 3.855802 4.869820 3.373177 2.646709 0.000000 4.571470 4.399594 5.161768 1.597778 2.586666 0.000000 4.571456 5.161759 4.399580 2.586665 1.597779 1.563429 0.000000 2.362334 2.483897 3.541253 1.503424 2.424397 2.450846 2.853672 0.000000 2.362330 3.541252 2.483894 2.424399 1.503424 2.853685 2.450845 1.366762 0.000000 4.630258 4.507916 5.163151 1.539027 2.442702 2.482902 2.879291 2.447126 2.801162 0.000000 4.630258 5.163154 4.507913 2.442700 1.539028 2.879281 2.482909 2.801166 2.447122 1.359493 0.000000 1.466312 1.237301 3.544475 2.759380 3.725394 3.708748 4.177936 1.482469 2.330804 3.781005 4.184942 0.000000 1.466298 3.544469 1.237303 3.725398 2.759385 4.177967 3.708762 2.330806 1.482473 4.184931 3.780996 2.366857 0.000000 4.342409 3.203203 5.730762 1.099562 3.745802 2.251055 3.555459 2.196959 3.383477 2.223533 3.395610 3.005514 4.527625 0.000000 4.342402 5.730762 3.203196 3.745802 1.099563 3.555461 2.251059 3.383476 2.196959 3.395612 2.223534 4.527623 3.005519 4.844505 0.000000 4.506551 4.164526 5.322365 2.218809 3.340690 1.104012 2.214295 2.721330 3.259836 3.452795 3.889150 3.631311 4.331778 2.570058 4.245176 0.000000 5.630079 5.242987 6.200947 2.203050 3.328416 1.103058 2.212209 3.407860 3.850728 2.718692 3.254032 4.673211 5.235057 2.557466 4.234935 1.785466 0.000000 5.630066 6.200948 5.242964 3.328430 2.203049 2.212210 1.103058 3.850724 3.407859 3.254062 2.718711 5.235035 4.673219 4.234950 2.557460 2.954715 2.351968 0.000000 4.506512 5.322329 4.164498 3.340676 2.218810 2.214297 1.104012 3.259801 2.721317 3.889152 3.452800 4.331712 3.631319 4.245158 2.570069 2.356529 2.954726 1.785468 0.000000 5.479209 5.056416 6.141295 2.296097 3.488559 3.298866 3.867463 3.343824 3.839693 1.093626 2.176969 4.520940 5.158233 2.539564 4.367535 4.241156 3.245425 4.082010 4.912146 0.000000 5.479206 6.141297 5.056410 3.488558 2.296097 3.867453 3.298876 3.839697 3.343818 2.176969 1.093626 5.158247 4.520923 4.367535 2.539563 4.912143 4.081977 3.245449 4.241169 2.606248 0.000000 C10H8O3 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 0 168.10519999999997 AuxInfo=1/0/N:10,11,6,7,4,5,8,9,12,13,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,7.3,8.3,9.3,10.3,11.1,12.1/rA:21OO1O1CCCCC3C3C3C3C3C3HHHHHHHH/rB:;;;;s4;s5s6;s4;s5s8;s4;s5s10;s1s2s8;s1s3s9;s4;s5;s6;s6;s7;s7;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 1.2593983 0.8016101 0.5990976 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= 4465 NPrTT= 23302 LenC2= 4271 LenP2D= 15458. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 5.79D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 144 144 144 144 144 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -610.461103229320 -610.522778442455 -0.061675213135 -610.621533922538 -0.098755480084 -609.894165327946 0.727368594592 -610.671016228134 -0.776850900188 -610.721749533787 -0.050733305653 -610.734209876354 -0.012460342567 -610.735153992095 -0.000944115741 -610.735173972700 -0.000019980605 -610.734965806014 0.000208166686 -610.734965986671 -0.000000180657 -610.734966022573 -0.000000035902 -610.734966130441 -0.000000107867 -610.734966159576 -0.000000029135 -610.734966161568 -0.000000001992 -610.734966161630 -0.000000000063 -610.734966161750 -0.000000000119 -610.734966161752 -0.000000000002 -610.734966162 18 6.078671671872e+02 -2.973184002289e+03 9.807230908970e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255266. IVT= 84532 IEndB= 84532 NGot= 402653184 MDV= 344986107 LenX= 344986107 LenY= 344964350 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= 10731 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= 402652824 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59177097. 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= 10731 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= 6.97D-15 1.52D-09 XBig12= 4.70D+02 1.30D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 6.97D-15 1.52D-09 XBig12= 2.79D+02 3.19D+00. 63 vectors produced by pass 2 Test12= 6.97D-15 1.52D-09 XBig12= 1.56D+00 1.91D-01. 63 vectors produced by pass 3 Test12= 6.97D-15 1.52D-09 XBig12= 1.02D-03 3.75D-03. 50 vectors produced by pass 4 Test12= 6.97D-15 1.52D-09 XBig12= 1.13D-07 4.75D-05. 8 vectors produced by pass 5 Test12= 6.97D-15 1.52D-09 XBig12= 9.13D-12 3.38D-07. 2 vectors produced by pass 6 Test12= 6.97D-15 1.52D-09 XBig12= 1.27D-15 5.23D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 312 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 109.578 0.000 128.942 -2.623 0.000 75.151 178.330 -0.001 367.296 -6.921 -0.001 119.681 (Enter /mnt/data/applications/G09/g09/l716.exe) PT814.500S 2018-03-19T22:51:39.000+01:00 -18.82401 -18.79832 -18.79832 -10.05803 -10.05801 -9.95975 -9.95929 -9.95359 -9.95357 -9.93208 -9.93202 -9.93087 -9.93036 -1.03688 -1.00061 -0.95708 -0.84219 -0.74734 -0.72197 -0.69993 -0.63139 -0.60633 -0.56588 -0.55171 -0.54067 -0.48076 -0.47045 -0.45052 -0.44362 -0.41317 -0.40672 -0.40526 -0.39535 -0.38694 -0.38092 -0.37839 -0.37040 -0.34459 -0.32935 -0.31879 -0.30431 -0.28795 -0.27182 -0.26783 -0.24837 -0.24322 -0.14874 -0.05423 -0.03139 0.01327 0.04675 0.06152 0.07958 0.08416 0.09315 0.10129 0.10740 0.11145 0.11466 0.13099 0.14495 0.15801 0.18099 0.18542 0.19806 0.19862 0.21757 0.22171 0.23151 0.23609 0.25180 0.25531 0.26399 0.27452 0.27624 0.28335 0.30298 0.30875 0.31446 0.32007 0.35086 0.35261 0.35294 0.36210 0.38714 0.39146 0.42993 0.43581 0.43729 0.44952 0.45331 0.47861 0.48916 0.50284 0.50912 0.51623 0.52923 0.52972 0.56904 0.60661 0.62766 0.63244 0.65455 0.67458 0.72231 0.72423 0.77205 0.78237 0.80461 0.82380 0.84798 0.86826 0.89290 0.89650 0.94347 0.96139 0.98986 1.00818 1.01860 1.05356 1.06681 1.08340 1.12254 1.12982 1.18267 1.22433 1.24586 1.25104 1.29061 1.57245 1.59822 1.68774 1.71732 22.26136 22.43985 22.46941 22.50338 22.54340 22.60303 22.61204 22.64657 22.68361 22.74767 41.47555 41.51051 41.52693 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 O O O C C C C C C C C C C H H H H H H H H -0.234912 -0.155519 -0.155524 -0.387441 -0.387442 -0.439178 -0.439178 0.186883 0.186877 -0.190007 -0.190009 0.093119 0.093124 0.271580 0.271579 0.244957 0.245530 0.245529 0.244958 0.247538 0.247538 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O C C C C C C C C C C -0.234912 -0.155519 -0.155524 -0.115862 -0.115862 0.051308 0.051308 0.186883 0.186877 0.057531 0.057529 0.093119 0.093124 0.00000 2.73398762e+00 1.59123723e-05 1.41440611e-01 1.09577744e+02 -1.04745934e-04 1.28942445e+02 -2.62326630e+00 -6.84458927e-05 7.51513783e+01 -9.5226 -4.1803 -0.0010 -0.0008 -0.0007 15.8267 97.4660 98.7132 173.5942 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 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 97.4641 98.7050 173.5939 197.8500 227.3846 283.3209 370.3563 419.8084 457.9384 474.3583 514.6090 552.8886 597.7642 637.6586 641.3419 679.4289 699.1765 713.6378 733.7852 768.7814 807.6552 809.0099 834.4232 852.4769 916.4524 929.7924 947.4048 988.0703 999.6942 1021.2369 1080.5343 1112.2570 1142.8434 1150.0191 1199.5862 1219.2040 1219.8688 1225.0923 1282.6487 1292.1139 1314.3666 1332.8363 1376.0507 1464.9140 1478.6579 1597.9132 1647.9338 1679.0425 1732.0780 3011.9303 3025.8160 3071.8958 3093.6824 3094.5369 3097.5519 3153.0041 3183.7577 5.4785 5.5763 13.8611 2.6226 3.0820 5.3418 3.8186 4.2193 4.8495 8.8649 6.0897 4.3513 13.3641 8.9792 5.7107 3.5271 3.1890 9.5212 2.9390 8.2064 2.1105 5.5581 1.7658 2.9183 3.0867 1.4501 1.9296 4.2748 6.0251 2.4938 3.7814 1.0512 1.0589 1.0925 1.3567 1.1772 2.4720 1.5712 1.2889 1.8257 1.6534 1.9597 3.1759 1.0798 1.0924 5.9031 8.5265 13.1075 12.9699 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