Gaussian 09 GINC-KIMIK2065 CBGUSER 000257987 EM64L-G09RevD.01 22-Feb-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 228.1586999999999 0 1 AuxInfo=1/0/N:18,7,8,9,10,12,13,14,15,4,5,6,11,16,17,2,3,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:32OOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s5;s6;s6;;s7s11;s8s11;s9;s10;s1s14s15;s2s3s11;s1;s4;s4;s7;s8;s9;s10;s12;s13;s14;s15;s18;s18;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1278.inp" -scrdir="/scratch/" chk=000257987.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 000257987 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 3 4 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 11 12 13 14 14 15 15 18 18 18 16 18 17 32 17 5 6 19 20 7 8 9 10 12 21 13 22 14 23 15 24 12 13 17 25 26 16 27 16 28 29 30 31 1.3783 1.4473 1.3825 0.9944 1.2114 1.5064 1.506 1.1117 1.1116 1.4053 1.4048 1.4091 1.3991 1.3933 1.0888 1.3942 1.0885 1.3884 1.0897 1.3996 1.0896 1.4059 1.404 1.4731 1.094 1.0938 1.4118 1.0878 1.3986 1.0843 1.0983 1.0937 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 16 17 5 5 5 6 6 19 4 4 7 4 4 9 5 5 12 5 5 13 6 6 14 6 6 15 12 12 13 7 7 11 8 8 11 9 9 16 10 10 16 1 1 14 2 2 3 1 1 1 29 29 30 1 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 18 32 6 19 20 19 20 20 7 8 8 9 10 10 12 21 21 13 22 22 14 23 23 15 24 24 13 17 17 11 25 25 11 26 26 16 27 27 16 28 28 14 15 15 3 11 11 29 30 31 30 31 31 117.8403 111.9788 110.6063 110.5217 110.5758 110.3739 110.3602 104.2388 120.1063 120.1382 119.7554 119.9934 120.3819 119.6241 120.1874 120.0333 119.7777 120.2179 120.0347 119.7462 120.6139 119.8081 119.5779 120.8825 120.0561 119.0612 120.0886 118.3628 121.5484 119.8821 120.6271 119.4908 119.8681 120.6144 119.5174 118.71 121.8467 119.4431 118.4539 119.8586 121.6874 112.5333 125.7517 121.7147 118.685 111.7414 129.5736 101.739 110.3947 110.3537 110.9221 110.9459 112.0349 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 16 16 16 32 32 6 6 19 19 20 20 5 5 19 19 20 20 4 4 8 8 4 4 7 7 4 4 10 10 4 4 9 9 5 5 21 21 5 5 22 22 6 6 23 23 6 6 24 24 13 13 17 17 12 12 17 17 12 12 13 13 9 9 27 27 10 10 28 28 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 18 18 18 17 17 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 17 17 17 17 16 16 16 16 16 16 16 16 14 15 29 30 31 3 11 7 8 7 8 7 8 9 10 9 10 9 10 12 21 12 21 13 22 13 22 14 23 14 23 15 24 15 24 11 25 11 25 11 26 11 26 16 27 16 27 16 28 16 28 7 25 7 25 8 26 8 26 2 3 2 3 1 15 1 15 1 14 1 14 -178.8833 1.2994 179.3442 61.5447 -62.8467 0.1424 -179.9345 -89.0918 90.8527 33.4482 -146.6073 148.3486 -31.7069 90.7197 -88.9884 -31.9065 148.3854 -146.595 33.6969 179.9847 0.4489 0.04 -179.4959 -179.9853 -0.3793 -0.0406 179.5654 179.9601 -0.1725 -0.3296 179.5379 -179.9603 0.168 0.3305 -179.5412 0.1029 -179.8804 179.6399 -0.3433 -0.1019 179.8923 -179.709 0.2852 0.1615 179.9921 -179.7063 0.1244 -0.1631 179.9822 179.7098 -0.1448 -0.2458 179.7376 179.8795 -0.137 0.2452 -179.749 -179.8842 0.1215 179.614 -0.4734 -0.2586 179.6539 -179.8182 0.0075 0.3471 -179.8273 179.7941 -0.0075 -0.354 179.8444 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 192 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 32 32 32 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= 9316 NPrTT= 48006 LenC2= 8009 LenP2D= 26222. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 6.11D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00072 0.00133 0.01058 0.01111 0.01505 0.01636 0.01746 0.01800 0.01924 0.01979 0.02004 0.02056 0.02063 0.02069 0.02089 0.02094 0.02104 0.02106 0.02111 0.02122 0.02144 0.02162 0.02309 0.02886 0.04602 0.05885 0.06102 0.10076 0.10301 0.10599 0.12871 0.14622 0.15052 0.15562 0.15945 0.15993 0.16003 0.16006 0.16018 0.16054 0.16095 0.16251 0.17323 0.20199 0.21053 0.21755 0.22050 0.22585 0.23004 0.23283 0.23720 0.24313 0.24825 0.25025 0.25238 0.26595 0.30844 0.31446 0.32361 0.32424 0.33425 0.34031 0.34208 0.34355 0.34392 0.34486 0.34689 0.34882 0.34926 0.34991 0.35059 0.35339 0.35870 0.38938 0.40773 0.40917 0.41666 0.41832 0.42473 0.43809 0.44840 0.45134 0.45427 0.46458 0.46782 0.47410 0.48484 0.49773 0.52593 0.84283 RFO step: Lambda=-1.11912939D-08. 1 2 0.00015805 0.00000002 0.00000003 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 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 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 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 2.65383 2.76710 2.65914 1.87945 2.37374 2.88761 2.88462 2.09449 2.09566 2.68272 2.68441 2.68826 2.67032 2.66067 2.07254 2.65981 2.07054 2.65490 2.07220 2.67518 2.07363 2.68073 2.68305 2.80474 2.06932 2.06666 2.68116 2.06798 2.67494 2.06764 2.07841 2.09321 2.09319 2.04974 1.89225 2.01278 1.89133 1.89383 1.91632 1.89504 1.84737 2.10157 2.11243 2.06874 2.10973 2.11436 2.05879 2.11150 2.08395 2.08774 2.11083 2.08023 2.09208 2.11647 2.08500 2.08170 2.12439 2.08420 2.07460 2.08630 2.06486 2.13202 2.09442 2.11753 2.07124 2.09457 2.10896 2.07965 2.09264 2.12103 2.06952 2.08138 2.08603 2.11578 2.01248 2.17801 2.09269 2.11542 1.96691 2.20085 1.83513 1.94361 1.94323 1.91421 1.91446 1.91181 3.13638 -0.00526 -3.13500 1.07627 -1.06299 0.00024 3.14079 -2.40895 0.76547 -0.25350 2.92091 1.74472 -1.36404 0.94729 -2.22099 -1.19490 1.92001 3.07615 -0.09213 -3.10440 0.03905 0.00518 -3.13455 3.10234 -0.04902 -0.00704 3.12479 3.11110 -0.03578 -0.00464 3.13167 -3.11093 0.02905 0.00473 -3.13848 -0.00009 -3.13974 3.13964 -0.00001 0.00379 -3.13897 -3.12797 0.01245 0.00086 -3.13953 -3.13546 0.00733 -0.00103 3.14141 -3.14102 0.00142 -0.00326 3.13644 3.14063 -0.00285 0.00143 -3.13901 3.14063 0.00019 -3.14083 -0.00034 0.00313 -3.13956 -3.13866 0.00298 0.00176 -3.13978 3.13875 -0.00289 -0.00370 3.13784 0.00001 0.00000 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0.00011 0.00012 0.00012 0.00002 0.00004 0.00012 0.00010 0.00015 0.00013 0.00009 0.00007 -0.00016 -0.00022 -0.00025 -0.00031 -0.00019 -0.00026 0.00005 0.00000 0.00007 0.00001 -0.00005 -0.00004 -0.00007 -0.00006 -0.00010 -0.00012 -0.00004 -0.00006 0.00013 0.00007 0.00007 0.00001 -0.00001 -0.00004 0.00004 0.00002 0.00002 0.00004 0.00001 0.00004 -0.00005 0.00000 -0.00003 0.00002 -0.00001 -0.00002 0.00005 0.00004 -0.00004 -0.00002 -0.00006 -0.00004 0.00004 0.00002 0.00006 0.00004 0.00005 0.00008 0.00003 0.00006 0.00005 0.00011 0.00000 0.00007 -0.00001 -0.00008 0.00000 -0.00007 0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00003 0.00003 0.00002 -0.00001 0.00003 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00006 -0.00001 -0.00001 0.00005 -0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00003 -0.00004 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0.00004 -0.00004 0.00006 0.00000 -0.00006 0.00000 -0.00004 -0.00001 0.00002 0.00000 -0.00006 0.00006 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00005 0.00009 0.00002 -0.00004 -0.00006 0.00000 -0.00003 0.00011 -0.00011 0.00000 -0.00005 0.00004 0.00001 -0.00001 0.00007 -0.00006 0.00001 -0.00007 0.00006 0.00000 -0.00005 0.00005 -0.00001 0.00003 -0.00002 0.00001 0.00002 -0.00003 0.00001 -0.00004 0.00004 -0.00002 0.00007 -0.00005 -0.00003 0.00007 -0.00004 -0.00001 0.00000 0.00002 -0.00006 0.00003 0.00003 -0.00004 0.00006 -0.00003 -0.00001 0.00002 0.00002 -0.00002 0.00000 -0.00001 -0.00018 -0.00020 0.00026 0.00028 0.00027 0.00000 0.00007 0.00003 0.00009 0.00004 0.00010 0.00000 0.00005 -0.00005 -0.00002 -0.00010 -0.00007 -0.00003 0.00000 0.00003 -0.00001 -0.00003 -0.00007 -0.00003 -0.00008 0.00002 -0.00002 -0.00004 -0.00008 -0.00007 -0.00011 -0.00001 0.00001 0.00002 0.00004 0.00000 0.00002 0.00004 0.00006 0.00001 -0.00001 0.00006 0.00004 0.00004 -0.00002 0.00009 0.00003 0.00005 0.00003 0.00004 0.00001 0.00004 0.00002 -0.00003 -0.00005 -0.00005 -0.00002 0.00002 0.00004 0.00009 0.00016 0.00002 0.00009 0.00002 0.00003 0.00008 0.00009 -0.00006 -0.00008 -0.00004 -0.00006 2.65385 2.76708 2.65906 1.87946 2.37376 2.88758 2.88458 2.09449 2.09567 2.68265 2.68448 2.68830 2.67028 2.66073 2.07254 2.65974 2.07054 2.65486 2.07219 2.67520 2.07363 2.68067 2.68311 2.80474 2.06932 2.06664 2.68118 2.06797 2.67491 2.06763 2.07840 2.09321 2.09318 2.04974 1.89230 2.01287 1.89135 1.89379 1.91627 1.89504 1.84734 2.10168 2.11232 2.06874 2.10969 2.11440 2.05880 2.11149 2.08401 2.08768 2.11085 2.08016 2.09213 2.11647 2.08496 2.08175 2.12438 2.08423 2.07457 2.08631 2.06488 2.13200 2.09442 2.11749 2.07128 2.09455 2.10903 2.07960 2.09261 2.12109 2.06948 2.08136 2.08602 2.11580 2.01242 2.17803 2.09273 2.11538 1.96698 2.20083 1.83512 1.94363 1.94326 1.91419 1.91445 1.91180 3.13620 -0.00546 -3.13473 1.07656 -1.06272 0.00024 3.14086 -2.40891 0.76556 -0.25346 2.92101 1.74472 -1.36399 0.94724 -2.22101 -1.19500 1.91993 3.07611 -0.09213 -3.10438 0.03904 0.00515 -3.13462 3.10231 -0.04910 -0.00701 3.12477 3.11106 -0.03586 -0.00471 3.13156 -3.11094 0.02906 0.00475 -3.13844 -0.00009 -3.13972 3.13968 0.00005 0.00381 -3.13898 -3.12791 0.01249 0.00090 -3.13955 -3.13537 0.00736 -0.00098 3.14144 -3.14098 0.00143 -0.00322 3.13646 3.14060 -0.00290 0.00138 -3.13904 3.14065 0.00023 -3.14074 -0.00018 0.00315 -3.13947 -3.13864 0.00301 0.00184 -3.13969 3.13869 -0.00297 -0.00374 3.13779 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000006 0.000767 0.000158 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.378989e-08 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 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 3 4 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 11 12 13 14 14 15 15 18 18 18 16 18 17 32 17 5 6 19 20 7 8 9 10 12 21 13 22 14 23 15 24 12 13 17 25 26 16 27 16 28 29 30 31 1.4043 1.4643 1.4072 0.9946 1.2561 1.5281 1.5265 1.1084 1.109 1.4196 1.4205 1.4226 1.4131 1.408 1.0967 1.4075 1.0957 1.4049 1.0966 1.4156 1.0973 1.4186 1.4198 1.4842 1.095 1.0936 1.4188 1.0943 1.4155 1.0941 1.0998 1.1077 1.1077 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 16 17 5 5 5 6 6 19 4 4 7 4 4 9 5 5 12 5 5 13 6 6 14 6 6 15 12 12 13 7 7 11 8 8 11 9 9 16 10 10 16 1 1 14 2 2 3 1 1 1 29 29 30 1 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 18 32 6 19 20 19 20 20 7 8 8 9 10 10 12 21 21 13 22 22 14 23 23 15 24 24 13 17 17 11 25 25 11 26 26 16 27 27 16 28 28 14 15 15 3 11 11 29 30 31 30 31 31 117.4413 108.4177 115.3239 108.3651 108.5083 109.7973 108.578 105.8463 120.4112 121.0331 118.5298 120.8787 121.1441 117.9602 120.9799 119.4013 119.6187 120.9419 119.1885 119.8673 121.2648 119.4619 119.2726 121.7184 119.4159 118.8656 119.536 118.3078 122.156 120.0012 121.3254 118.6732 120.01 120.8346 119.1554 119.8993 121.526 118.5747 119.2541 119.5204 121.2254 115.3069 124.7907 119.9024 121.2046 112.6958 126.0995 105.1452 111.3608 111.3391 109.6762 109.6903 109.5386 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 18 18 16 16 16 32 32 6 6 19 19 20 20 5 5 19 19 20 20 4 4 8 8 4 4 7 7 4 4 10 10 4 4 9 9 5 5 21 21 5 5 22 22 6 6 23 23 6 6 24 24 13 13 17 17 12 12 17 17 12 12 13 13 9 9 27 27 10 10 28 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 16 16 18 18 18 17 17 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 17 17 17 17 16 16 16 16 16 16 16 14 15 29 30 31 3 11 7 8 7 8 7 8 9 10 9 10 9 10 12 21 12 21 13 22 13 22 14 23 14 23 15 24 15 24 11 25 11 25 11 26 11 26 16 27 16 27 16 28 16 28 7 25 7 25 8 26 8 26 2 3 2 3 1 15 1 15 1 14 1 179.7014 -0.3014 -179.6221 61.6658 -60.9046 0.0138 179.9542 -138.0225 43.8581 -14.5247 167.3559 99.9654 -78.154 54.2754 -127.2535 -68.4628 110.0082 176.2502 -5.2788 -177.8693 2.2375 0.2966 -179.5967 177.7509 -2.8085 -0.4031 179.0375 178.2527 -2.05 -0.2658 179.4316 -178.2434 1.6643 0.271 -179.8214 -0.0049 -179.8938 179.8881 -0.0008 0.2172 -179.8499 -179.2196 0.7133 0.0493 -179.8818 -179.6486 0.4203 -0.0589 179.9893 -179.9671 0.0812 -0.187 179.7048 179.9449 -0.1633 0.0819 -179.8521 179.9447 0.0107 -179.9563 -0.0194 0.1793 -179.8838 -179.8321 0.1705 0.101 -179.8963 179.8373 -0.1657 -0.2118 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 228.1586999999999 AuxInfo=1/0/N:18,7,8,9,10,12,13,14,15,4,5,6,11,16,17,2,3,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:32OOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s5;s6;s6;;s7s11;s8s11;s9;s10;s1s14s15;s2s3s11;s1;s4;s4;s7;s8;s9;s10;s12;s13;s14;s15;s18;s18;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.972148 0.000000 10.064635 2.233037 0.000000 5.661304 6.445244 6.600178 0.000000 6.350996 4.974793 5.116112 1.506360 0.000000 4.156207 7.110718 7.262003 1.505997 2.476686 0.000000 6.829138 4.786870 4.318979 2.523427 1.405302 3.305367 0.000000 6.917312 4.115406 4.846485 2.523409 1.404809 3.321312 2.430623 0.000000 3.605513 7.810727 7.604675 2.524912 3.321331 1.409081 3.633259 4.391664 0.000000 3.709348 7.389672 7.887568 2.521289 3.303490 1.399116 4.351502 3.636708 2.427357 0.000000 8.234927 2.364370 2.431285 4.306750 2.800390 5.038440 2.422754 2.421678 5.635128 5.607985 0.000000 7.765639 3.660027 2.928484 3.804714 2.425973 4.528755 1.393324 2.803152 4.848742 5.400224 1.405887 0.000000 7.844088 2.721257 3.662638 3.805635 2.426635 4.541306 2.803964 1.394153 5.441938 4.842697 1.404015 2.434532 0.000000 2.320390 8.682348 8.501857 3.804823 4.539561 2.430131 4.835342 5.444003 1.388354 2.807786 6.639047 5.920599 6.428802 0.000000 2.471521 8.309302 8.766301 3.813299 4.536857 2.434445 5.411110 4.858902 2.814120 1.399577 6.624612 6.393768 5.933736 2.454669 0.000000 1.378275 8.898090 9.033957 4.290242 5.021886 2.784246 5.592699 5.621563 2.409123 2.404221 7.068120 6.602018 6.627259 1.411803 1.398630 0.000000 9.410227 1.382518 1.211358 5.779441 4.273133 6.465711 3.756482 3.782154 6.989154 6.974622 1.473122 2.472715 2.511111 7.912991 7.908163 8.322694 0.000000 1.447286 10.522296 10.859697 6.561720 7.217686 5.079566 7.849370 7.556410 4.824339 4.271882 8.998745 8.716777 8.454150 3.662021 2.875126 2.420210 10.126869 0.000000 6.112793 7.060240 6.938298 1.111737 2.163155 2.160965 2.686065 3.382269 2.676338 3.383613 4.810381 4.050444 4.543724 4.038738 4.553828 4.791349 6.250381 7.151573 0.000000 6.160460 6.748880 7.186599 1.111644 2.163768 2.160720 3.389001 2.679579 3.382935 2.685484 4.811111 4.548189 4.047425 4.543658 4.056670 4.792768 6.262714 6.895868 1.754897 0.000000 6.708436 5.759980 4.993084 2.729770 2.166085 3.372207 1.088781 3.418174 3.321066 4.624065 3.409304 2.152583 3.892724 4.537870 5.581797 5.526192 4.624235 7.868854 2.498854 3.718443 0.000000 6.868121 4.748854 5.789487 2.729852 2.165412 3.400552 3.417989 1.088486 4.674417 3.352852 3.407587 3.891622 2.152748 5.631984 4.592201 5.578967 4.660896 7.342692 3.708254 2.485220 4.319122 0.000000 4.466583 7.876090 7.390175 2.727324 3.396838 2.167846 3.343355 4.669384 1.089712 3.413984 5.588159 4.579332 5.623223 2.146755 3.903813 3.400211 6.906408 5.776583 2.477546 3.704788 2.729830 5.131950 0.000000 4.610425 7.122731 7.905223 2.729826 3.373893 2.161404 4.629894 3.329134 3.417103 1.089559 5.545787 5.575732 4.552737 3.897337 2.151139 3.390640 6.886004 4.936946 3.716590 2.500151 5.091001 2.743449 4.316898 0.000000 8.338507 4.021786 2.635154 4.687835 3.422011 5.343344 2.165961 3.897111 5.433453 6.301584 2.165123 1.094028 3.421997 6.444981 7.207981 7.253922 2.666556 9.364915 4.764938 5.503818 2.491411 4.985572 5.002026 6.573253 0.000000 8.467050 2.356953 3.941597 4.688212 3.422118 5.361300 3.897654 2.166344 6.351476 5.437760 2.163501 3.422227 1.093752 7.256739 6.471771 7.293862 2.730590 8.926887 5.496814 4.758786 4.986405 2.491225 6.625995 4.981677 4.318798 0.000000 2.496078 9.374174 8.983183 4.692290 5.364618 3.427506 5.437422 6.354746 2.169049 3.895298 7.309098 6.466667 7.256864 1.087847 3.429184 2.164833 8.514869 3.942522 4.758462 5.499160 4.977029 6.633484 2.500355 4.984818 6.838464 8.123469 0.000000 2.780423 8.731241 9.396242 4.675805 5.331265 3.412801 6.295985 5.423370 3.898426 2.155399 7.258632 7.191769 6.441130 3.443289 1.084343 2.173765 8.480954 2.600705 5.490722 4.748729 6.564383 4.992962 4.988101 2.468706 8.046775 6.825371 4.329992 0.000000 1.986893 11.393005 11.628315 7.516826 8.162461 6.016750 8.693391 8.556320 5.586126 5.314925 9.875579 9.536520 9.412149 4.303380 3.929947 3.258703 10.960429 1.098315 8.038631 7.907429 8.639547 8.393976 6.450059 6.022528 10.110759 9.901199 4.326162 3.697862 0.000000 2.096219 9.880511 10.341681 6.562960 7.022491 5.135500 7.673102 7.187438 5.049405 4.206419 8.544020 8.406075 7.965092 4.020325 2.866121 2.730742 9.585912 1.093727 7.282535 6.890937 7.825371 6.958993 6.038014 4.746158 9.077256 8.341436 4.423150 2.412928 1.805677 0.000000 2.095623 10.916835 11.376980 6.575504 7.389725 5.147257 8.168313 7.694282 5.066585 4.212349 9.371441 9.124180 8.702381 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2.565689 3.146144 1.422565 4.149169 3.490031 0.000000 3.763570 8.133856 8.752139 2.560877 3.723736 1.413072 5.013705 3.981199 2.430112 0.000000 8.663005 2.407198 2.444920 4.375574 2.848043 5.233785 2.447883 2.448659 5.384496 6.331621 0.000000 8.721330 3.711743 2.906440 3.858375 2.460778 4.961112 1.407965 2.823135 5.166924 6.176773 1.418582 0.000000 7.617444 2.784463 3.714170 3.863568 2.460701 4.440502 2.822562 1.407510 4.652350 5.368310 1.419807 2.452350 0.000000 2.385090 8.156447 8.770711 3.862461 4.487349 2.464136 5.531037 4.600998 1.404912 2.814637 6.554693 6.475305 5.698438 0.000000 2.498871 8.995454 9.785050 3.871143 4.924333 2.470673 6.222584 4.997144 2.824811 1.415644 7.369026 7.323914 6.310865 2.453391 0.000000 1.404345 9.003883 9.790961 4.376635 5.231220 2.850491 6.435763 5.255173 2.444181 2.442591 7.463846 7.449363 6.452399 1.418808 1.415517 0.000000 9.918891 1.407156 1.256130 5.858998 4.331697 6.687266 3.790704 3.823222 6.743413 7.769514 1.484204 2.492407 2.542010 7.840964 8.755938 8.785587 0.000000 1.464285 11.065424 12.080122 6.653585 7.570949 5.155240 8.836291 7.451417 4.894569 4.304552 9.737912 9.833854 8.605325 3.725619 2.890069 2.451861 11.011686 0.000000 6.214696 7.165287 6.918150 1.108358 2.151893 2.169019 2.617380 3.449171 2.927557 3.216267 4.841618 4.020995 4.608001 4.228750 4.446622 4.849939 6.289963 7.138982 0.000000 6.242429 6.930214 7.086382 1.108975 2.154214 2.153742 3.131094 2.981057 3.459549 2.617470 4.824277 4.364325 4.256357 4.617597 4.031819 4.847597 6.278705 6.916110 1.769049 0.000000 8.091177 5.831785 4.976149 2.755828 2.178738 4.065231 1.096741 3.436079 4.448068 5.292793 3.439894 2.170609 3.919298 5.843702 6.526410 6.754930 4.662063 9.161911 2.358904 3.299424 0.000000 5.781030 4.833548 5.851697 2.765782 2.176360 2.796306 3.433460 1.095685 3.280694 3.385029 3.441445 3.918756 2.172005 4.159885 4.252719 4.582844 4.710496 6.612877 3.808599 3.041217 4.340428 0.000000 4.548561 6.716252 6.916164 2.768516 2.942525 2.181884 3.634941 3.394164 1.096560 3.426402 4.845252 4.535689 4.345150 2.163976 3.921330 3.434300 6.136994 5.854136 2.929575 3.828973 3.911028 3.494923 0.000000 4.660065 8.391163 8.994706 2.764017 3.972397 2.173478 5.234049 4.257256 3.428363 1.097317 6.584772 6.409431 5.635455 3.911925 2.169791 3.431715 8.021133 4.956260 3.428938 2.355099 5.478564 3.675151 4.338766 0.000000 9.671427 4.053590 2.572723 4.744462 3.459294 5.907157 2.187375 3.918002 6.058478 7.157166 2.168449 1.095039 3.436993 7.372721 8.317416 8.408443 2.670326 10.820898 4.718605 5.235463 2.519376 5.013606 5.333290 7.377351 0.000000 7.848666 2.417191 4.014467 4.746116 3.454863 5.117428 3.916130 2.180612 5.266015 5.887281 2.173661 3.438851 1.093628 6.131642 6.685590 6.793277 2.759052 8.774039 5.581365 5.069588 5.012857 2.513756 5.041762 6.153955 4.331259 0.000000 2.561193 8.439257 9.038053 4.750258 5.197710 3.462770 6.100822 5.259204 2.186122 3.908784 6.972169 6.924464 6.193351 1.094326 3.434994 2.166987 8.154209 4.022223 5.023177 5.597652 6.407588 4.893844 2.513420 5.006010 7.757239 6.571778 0.000000 2.792520 9.809839 10.696575 4.734555 5.828397 3.452209 7.154652 5.839364 3.918803 2.174310 8.260780 8.258359 7.143404 3.453406 1.094149 2.192407 9.636794 2.589972 5.318435 4.696321 7.453861 5.011301 5.015338 2.484522 9.266313 7.445438 4.347380 0.000000 2.048248 11.812572 12.870514 7.650795 8.514655 6.134852 9.750981 8.356536 5.717143 5.370594 10.578047 10.707286 9.449382 4.433078 3.962619 3.328816 11.805331 1.099846 8.105927 7.970505 10.080781 7.523555 6.596756 6.052706 11.680543 9.568369 4.488846 3.683796 0.000000 2.133694 10.738879 11.916026 6.659393 7.493352 5.212939 8.832854 7.211994 5.130074 4.235132 9.551034 9.769736 8.326224 4.098596 2.879777 2.778838 10.791319 1.107681 7.289642 6.809186 9.257294 6.274519 6.129110 4.753823 10.801973 8.393549 4.522664 2.384717 1.804721 0.000000 2.133415 11.603942 12.485341 6.635431 7.730486 5.200862 8.970896 7.779110 5.120291 4.225194 10.107946 10.075674 9.026026 4.091775 2.872917 2.773104 11.449905 1.107667 7.017393 6.804983 9.186453 6.985358 6.121166 4.744163 11.040253 9.293017 4.517896 2.382905 1.804866 1.809575 0.000000 10.965854 0.994564 2.375780 7.519213 6.011972 8.170023 5.685297 5.181655 8.156863 9.127250 3.257627 4.443378 3.774658 9.083458 9.979659 9.957792 1.963053 12.004137 8.079839 7.884647 6.605812 5.824956 7.613644 9.382211 4.591113 3.382101 9.315771 10.794358 12.726702 11.674051 12.565579 0.000000 1.1323576 0.1458853 0.1380034 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= 197 197 197 197 197 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 9316 NPrTT= 48006 LenC2= 7879 LenP2D= 25795. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 6.38D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 199 199 199 199 199 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -804.315584577231 -804.423232774132 -0.107648196901 -804.522787854427 -0.099555080295 -803.833545447303 0.689242407124 -804.557644125592 -0.724098678289 -804.624283639064 -0.066639513472 -804.626838592601 -0.002554953537 -804.627175389433 -0.000336796832 -804.627208745185 -0.000033355752 -804.627212563549 -0.000003818364 -804.627433266964 -0.000220703415 -804.627433383410 -0.000000116446 -804.627433474251 -0.000000090841 -804.627433603220 -0.000000128969 -804.627433619496 -0.000000016276 -804.627433620081 -0.000000000584 -804.627433620146 -0.000000000065 -804.627433620174 -0.000000000028 -804.627433620 18 8.015537314740e+02 -4.233745501674e+03 1.449312901182e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 402653184 MDV= 166264567 LenX= 166264567 LenY= 166220862 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.01507050e+00 2.98030848e-01 -1.05088621e+00 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 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007821884 0.002517719 0.007583406 -0.002489789 0.016104127 -0.026838278 -0.027544995 -0.014411991 0.064475625 -0.000019476 -0.015985461 -0.008625616 0.002763069 -0.009230744 -0.004747686 -0.000983500 -0.007547761 -0.003260762 0.000842721 -0.001499229 0.003811516 0.000598493 0.001973576 -0.002501933 -0.003311439 -0.003634517 0.002423984 -0.001468730 0.000888662 -0.003678953 -0.004999018 0.001144202 0.005501922 -0.004378530 -0.001527365 0.010356479 -0.003749977 0.008595352 -0.009592706 -0.000582217 0.000647695 -0.000317512 0.001617071 0.004316338 -0.003283863 0.001273766 -0.005660132 0.012414511 0.018481840 0.008549009 -0.041839143 0.006269122 -0.001572207 0.012429042 -0.000525891 0.004264602 0.001855670 -0.000821285 0.003981389 0.002335744 0.002088642 -0.003676621 0.002249163 0.002223535 -0.000300529 -0.004535477 -0.001852810 -0.003710286 0.002145533 -0.001982093 -0.000319352 -0.004357300 -0.001690648 0.000750504 0.000301640 -0.000682240 -0.000310892 0.000959709 0.002808010 0.000608652 0.002901972 0.003260176 0.004538911 -0.003646035 0.003556853 0.005749224 -0.004823020 -0.002725822 0.007727065 -0.004466329 0.003864699 0.000547737 -0.008659019 0.002338580 -0.003517678 0.003427715 0.064475625 0.010332756 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -804.640215761970 -804.640246368158 -0.000030606187 -804.640246366258 0.000000001899 -804.640246443699 -0.000000077441 -804.640246495184 -0.000000051485 -804.640246500783 -0.000000005599 -804.640246500871 -0.000000000088 -804.640246500913 -0.000000000042 -804.640246500906 0.000000000008 -804.640246501 9 8.006763158923e+02 -4.190400017523e+03 1.428150777523e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 402653184 MDV= 166264567 LenX= 166264567 LenY= 166220862 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= 21736 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13233 0.85936 0.94547 0.90171 1.04045 1.22541 1.16272 0.22698 0.40816 0.36339 1.13236 0.85938 0.95264 0.89280 1.12042 1.06735 1.25697 0.34648 0.30758 0.50575 1.13254 0.85916 0.97546 0.85682 1.13230 1.21374 1.02790 0.29926 0.40266 0.35485 1.17422 0.81411 0.71853 0.73456 0.86130 0.90489 0.92971 0.09689 0.20276 0.27438 1.17446 0.81397 0.76079 0.40079 0.88854 0.90866 0.76267 -0.09033 -0.26402 0.12798 1.17437 0.81403 0.75158 0.39615 0.86791 0.81650 0.90350 -0.03820 0.09331 -0.28500 1.17438 0.81403 0.75004 0.56605 0.90271 0.92459 0.79000 0.08740 0.20951 0.22348 1.17437 0.81399 0.75007 0.56570 0.91961 0.91229 0.78635 0.11171 0.09176 0.24142 1.17439 0.81402 0.75140 0.55267 0.89047 0.80594 0.91594 0.14333 0.18520 0.11728 1.17440 0.81401 0.74941 0.57446 0.87640 0.80952 0.92352 0.12900 0.21721 0.19082 1.17433 0.81399 0.75392 0.44609 0.87601 0.91671 0.82546 -0.06834 -0.15123 0.16557 1.17441 0.81398 0.75399 0.57221 0.92507 0.91022 0.76744 0.14075 0.08218 0.21253 1.17440 0.81399 0.75401 0.57352 0.90096 0.94298 0.76022 0.02735 0.18582 0.19449 1.17435 0.81410 0.74957 0.54954 0.87657 0.82642 0.92398 0.07720 0.19953 0.16058 1.17431 0.81413 0.74504 0.53023 0.90006 0.83598 0.90119 0.15458 0.21359 0.08293 1.17448 0.81403 0.77605 0.32693 0.79733 0.79259 0.93608 -0.00961 0.13356 -0.05396 1.17465 0.81385 0.80713 0.23742 0.91055 0.78247 0.74492 0.14318 0.10695 0.16913 1.17435 0.81432 0.74825 0.68660 0.82186 0.95156 0.86161 0.13466 0.19269 0.15192 0.51051 0.26185 0.50936 0.25898 0.51556 0.24605 0.51397 0.23510 0.51519 0.24322 0.51653 0.25328 0.51070 0.21955 0.51184 0.21557 0.51158 0.23789 0.51574 0.24437 0.51302 0.24108 0.51174 0.26805 0.51170 0.26774 0.47288 0.14431 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 24 25 26 27 28 29 30 31 32 O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.265973 -0.441737 -0.254695 -0.711349 0.516492 0.505861 -0.442179 -0.367270 -0.350639 -0.458748 0.247490 -0.352765 -0.327742 -0.351835 -0.352030 0.312529 0.109759 -0.537821 0.227641 0.231660 0.238394 0.250930 0.241593 0.230189 0.269751 0.272593 0.250531 0.239883 0.245901 0.220215 0.220563 0.382809 0.00000 1.38500683e+00 2.15402242e-01 -8.92112856e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5203 0.5475 -2.2675 4.2231 -102.4749 -97.9497 -103.3719 -2.9325 -5.8600 -1.0613 -1.2094 3.3158 -2.1064 -2.9325 -5.8600 -1.0613 175.3792 -12.0382 6.8839 -21.5847 110.5319 -68.1330 17.1584 -2.6138 3.0229 -14.1680 -7745.2762 -910.0184 -468.2326 -491.1884 111.5723 -293.9709 -55.5000 175.8411 -24.1223 -1324.7661 -1517.9407 -244.3437 -20.4886 15.9910 -110.4169 0 -804.6402465 5.483E-9 1.378E-5 -0.8991318,2.4652018,-1.5660699,-2.1802138,-4.356802,-0.789061 C01 [X(C15H14O3)] 1.3850068 0.2154022 -0.8921129 @ 0.000003831 0.000012845 0.000001448 -0.000003496 -0.000028014 0.000009949 -0.000002131 0.000003577 0.000008564 -0.000002802 0.000027624 0.000016105 -0.000004391 -0.000052388 0.000015639 0.000003753 -0.000017669 -0.000026530 0.000034514 0.000010654 -0.000007089 -0.000026235 0.000027198 -0.000003126 0.000015867 0.000015478 0.000019033 -0.000015685 -0.000008919 0.000008659 -0.000003868 -0.000032359 0.000020348 -0.000027577 0.000026768 0.000004229 0.000033929 0.000010736 -0.000014288 -0.000014557 -0.000006706 0.000008195 0.000007102 0.000007563 0.000002353 -0.000001862 -0.000014120 -0.000023708 0.000008314 0.000030381 -0.000021636 -0.000000865 -0.000007183 -0.000004843 0.000002643 0.000001673 0.000003577 -0.000000113 -0.000004866 0.000001510 -0.000008439 0.000000469 0.000007639 0.000003247 -0.000006140 0.000000345 -0.000001151 0.000004586 -0.000005318 0.000001803 -0.000003184 0.000000977 0.000004484 0.000000701 0.000005948 -0.000004314 -0.000005381 -0.000000147 0.000005341 0.000007499 -0.000006109 -0.000004518 -0.000004671 -0.000001814 -0.000002952 -0.000002420 -0.000007689 0.000002993 -0.000001850 -0.000005634 -0.000001318 0.000001682 -0.000005247 -0.000001546 0.000006436 -0.000001341 228.1586999999999 AuxInfo=1/0/N:18,7,8,9,10,12,13,14,15,4,5,6,11,16,17,2,3,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:32OOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s5;s6;s6;;s7s11;s8s11;s9;s10;s1s14s15;s2s3s11;s1;s4;s4;s7;s8;s9;s10;s12;s13;s14;s15;s18;s18;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000257987 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C15H14O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 228.1586999999999 0 1 AuxInfo=1/0/N:18,7,8,9,10,12,13,14,15,4,5,6,11,16,17,2,3,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:32OOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s5;s6;s6;;s7s11;s8s11;s9;s10;s1s14s15;s2s3s11;s1;s4;s4;s7;s8;s9;s10;s12;s13;s14;s15;s18;s18;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2286.inp" -scrdir="/scratch/" chk=000257987-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 000257987 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000125 0.000039 0.058128 0.019060 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.479703e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1156.9326935651 208 488 208 64 64 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 32 32 32 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 0 0 0 0 0 0 0 0 0 228.1586999999999 AuxInfo=1/0/N:18,7,8,9,10,12,13,14,15,4,5,6,11,16,17,2,3,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:32OOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s5;s6;s6;;s7s11;s8s11;s9;s10;s1s14s15;s2s3s11;s1;s4;s4;s7;s8;s9;s10;s12;s13;s14;s15;s18;s18;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.039693 0.000000 10.939507 2.321528 0.000000 5.777007 6.562846 6.652765 0.000000 6.580421 5.068954 5.153416 1.528056 0.000000 4.251430 7.190379 7.596891 1.526476 2.580796 0.000000 7.765048 4.854956 4.313168 2.558612 1.419632 3.784458 0.000000 6.506338 4.191969 4.891339 2.567282 1.420529 3.074214 2.441230 0.000000 3.685504 7.214168 7.624150 2.565688 3.146144 1.422564 4.149168 3.490031 0.000000 3.763572 8.133856 8.752138 2.560877 3.723735 1.413072 5.013705 3.981198 2.430112 0.000000 8.663006 2.407198 2.444919 4.375574 2.848043 5.233786 2.447882 2.448659 5.384496 6.331620 0.000000 8.721330 3.711742 2.906439 3.858375 2.460778 4.961112 1.407965 2.823135 5.166924 6.176772 1.418582 0.000000 7.617445 2.784463 3.714170 3.863568 2.460701 4.440503 2.822561 1.407510 4.652351 5.368310 1.419807 2.452350 0.000000 2.385090 8.156447 8.770711 3.862460 4.487349 2.464136 5.531037 4.600999 1.404912 2.814638 6.554694 6.475305 5.698439 0.000000 2.498872 8.995454 9.785050 3.871143 4.924333 2.470674 6.222584 4.997144 2.824811 1.415644 7.369027 7.323915 6.310865 2.453391 0.000000 1.404346 9.003883 9.790961 4.376635 5.231220 2.850491 6.435763 5.255174 2.444181 2.442592 7.463846 7.449363 6.452400 1.418808 1.415517 0.000000 9.918891 1.407155 1.256130 5.858998 4.331697 6.687266 3.790704 3.823221 6.743413 7.769514 1.484203 2.492407 2.542009 7.840964 8.755938 8.785587 0.000000 1.464284 11.065424 12.080121 6.653584 7.570949 5.155240 8.836290 7.451416 4.894569 4.304552 9.737912 9.833854 8.605325 3.725619 2.890069 2.451860 11.011686 0.000000 6.214697 7.165287 6.918149 1.108358 2.151893 2.169020 2.617380 3.449171 2.927557 3.216267 4.841618 4.020995 4.608001 4.228751 4.446623 4.849939 6.289963 7.138982 0.000000 6.242430 6.930213 7.086382 1.108975 2.154214 2.153742 3.131094 2.981056 3.459549 2.617470 4.824277 4.364325 4.256357 4.617598 4.031819 4.847597 6.278705 6.916110 1.769050 0.000000 8.091178 5.831785 4.976149 2.755828 2.178739 4.065231 1.096741 3.436078 4.448068 5.292792 3.439894 2.170610 3.919298 5.843703 6.526410 6.754930 4.662063 9.161910 2.358904 3.299423 0.000000 5.781030 4.833548 5.851697 2.765782 2.176360 2.796306 3.433460 1.095686 3.280694 3.385028 3.441446 3.918756 2.172005 4.159885 4.252719 4.582844 4.710496 6.612876 3.808600 3.041217 4.340428 0.000000 4.548562 6.716252 6.916163 2.768516 2.942525 2.181884 3.634941 3.394164 1.096560 3.426402 4.845252 4.535689 4.345150 2.163976 3.921331 3.434301 6.136993 5.854136 2.929575 3.828973 3.911028 3.494923 0.000000 4.660066 8.391163 8.994706 2.764017 3.972397 2.173478 5.234049 4.257257 3.428363 1.097317 6.584772 6.409432 5.635455 3.911926 2.169790 3.431715 8.021133 4.956259 3.428939 2.355099 5.478564 3.675152 4.338767 0.000000 9.671428 4.053589 2.572722 4.744462 3.459295 5.907158 2.187376 3.918002 6.058479 7.157166 2.168449 1.095039 3.436993 7.372722 8.317416 8.408444 2.670326 10.820898 4.718605 5.235464 2.519377 5.013606 5.333290 7.377352 0.000000 7.848667 2.417191 4.014467 4.746115 3.454863 5.117428 3.916129 2.180612 5.266015 5.887280 2.173661 3.438851 1.093628 6.131642 6.685590 6.793277 2.759052 8.774039 5.581365 5.069588 5.012857 2.513756 5.041762 6.153955 4.331259 0.000000 2.561193 8.439257 9.038053 4.750257 5.197709 3.462770 6.100822 5.259203 2.186122 3.908784 6.972168 6.924464 6.193351 1.094326 3.434994 2.166987 8.154208 4.022223 5.023177 5.597652 6.407589 4.893843 2.513420 5.006010 7.757239 6.571777 0.000000 2.792520 9.809839 10.696575 4.734554 5.828396 3.452209 7.154652 5.839364 3.918802 2.174310 8.260780 8.258359 7.143404 3.453407 1.094148 2.192407 9.636793 2.589972 5.318435 4.696321 7.453861 5.011301 5.015339 2.484521 9.266313 7.445438 4.347380 0.000000 2.048248 11.812573 12.870514 7.650795 8.514655 6.134853 9.750982 8.356537 5.717144 5.370594 10.578048 10.707286 9.449383 4.433078 3.962619 3.328816 11.805331 1.099847 8.105928 7.970505 10.080781 7.523555 6.596756 6.052706 11.680544 9.568370 4.488846 3.683797 0.000000 2.133695 10.738879 11.916026 6.659392 7.493352 5.212939 8.832854 7.211994 5.130074 4.235132 9.551034 9.769736 8.326224 4.098596 2.879777 2.778838 10.791318 1.107681 7.289642 6.809186 9.257294 6.274519 6.129110 4.753823 10.801973 8.393549 4.522664 2.384718 1.804721 0.000000 2.133416 11.603942 12.485341 6.635431 7.730486 5.200862 8.970896 7.779110 5.120291 4.225194 10.107947 10.075674 9.026026 4.091775 2.872917 2.773104 11.449904 1.107667 7.017393 6.804983 9.186453 6.985358 6.121167 4.744163 11.040253 9.293017 4.517896 2.382905 1.804866 1.809575 0.000000 10.965855 0.994564 2.375780 7.519213 6.011972 8.170023 5.685297 5.181655 8.156863 9.127249 3.257627 4.443378 3.774658 9.083458 9.979659 9.957792 1.963052 12.004136 8.079838 7.884647 6.605812 5.824956 7.613644 9.382211 4.591112 3.382101 9.315770 10.794358 12.726702 11.674051 12.565579 0.000000 C15H14O3 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 0 0 0 0 0 0 0 0 0 228.1586999999999 AuxInfo=1/0/N:18,7,8,9,10,12,13,14,15,4,5,6,11,16,17,2,3,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:32OOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s5;s6;s6;;s7s11;s8s11;s9;s10;s1s14s15;s2s3s11;s1;s4;s4;s7;s8;s9;s10;s12;s13;s14;s15;s18;s18;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1323576 0.1458853 0.1380034 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= 9316 NPrTT= 48006 LenC2= 7879 LenP2D= 25795. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 6.38D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 199 199 199 199 199 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -804.342629416821 -804.440235699474 -0.097606282653 -804.496978433670 -0.056742734196 -803.960849056881 0.536129376788 -804.592505911809 -0.631656854927 -804.626176357865 -0.033670446056 -804.639760074325 -0.013583716460 -804.640253087626 -0.000493013301 -804.640284217869 -0.000031130244 -804.640292861861 -0.000008643992 -804.640269895818 0.000022966043 -804.640270127096 -0.000000231278 -804.640270229920 -0.000000102824 -804.640270470417 -0.000000240498 -804.640270508220 -0.000000037802 -804.640270509125 -0.000000000905 -804.640270509224 -0.000000000099 -804.640270509223 0.000000000001 -804.640270509 18 8.006760828779e+02 -4.190399491972e+03 1.428150445019e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953522. IVT= 151246 IEndB= 151246 NGot= 402653184 MDV= 166264223 LenX= 166264223 LenY= 166220518 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= 21736 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240811866. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 9.31D-15 1.01D-09 XBig12= 4.99D+02 9.97D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 9.31D-15 1.01D-09 XBig12= 1.51D+02 2.30D+00. 96 vectors produced by pass 2 Test12= 9.31D-15 1.01D-09 XBig12= 8.01D-01 1.25D-01. 96 vectors produced by pass 3 Test12= 9.31D-15 1.01D-09 XBig12= 5.86D-04 2.36D-03. 71 vectors produced by pass 4 Test12= 9.31D-15 1.01D-09 XBig12= 9.21D-08 4.61D-05. 12 vectors produced by pass 5 Test12= 9.31D-15 1.01D-09 XBig12= 7.13D-12 2.40D-07. 3 vectors produced by pass 6 Test12= 9.31D-15 1.01D-09 XBig12= 1.93D-15 2.70D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 470 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 262.888 5.952 146.580 21.818 3.263 121.012 429.555 24.756 291.859 62.989 9.047 246.550 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1779.200S 2018-02-22T14:29:58.000+01:00 -18.80688 -18.79426 -18.76115 -10.03438 -9.96624 -9.95342 -9.92966 -9.92817 -9.91783 -9.91721 -9.91438 -9.91426 -9.91312 -9.91168 -9.91049 -9.90974 -9.90722 -9.90493 -1.01130 -0.96962 -0.93020 -0.79465 -0.77960 -0.72925 -0.69358 -0.68514 -0.68047 -0.65406 -0.62138 -0.58234 -0.55928 -0.55590 -0.53338 -0.51797 -0.48266 -0.47736 -0.43872 -0.43333 -0.42672 -0.41488 -0.40746 -0.40204 -0.39953 -0.39559 -0.39066 -0.38313 -0.38074 -0.37653 -0.35716 -0.34327 -0.33642 -0.33009 -0.32342 -0.31735 -0.30926 -0.30090 -0.28127 -0.27432 -0.27190 -0.23729 -0.23371 -0.23100 -0.22732 -0.19243 -0.08784 -0.04984 -0.03835 -0.02915 0.00176 0.04151 0.04209 0.08479 0.08764 0.09218 0.09394 0.09852 0.11169 0.13332 0.13823 0.14341 0.14476 0.14838 0.15184 0.15312 0.16394 0.16551 0.16882 0.17673 0.18298 0.19004 0.19820 0.20691 0.21598 0.22558 0.22887 0.23232 0.24881 0.25532 0.27118 0.27326 0.28541 0.28785 0.29284 0.29931 0.31089 0.31331 0.32948 0.33170 0.33367 0.34244 0.34771 0.35035 0.35583 0.35943 0.37458 0.38405 0.38513 0.39145 0.39533 0.40219 0.41061 0.41226 0.41748 0.41966 0.42749 0.43198 0.43681 0.44263 0.45059 0.45583 0.47104 0.48995 0.49231 0.51533 0.52760 0.53651 0.54787 0.58520 0.59910 0.60694 0.61737 0.62838 0.63895 0.64681 0.65645 0.66635 0.68639 0.70506 0.72279 0.73254 0.74443 0.77734 0.78683 0.79370 0.81234 0.81491 0.83517 0.84522 0.86117 0.88054 0.90646 0.92125 0.93779 0.94820 0.96934 0.97495 0.99402 1.00661 1.03030 1.03729 1.05036 1.05433 1.05912 1.08465 1.09049 1.10858 1.12571 1.16113 1.19636 1.21174 1.27002 1.28541 1.37294 1.37842 1.40175 1.47239 1.48089 1.57954 1.72614 1.78736 22.25758 22.34235 22.47569 22.50940 22.53359 22.56903 22.57221 22.57540 22.62952 22.64649 22.68556 22.71832 22.73009 22.77466 22.78165 41.46294 41.54674 41.55745 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 24 25 26 27 28 29 30 31 32 O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.265911 -0.441733 -0.254707 -0.711221 0.516514 0.505600 -0.442164 -0.367335 -0.350426 -0.458630 0.247477 -0.352870 -0.327654 -0.351779 -0.351964 0.312252 0.109797 -0.537778 0.227625 0.231658 0.238395 0.250951 0.241568 0.230138 0.269763 0.272565 0.250504 0.239893 0.245891 0.220210 0.220570 0.382802 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O C C C C C C C C C C C C C C C -0.265911 -0.058931 -0.254707 -0.251938 0.516514 0.505600 -0.203770 -0.116384 -0.108858 -0.228492 0.247477 -0.083106 -0.055088 -0.101276 -0.112070 0.312252 0.109797 0.148893 0.00000 -1.43645834e+00 6.96637322e-02 -8.31886948e-01 2.62888321e+02 5.95227728e+00 1.46579748e+02 2.18175867e+01 3.26276121e+00 1.21011531e+02 -6.3889 -2.0416 -0.0007 -0.0005 -0.0002 6.4051 20.8276 25.7926 38.9882 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 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|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 20.7479 25.6243 38.9720 75.0132 86.7258 101.7515 141.6888 171.0783 200.1325 232.9318 257.9871 284.9217 309.4823 331.5518 387.9577 406.0736 415.4953 430.4608 476.1565 483.0540 510.1362 539.7894 584.5786 596.9093 631.0421 632.4078 683.1371 696.9272 722.6871 730.1622 761.5310 799.9139 817.7660 829.0325 834.1978 863.4987 863.7829 927.3031 950.4273 968.9501 988.7984 991.1185 997.1234 1001.1252 1004.1463 1024.0188 1111.1381 1112.6323 1117.8810 1149.4624 1156.7990 1181.4691 1183.9920 1194.6032 1196.4000 1220.1118 1232.2643 1283.6661 1309.4569 1318.7048 1322.2745 1382.7600 1388.0791 1413.5956 1418.3116 1436.4362 1456.7051 1466.2724 1473.1273 1501.2430 1503.6067 1574.5833 1585.4219 1620.0289 1625.1960 1641.9234 2958.0474 2968.0164 3013.8678 3045.3717 3118.0477 3124.8442 3126.3553 3128.3812 3138.6782 3160.1405 3160.3291 3165.8234 3175.8278 3532.4845 4.9342 4.3999 5.0550 6.2228 3.6728 5.4629 5.0838 5.0856 3.2465 1.1961 5.4217 4.4558 3.4601 2.9252 5.7678 2.8497 2.9754 3.8863 3.2529 5.4120 2.9131 4.4806 1.6728 2.2001 6.9077 6.6386 4.0015 3.4258 4.4797 3.1799 4.1586 2.8133 1.5357 4.6987 1.5581 1.6259 1.3500 1.5248 1.6628 1.3792 4.9903 1.5793 1.3828 4.4477 2.8355 2.7566 1.3770 1.2650 1.3487 1.7280 1.3372 1.2311 1.1487 1.4068 2.0877 1.9254 3.9678 1.5832 1.3125 2.1568 1.8073 4.4963 4.9426 3.1956 3.3094 1.1695 1.1103 1.0502 1.0753 2.6048 2.4343 7.2406 6.9001 6.3100 6.4006 8.5614 1.0331 1.0596 1.1000 1.1039 1.0895 1.0991 1.0892 1.0893 1.0897 1.0952 1.0937 1.0955 1.0952 1.0641 0.0013 0.0017 0.0045 0.0206 0.0163 0.0333 0.0601 0.0877 0.0766 0.0382 0.2126 0.2131 0.1953 0.1895 0.5115 0.2769 0.3026 0.4243 0.4345 0.7440 0.4467 0.7692 0.3368 0.4619 1.6207 1.5643 1.1002 0.9804 1.3785 0.9988 1.4209 1.0606 0.6051 1.9027 0.6388 0.7143 0.5935 0.7725 0.8850 0.7629 2.8747 0.9140 0.8100 2.6264 1.6845 1.7031 1.0017 0.9227 0.9930 1.3452 1.0543 1.0124 0.9488 1.1829 1.7607 1.6888 3.5498 1.5370 1.3259 2.2098 1.8618 5.0653 5.6109 3.7623 3.9223 1.4217 1.3882 1.3304 1.3748 3.4588 3.2427 10.5769 10.2186 9.7573 9.9605 13.5989 5.3258 5.4996 5.8868 6.0319 6.2406 6.3236 6.2723 6.2813 6.3247 6.4443 6.4358 6.4689 6.5080 7.8234 0.3320 0.4915 0.4639 0.7791 4.3822 0.6971 1.4394 2.2969 2.1028 0.1275 0.2626 2.6597 0.0304 3.3154 14.8138 0.6043 0.0641 5.2688 22.8297 14.9255 21.4517 31.2871 74.7535 25.6747 1.4749 1.2883 43.9914 37.3648 5.4547 16.2967 18.7194 30.3907 8.4065 2.1569 50.5463 17.7425 6.1116 8.3902 8.5362 0.7609 38.1719 5.4902 0.4106 192.1145 20.0635 103.1547 12.4700 0.5989 11.6552 130.7160 1.6039 56.4367 14.1343 0.9893 0.7802 47.7359 144.6987 3.1351 5.4556 78.7122 38.3673 9.7614 5.3708 17.8135 4.4545 9.7758 15.3935 13.4660 59.7931 34.5010 115.3986 13.2987 17.0846 68.9956 55.9842 338.0367 72.6778 26.7949 12.1198 49.8459 20.2094 22.5837 11.6000 13.0414 8.0437 6.6707 16.2999 3.8884 1.4922 45.5971 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.04 0.00 0.08 0.05 0.06 -0.06 -0.08 -0.06 0.24 0.00 -0.01 -0.14 0.00 0.00 -0.10 0.01 -0.02 -0.09 -0.07 -0.05 0.06 0.06 0.06 -0.21 0.08 -0.05 -0.10 -0.06 0.02 -0.02 -0.01 0.00 0.01 -0.07 -0.06 0.12 0.06 0.06 -0.16 0.09 -0.04 -0.04 -0.05 0.03 0.04 0.02 0.00 0.03 -0.02 -0.01 0.08 -0.03 0.05 0.16 -0.01 0.02 -0.18 -0.02 -0.06 -0.16 -0.12 -0.10 0.15 0.11 0.10 -0.34 0.13 -0.08 -0.15 -0.12 0.05 -0.01 -0.13 -0.10 0.25 0.11 0.11 -0.25 0.15 -0.07 -0.05 -0.10 0.06 0.10 -0.01 0.04 0.20 -0.11 0.08 0.13 -0.03 0.06 0.23 0.04 0.05 0.00 -0.09 0.03 -0.02 0.10 0.03 0.07 0.08 0.13 -0.05 0.00 -0.09 -0.01 0.01 -0.07 0.01 -0.01 -0.09 -0.02 0.01 -0.01 -0.04 0.03 -0.09 0.07 0.02 -0.19 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