Gaussian 09 GINC-KIMIK2070 CBGUSER 000183427 EM64L-G09RevD.01 15-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 261.19870959999986 0 1 AuxInfo=1/0/N:16,14,13,11,12,10,9,7,6,15,8,17,18,2,3,4,5,1/E:(14,15,16)/CRV:12.3,17.1/rA:41SFFFO1CCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s7;s9;s8;s10;s12;s11;s1;s13;s5s15;s2s3s4s17;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17204.inp" -scrdir="/scratch/" chk=000183427.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 000183427 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 32 19 19 19 16 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 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 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 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 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 R34 R35 R36 R37 R38 R39 R40 1 1 2 3 4 5 6 6 6 6 7 7 7 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 8 15 18 18 18 17 7 8 19 20 9 21 22 11 23 10 24 25 12 26 27 14 28 29 13 30 31 16 32 33 34 35 36 17 37 38 39 40 41 18 1.8404 1.8097 1.3426 1.3363 1.3369 1.1977 1.5347 1.5288 1.1115 1.1103 1.535 1.1087 1.1075 1.5281 1.1168 1.5348 1.1069 1.1073 1.5344 1.1075 1.1072 1.5248 1.1127 1.1108 1.5353 1.107 1.1068 1.5271 1.1076 1.1077 1.0963 1.0978 1.0963 1.4912 1.1141 1.1089 1.0958 1.0958 1.0959 1.5677 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 8 7 7 7 8 8 19 6 6 6 9 9 21 1 1 1 6 6 11 7 7 7 10 10 24 9 9 9 12 12 26 8 8 8 14 14 28 10 10 10 13 13 30 12 12 12 16 16 32 11 11 11 34 34 35 1 1 1 17 17 37 13 13 13 39 39 40 5 5 15 2 2 2 3 3 4 1 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 15 8 19 20 19 20 20 9 21 22 21 22 22 6 11 23 11 23 23 10 24 25 24 25 25 12 26 27 26 27 27 14 28 29 28 29 29 13 30 31 30 31 31 16 32 33 32 33 33 34 35 36 35 36 36 17 37 38 37 38 38 39 40 41 40 41 41 15 18 18 3 4 17 4 17 17 104.8665 112.7831 109.3541 109.9492 108.6044 111.1328 104.6793 111.1286 110.4078 110.1859 109.6127 109.8259 105.5304 104.2813 111.0875 108.5803 113.7834 110.0046 108.9383 111.2761 110.0642 109.9176 109.8005 109.764 105.8766 111.4339 109.8611 109.9192 109.8713 109.8915 105.7057 114.9104 108.4289 109.7188 109.0853 109.4375 104.7645 111.4502 109.974 110.004 109.7478 109.7662 105.7406 111.7188 109.8737 109.8534 109.7157 109.7062 105.8016 111.8679 112.0607 111.0598 106.9718 107.2582 107.3507 105.4468 108.956 112.7336 110.8314 113.3108 105.5863 111.6319 111.1623 111.6152 107.4132 107.3923 107.3965 126.2279 118.5822 115.1854 104.8116 104.3886 114.1317 104.9924 114.5472 112.9362 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 15 15 15 8 8 8 8 8 8 19 19 19 20 20 20 7 7 7 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 1 1 1 6 6 6 23 23 23 7 7 7 24 24 24 25 25 25 9 9 9 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 10 10 10 30 30 30 31 31 31 12 12 12 32 32 32 33 33 33 1 1 37 37 38 38 5 5 5 15 15 15 1 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 8 8 8 15 15 15 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 6 11 23 17 37 38 9 21 22 9 21 22 9 21 22 1 11 23 1 11 23 1 11 23 10 24 25 10 24 25 10 24 25 14 28 29 14 28 29 14 28 29 12 26 27 12 26 27 12 26 27 13 30 31 13 30 31 13 30 31 34 35 36 34 35 36 34 35 36 16 32 33 16 32 33 16 32 33 39 40 41 39 40 41 39 40 41 5 18 5 18 5 18 2 3 4 2 3 4 -178.3914 -55.4236 64.3515 -116.0242 124.9627 8.0945 -175.0216 63.1264 -53.0515 -54.0717 -175.9237 67.8984 60.3359 -61.5161 -177.694 -74.5668 164.2415 41.7017 164.057 42.8653 -79.6746 49.426 -71.7657 165.6945 -179.7167 58.3295 -57.9093 -57.4027 -179.3566 64.4046 58.1041 -63.8498 179.9114 -61.0416 176.6314 62.7535 56.2726 -66.0545 -179.9324 179.3967 57.0696 -56.8083 -179.9819 58.0081 -57.9063 -57.8752 -179.8851 64.2004 58.1216 -63.8883 -179.8028 -179.9683 -58.026 58.0455 -57.9642 63.9781 -179.9504 57.9402 179.8824 -64.0461 -63.1602 56.9741 177.031 58.8121 178.9465 -60.9966 172.8956 -66.97 53.0869 -179.9922 -57.979 58.0208 57.9348 179.948 -64.0521 -57.8686 64.1446 -179.8556 60.0976 -179.9861 -60.1023 -62.0064 57.9099 177.7936 -177.8308 -57.9145 61.9692 -115.0269 64.1823 2.7303 -178.0605 121.2189 -59.5719 -128.7218 110.4438 -9.6937 52.0046 -68.8298 171.0328 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 225 246 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 41 41 41 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= 12561 NPrTT= 61871 LenC2= 10422 LenP2D= 31838. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.48D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 225 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00174 0.00290 0.00299 0.00303 0.00306 0.00311 0.00388 0.00405 0.00412 0.00437 0.00725 0.01025 0.01256 0.02724 0.03351 0.03395 0.03405 0.03418 0.03449 0.03458 0.03479 0.03858 0.04630 0.04765 0.04771 0.04775 0.04781 0.04796 0.04812 0.04864 0.05480 0.05526 0.05557 0.05629 0.06772 0.07848 0.08008 0.08346 0.08352 0.08391 0.08415 0.08446 0.08587 0.08752 0.09824 0.10759 0.10944 0.12194 0.12229 0.12253 0.12272 0.12295 0.12397 0.12477 0.13523 0.15769 0.15976 0.15990 0.15997 0.16001 0.16012 0.17079 0.17867 0.19133 0.20099 0.21213 0.21880 0.21900 0.21906 0.21970 0.22095 0.22719 0.23599 0.24200 0.24782 0.25212 0.25414 0.26867 0.28503 0.28931 0.28970 0.28986 0.29018 0.29312 0.29669 0.29811 0.30116 0.31390 0.31993 0.32196 0.32339 0.32382 0.32518 0.32643 0.32729 0.32783 0.32840 0.32851 0.32857 0.32865 0.32895 0.32903 0.32925 0.32937 0.33132 0.33492 0.33949 0.34035 0.34118 0.34132 0.34144 0.34151 0.36034 0.41294 0.50755 0.56987 1.01424 RFO step: Lambda=-1.59674206D-07. 1 2 0.00119673 0.00000083 0.00000062 0.00000004 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 R34 R35 R36 R37 R38 R39 R40 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 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 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 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 3.65208 3.61137 2.68877 2.65933 2.65772 2.36366 2.91898 2.91986 2.09897 2.09502 2.92004 2.09286 2.09747 2.91978 2.08810 2.91996 2.09873 2.09827 2.92030 2.09732 2.09793 2.91568 2.09908 2.09573 2.92092 2.09840 2.09848 2.91789 2.09612 2.09594 2.08719 2.08840 2.08758 2.85017 2.07640 2.07983 2.09118 2.08931 2.09116 2.96328 1.77226 1.99184 1.90799 1.91702 1.87023 1.92216 1.84853 1.97023 1.91038 1.90516 1.91053 1.90950 1.85444 1.86797 1.93210 1.82333 2.00207 1.90906 1.92021 1.96969 1.91422 1.90782 1.90768 1.90569 1.85521 1.97965 1.90499 1.90696 1.90733 1.90769 1.85295 2.00883 1.86913 1.90750 1.91192 1.90958 1.85001 1.97649 1.90833 1.91022 1.90503 1.90580 1.85397 1.97188 1.90535 1.90446 1.91224 1.91228 1.85387 1.94737 1.93220 1.92970 1.88688 1.87898 1.88658 1.84960 1.89276 1.88448 1.92071 1.97295 1.93919 1.93711 1.94732 1.93659 1.88122 1.87769 1.88109 2.18018 2.05654 2.04611 1.86761 1.85697 1.96751 1.87293 1.96643 1.92639 2.74426 -1.34560 0.72070 -1.98907 2.23246 0.12961 3.13405 1.00141 -1.02157 -1.05532 3.09522 1.07224 0.96589 -1.16675 3.09346 -1.27095 2.86161 0.69477 2.89736 0.74673 -1.42011 0.89445 -1.25618 2.86017 3.13321 1.00184 -1.02573 -1.01742 3.13439 1.10682 1.00809 -1.12328 3.13233 -1.14471 3.00845 1.01177 0.97116 -1.15887 3.12764 3.13207 1.00205 -0.99463 3.12393 0.99289 -1.02632 -1.02421 3.12794 1.10873 0.99849 -1.13255 3.13143 -3.14126 -1.01290 1.01121 -1.01152 1.11684 3.14095 1.00939 3.13775 -1.12133 -1.09732 1.00498 3.09524 1.00946 3.11177 -1.08116 3.03048 -1.15040 0.93986 3.13544 -1.01542 1.00371 1.00524 3.13757 -1.12649 -1.01456 1.11777 3.13690 1.04405 -3.14069 -1.04277 -1.08441 1.01403 3.11195 -3.11179 -1.01336 1.08457 -1.77334 1.33902 0.26965 -2.90118 2.44914 -0.72169 -2.91747 1.24969 -0.84367 0.25124 -1.86479 2.32504 0.00007 -0.00001 0.00004 -0.00008 0.00004 0.00004 -0.00001 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00002 0.00003 0.00001 0.00001 0.00001 -0.00004 -0.00001 0.00008 -0.00002 -0.00003 -0.00003 -0.00002 0.00001 -0.00003 0.00001 0.00002 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00010 -0.00002 -0.00004 -0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00005 -0.00006 0.00003 0.00002 -0.00007 0.00004 -0.00007 0.00005 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 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0.00003 -0.00002 0.00001 0.00002 0.00002 -0.00001 -0.00004 0.00001 -0.00002 0.00004 0.00003 0.00008 0.00001 0.00003 -0.00013 -0.00002 -0.00002 0.00003 -0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00004 0.00000 0.00002 0.00002 0.00002 0.00009 0.00001 -0.00011 0.00005 -0.00003 -0.00002 0.00047 -0.00009 -0.00022 -0.00008 -0.00007 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00008 0.00021 -0.00012 0.00009 -0.00007 -0.00008 0.00019 -0.00022 0.00010 -0.00086 -0.00088 -0.00101 -0.00004 -0.00015 0.00002 0.00059 0.00052 0.00052 0.00042 0.00035 0.00035 0.00033 0.00026 0.00026 0.00024 0.00036 0.00042 0.00032 0.00044 0.00050 0.00044 0.00056 0.00062 0.00002 0.00008 0.00008 0.00003 0.00009 0.00009 0.00001 0.00007 0.00007 -0.00026 -0.00037 -0.00040 -0.00024 -0.00035 -0.00038 -0.00023 -0.00034 -0.00036 0.00053 0.00050 0.00048 0.00044 0.00041 0.00040 0.00046 0.00043 0.00041 -0.00024 -0.00022 -0.00019 -0.00023 -0.00020 -0.00018 -0.00019 -0.00016 -0.00014 -0.00035 -0.00021 -0.00029 -0.00020 -0.00007 -0.00015 -0.00028 -0.00015 -0.00023 0.00012 0.00011 0.00011 0.00009 0.00007 0.00007 0.00008 0.00006 0.00006 0.00006 0.00006 0.00007 0.00011 0.00011 0.00011 0.00006 0.00007 0.00007 -0.00099 -0.00061 -0.00087 -0.00050 -0.00098 -0.00061 -0.00050 -0.00040 -0.00056 -0.00084 -0.00074 -0.00091 0.00031 -0.00007 0.00010 -0.00016 0.00011 0.00003 -0.00004 -0.00011 0.00000 0.00002 -0.00001 0.00003 0.00003 0.00005 -0.00002 -0.00001 0.00002 0.00002 -0.00002 0.00002 0.00002 0.00008 -0.00001 -0.00002 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00002 0.00003 0.00006 -0.00002 -0.00005 0.00009 0.00004 0.00003 0.00004 -0.00018 0.00003 0.00031 -0.00006 -0.00006 -0.00022 0.00005 -0.00004 -0.00008 -0.00001 0.00006 0.00008 -0.00005 0.00000 0.00005 -0.00010 0.00011 -0.00003 0.00007 -0.00008 0.00010 -0.00009 0.00000 -0.00003 0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00002 -0.00002 0.00004 0.00004 0.00005 0.00003 0.00000 -0.00010 -0.00003 0.00002 0.00002 -0.00003 0.00000 -0.00002 0.00001 -0.00001 -0.00004 0.00000 0.00001 0.00002 0.00002 0.00009 0.00001 -0.00011 0.00005 -0.00003 -0.00001 0.00057 -0.00012 -0.00019 -0.00011 -0.00012 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00007 0.00021 -0.00014 0.00000 0.00000 -0.00020 0.00022 -0.00028 0.00028 -0.00015 -0.00021 -0.00030 0.00004 -0.00007 0.00011 0.00049 0.00045 0.00041 0.00036 0.00032 0.00028 0.00024 0.00020 0.00017 0.00039 0.00049 0.00057 0.00044 0.00054 0.00062 0.00058 0.00068 0.00076 0.00006 0.00009 0.00013 0.00005 0.00008 0.00012 0.00007 0.00010 0.00014 -0.00036 -0.00043 -0.00043 -0.00038 -0.00045 -0.00046 -0.00038 -0.00045 -0.00046 0.00051 0.00050 0.00046 0.00044 0.00044 0.00039 0.00044 0.00043 0.00039 -0.00016 -0.00014 -0.00013 -0.00016 -0.00014 -0.00013 -0.00011 -0.00008 -0.00007 -0.00037 -0.00024 -0.00032 -0.00027 -0.00014 -0.00022 -0.00036 -0.00023 -0.00031 0.00011 0.00009 0.00009 0.00007 0.00005 0.00006 0.00007 0.00005 0.00005 0.00000 0.00000 0.00000 0.00004 0.00004 0.00005 0.00000 0.00000 0.00001 -0.00076 -0.00060 -0.00064 -0.00048 -0.00082 -0.00066 -0.00087 -0.00052 -0.00081 -0.00101 -0.00066 -0.00095 3.65240 3.61130 2.68887 2.65917 2.65783 2.36368 2.91894 2.91975 2.09897 2.09504 2.92004 2.09289 2.09750 2.91983 2.08808 2.91995 2.09875 2.09829 2.92028 2.09735 2.09795 2.91576 2.09907 2.09571 2.92094 2.09841 2.09850 2.91789 2.09613 2.09595 2.08721 2.08842 2.08763 2.85015 2.07635 2.07992 2.09122 2.08933 2.09121 2.96310 1.77229 1.99215 1.90792 1.91696 1.87001 1.92221 1.84850 1.97015 1.91037 1.90522 1.91061 1.90945 1.85444 1.86802 1.93200 1.82343 2.00204 1.90913 1.92012 1.96980 1.91413 1.90783 1.90765 1.90568 1.85522 1.97962 1.90499 1.90694 1.90735 1.90767 1.85300 2.00887 1.86918 1.90754 1.91193 1.90948 1.84997 1.97651 1.90835 1.91019 1.90503 1.90578 1.85398 1.97187 1.90532 1.90446 1.91226 1.91230 1.85389 1.94745 1.93221 1.92959 1.88694 1.87895 1.88657 1.85017 1.89264 1.88429 1.92060 1.97284 1.93918 1.93709 1.94732 1.93658 1.88123 1.87770 1.88110 2.18011 2.05675 2.04598 1.86761 1.85697 1.96731 1.87316 1.96615 1.92668 2.74411 -1.34581 0.72040 -1.98903 2.23238 0.12972 3.13453 1.00186 -1.02116 -1.05497 3.09554 1.07252 0.96613 -1.16655 3.09362 -1.27056 2.86210 0.69534 2.89780 0.74727 -1.41949 0.89503 -1.25550 2.86093 3.13328 1.00194 -1.02560 -1.01737 3.13448 1.10694 1.00816 -1.12318 3.13247 -1.14506 3.00803 1.01134 0.97077 -1.15932 3.12718 3.13169 1.00160 -0.99509 3.12444 0.99339 -1.02586 -1.02376 3.12838 1.10913 0.99893 -1.13212 3.13181 -3.14142 -1.01304 1.01108 -1.01168 1.11670 3.14082 1.00928 3.13767 -1.12140 -1.09769 1.00475 3.09492 1.00919 3.11163 -1.08138 3.03012 -1.15063 0.93955 3.13555 -1.01533 1.00380 1.00531 3.13762 -1.12643 -1.01449 1.11782 3.13695 1.04405 -3.14070 -1.04277 -1.08437 1.01408 3.11200 -3.11179 -1.01335 1.08457 -1.77410 1.33841 0.26901 -2.90166 2.44832 -0.72235 -2.91833 1.24918 -0.84448 0.25023 -1.86544 2.32409 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000096 0.000019 0.005485 0.001197 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.001852e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 3 4 5 6 6 6 6 7 7 7 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 8 15 18 18 18 17 7 8 19 20 9 21 22 11 23 10 24 25 12 26 27 14 28 29 13 30 31 16 32 33 34 35 36 17 37 38 39 40 41 18 1.9326 1.9111 1.4228 1.4073 1.4064 1.2508 1.5447 1.5451 1.1107 1.1086 1.5452 1.1075 1.1099 1.5451 1.105 1.5452 1.1106 1.1104 1.5454 1.1099 1.1102 1.5429 1.1108 1.109 1.5457 1.1104 1.1105 1.5441 1.1092 1.1091 1.1045 1.1051 1.1047 1.5082 1.0988 1.1006 1.1066 1.1056 1.1066 1.5681 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 8 7 7 7 8 8 19 6 6 6 9 9 21 1 1 1 6 6 11 7 7 7 10 10 24 9 9 9 12 12 26 8 8 8 14 14 28 10 10 10 13 13 30 12 12 12 16 16 32 11 11 11 34 34 35 1 1 1 17 17 37 13 13 13 39 39 40 5 5 15 2 2 2 3 3 4 1 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 15 8 19 20 19 20 20 9 21 22 21 22 22 6 11 23 11 23 23 10 24 25 24 25 25 12 26 27 26 27 27 14 28 29 28 29 29 13 30 31 30 31 31 16 32 33 32 33 33 34 35 36 35 36 36 17 37 38 37 38 38 39 40 41 40 41 41 15 18 18 3 4 17 4 17 17 101.543 114.1241 109.3196 109.8372 107.1566 110.1317 105.913 112.8859 109.4568 109.1577 109.4656 109.4062 106.2513 107.0269 110.7012 104.4688 114.7102 109.3811 110.0199 112.855 109.6768 109.3103 109.3019 109.1879 106.2956 113.4254 109.148 109.2609 109.2818 109.3023 106.1663 115.0972 107.0933 109.2919 109.5451 109.411 105.9975 113.2446 109.3391 109.4473 109.15 109.1942 106.2245 112.9802 109.1688 109.1174 109.5634 109.5658 106.2191 111.5758 110.707 110.5636 108.1103 107.6576 108.093 105.9745 108.4472 107.973 110.0484 113.0419 111.1072 110.9883 111.5733 110.9585 107.786 107.5835 107.7787 124.9152 117.8311 117.2336 107.0063 106.3964 112.7301 107.3112 112.668 110.3743 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001 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 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 15 15 15 8 8 8 8 8 8 19 19 19 20 20 20 7 7 7 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 1 1 1 6 6 6 23 23 23 7 7 7 24 24 24 25 25 25 9 9 9 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 10 10 10 30 30 30 31 31 31 12 12 12 32 32 32 33 33 33 1 1 37 37 38 38 5 5 5 15 15 1 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 8 8 8 15 15 15 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 6 11 23 17 37 38 9 21 22 9 21 22 9 21 22 1 11 23 1 11 23 1 11 23 10 24 25 10 24 25 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-167.1585 71.6021 -48.3386 14.3948 -106.8446 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 261.19870959999986 AuxInfo=1/0/N:16,14,13,11,12,10,9,7,6,15,8,17,18,2,3,4,5,1/E:(14,15,16)/CRV:12.3,17.1/rA:41SFFFO1CCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s7;s9;s8;s10;s12;s11;s1;s13;s5s15;s2s3s4s17;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.662431 0.000000 2.855835 2.122672 0.000000 4.379849 2.117047 2.120684 0.000000 3.548312 3.384412 3.277962 2.674715 0.000000 2.666943 4.927209 4.089570 6.090843 6.071813 0.000000 3.237506 4.957747 3.644172 5.760636 6.212791 1.534696 0.000000 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41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 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433.7985 -42.2249 127.9468 -24.5724 -1950.2320 -1629.0215 -495.5836 30.2757 46.6133 142.5741 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 0 0 0 0 0 0 0 0 0 261.19870959999986 AuxInfo=1/0/N:16,14,13,11,12,10,9,7,6,15,8,17,18,2,3,4,5,1/E:(14,15,16)/CRV:12.3,17.1/rA:41SFFFO1CCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s7;s9;s8;s10;s12;s11;s1;s13;s5s15;s2s3s4s17;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.485985 0.000000 3.613959 2.275103 0.000000 4.777365 2.265430 2.266319 0.000000 3.570518 3.616091 3.043491 2.828690 0.000000 2.805556 4.219792 4.609474 6.171108 6.004578 0.000000 3.373968 3.961850 3.813763 5.674419 5.893442 1.544660 0.000000 1.932600 3.317180 4.214271 5.310293 5.026631 1.545124 2.593132 0.000000 4.706238 5.416447 4.991251 7.001330 7.232295 2.574908 1.545221 3.967669 0.000000 5.685970 5.816797 4.985616 7.054254 7.594084 3.955480 2.574875 5.167936 1.545174 0.000000 2.869371 4.353366 5.609643 6.358612 5.913017 2.602043 3.965657 1.545079 5.163173 6.498807 0.000000 7.050446 7.357610 6.462490 8.551900 9.040161 5.158334 3.961270 6.514914 2.583462 1.545354 7.742526 0.000000 8.156005 8.077392 6.951442 8.970705 9.679175 6.501997 5.155992 7.749064 3.965536 2.581209 9.064379 1.545685 0.000000 3.382647 5.723599 6.655073 7.600255 6.700036 3.131339 4.648109 2.605790 5.574047 7.036511 1.542909 8.108850 9.531275 0.000000 1.911054 2.827823 3.512479 3.675477 2.449246 4.295225 4.727804 2.977442 6.214064 7.012555 3.545790 8.488154 9.445749 4.416679 0.000000 9.510662 9.600517 8.476239 10.510791 11.149339 7.734512 6.500126 9.075447 5.159669 3.960121 10.316998 2.576215 1.544080 10.659316 10.893039 0.000000 2.741061 2.491504 2.477945 2.443873 1.250794 4.973027 4.939925 3.908696 6.373977 6.852893 4.822179 8.350850 9.092646 5.766514 1.508243 10.584416 0.000000 3.422705 1.422838 1.407259 1.406403 2.419673 4.824377 4.418264 3.986832 5.810092 6.053080 5.134594 7.579627 8.181702 6.310647 2.626468 9.714127 1.568099 0.000000 3.780759 4.802088 5.481499 6.908220 6.970818 1.110727 2.180579 2.152588 2.823053 4.254405 2.693242 5.300522 6.699540 3.197105 5.109876 7.840473 5.873517 5.624971 0.000000 2.881536 5.079876 5.189299 6.873061 6.291404 1.108638 2.185704 2.189894 2.790182 4.240851 2.961001 5.261798 6.674102 2.930101 4.645967 7.797908 5.392896 5.481674 1.771451 0.000000 2.914278 3.700595 3.021036 5.072745 5.053457 2.179949 1.107495 2.822886 2.180554 2.806647 4.325878 4.244753 5.271076 4.978003 4.249156 6.672464 4.238867 3.800197 3.094999 2.562189 0.000000 3.848488 3.403736 3.584937 5.210634 5.950192 2.177889 1.109934 2.828066 2.181602 2.802483 4.165785 4.252325 5.274656 5.139172 4.816350 6.684195 4.911901 4.094099 2.515727 3.097233 1.773842 0.000000 2.454185 2.376705 3.680889 4.534147 4.793800 2.177505 2.698843 1.104975 4.183603 5.162903 2.185680 6.603090 7.706228 3.546309 2.890328 9.106706 3.577122 3.315879 2.626004 3.084512 2.920277 2.493200 0.000000 5.353363 5.917348 5.831247 7.693514 8.073069 2.804468 2.185595 4.256021 1.110599 2.180704 5.222629 2.819249 4.259152 5.610009 6.823386 5.286944 7.122449 6.520472 2.596261 3.095452 3.099004 2.544967 4.460130 0.000000 4.722874 6.084520 5.490369 7.589290 7.426873 2.809378 2.180674 4.252512 1.110357 2.179045 5.354419 2.805836 4.249325 5.469246 6.429795 5.269615 6.667098 6.329584 3.167901 2.566962 2.532616 3.097058 4.709526 1.777177 0.000000 5.416194 5.621835 4.388527 6.559022 6.947440 4.237113 2.791543 5.276395 2.178157 1.109857 6.716021 2.180050 2.809887 7.254460 6.685444 4.247296 6.350017 5.598117 4.782027 4.444690 2.565571 3.108650 5.267532 3.094717 2.537245 0.000000 5.988471 5.463078 4.829208 6.701869 7.653090 4.244136 2.808529 5.293743 2.179860 1.110179 6.624295 2.180555 2.809384 7.370331 7.083012 4.250792 6.846196 5.834915 4.432307 4.775803 3.140359 2.578305 5.063655 2.531627 3.094792 1.774936 0.000000 3.837573 4.653878 6.129940 6.810726 6.752857 2.870854 4.172471 2.151748 5.251707 6.583580 1.110785 7.768760 9.097286 2.182004 4.410064 10.312760 5.590641 5.662506 2.533683 3.415932 4.760753 4.184873 2.465690 5.092178 5.579585 6.962207 6.590470 0.000000 3.014769 4.200959 5.671889 6.041418 5.519612 3.541794 4.756235 2.179314 6.080303 7.325826 1.109015 8.648191 9.905507 2.178952 3.072478 11.216276 4.461415 4.940917 3.732931 3.927111 4.962054 4.841933 2.496481 6.211742 6.307219 7.450708 7.384863 1.772782 0.000000 7.056539 7.857271 6.847983 9.032160 9.188200 5.278920 4.248365 6.689971 2.814734 2.181214 7.870169 1.110424 2.179051 8.036660 8.641337 2.799466 8.569368 7.977916 5.493877 5.146683 4.431829 4.785787 6.945599 3.148690 2.579805 2.535556 3.096759 7.994240 8.806996 0.000000 7.505898 7.746637 7.141282 9.139393 9.735311 5.284395 4.260230 6.704100 2.815698 2.182648 7.791906 1.110467 2.179657 8.140711 8.954133 2.804376 8.945576 8.148434 5.191389 5.434656 4.789038 4.460634 6.793168 2.595342 3.128879 3.097315 2.539414 7.672187 8.751600 1.776298 0.000000 8.370763 7.828628 6.843690 8.700013 9.728899 6.680610 5.276421 7.833363 4.251849 2.809695 9.153944 2.178400 1.109219 9.779025 9.499934 2.182100 9.090375 8.024694 6.812007 7.025079 5.457201 5.159135 7.640347 4.446207 4.782519 3.134835 2.581001 9.100885 9.948903 3.093208 2.532051 0.000000 7.964591 7.930331 6.529219 8.579112 9.174359 6.671478 5.261298 7.815599 4.247257 2.803596 9.215410 2.177664 1.109125 9.688354 9.199020 2.182060 8.713211 7.843663 7.040896 6.800916 5.140567 5.436291 7.769743 4.787187 4.440258 2.575094 3.124663 9.368801 9.991946 2.533962 3.093097 1.774198 0.000000 3.867331 6.210512 6.970584 8.163815 7.370881 2.856398 4.376394 2.912922 5.026566 6.549945 2.203134 7.470124 8.949730 1.104492 5.197761 9.976777 6.427946 6.824209 2.730192 2.463264 4.850461 4.974548 3.903693 4.945454 4.830058 6.874110 6.961945 2.528162 3.107388 7.340285 7.421367 9.253641 9.185233 0.000000 2.935705 5.817521 6.472887 7.463066 6.174243 3.442214 4.838566 2.859825 5.789709 7.193855 2.192649 8.281160 9.667175 1.105131 4.055452 10.807317 5.393067 6.158799 3.813569 3.025669 4.934461 5.457428 3.866592 6.013320 5.548127 7.255305 7.626134 3.105147 2.565236 8.112311 8.445223 9.992267 9.708370 1.788872 0.000000 4.328416 6.479612 7.601809 8.353026 7.439442 4.158469 5.687534 3.550741 6.590028 8.069693 2.190500 9.111553 10.552782 1.104697 5.086055 11.652793 6.521944 7.129702 4.061954 3.994223 6.058806 6.102286 4.364281 6.529831 6.496438 8.331411 8.366510 2.539459 2.484992 9.044001 9.075446 10.779913 10.749311 1.783384 1.788843 0.000000 2.487640 3.873042 4.437205 4.419806 2.615506 5.082269 5.657081 3.754416 7.096958 7.950766 4.013755 9.389911 10.374315 4.613854 1.098784 11.795090 2.149039 3.546558 5.887519 5.265598 5.151867 5.843579 3.845645 7.711705 7.196680 7.587476 8.094873 4.962451 3.387824 9.459216 9.872448 10.486929 10.092468 5.500415 4.077627 5.140395 0.000000 2.482231 2.486778 3.878176 3.752731 3.274966 4.249471 4.789360 2.775936 6.322615 7.175565 3.105861 8.671564 9.660285 4.244816 1.100598 11.117828 2.187590 2.811979 4.870809 4.786813 4.535099 4.690339 2.447994 6.782200 6.670997 6.993435 7.118689 3.785275 2.469848 8.923701 9.023680 9.619464 9.518857 5.074267 4.144253 4.799512 1.813734 0.000000 9.891108 9.933955 9.032603 11.020711 11.750324 7.860812 6.725625 9.252548 5.320806 4.285377 10.395985 2.843520 2.198359 10.726766 11.295955 1.106606 11.091976 10.194205 7.809809 7.957933 7.067687 6.855553 9.283875 5.213976 5.489979 4.814111 4.477697 10.282174 11.337224 3.161308 2.618677 2.548539 3.108536 9.984131 10.976021 11.668137 12.219167 11.431298 0.000000 10.314482 10.194765 8.965691 10.929525 11.688021 8.663557 7.353370 9.945159 6.099451 4.779985 11.237380 3.539986 2.204988 11.643197 11.608228 1.105613 11.183222 10.244266 8.805528 8.770653 7.450256 7.459545 9.906470 6.275323 6.260148 4.936036 4.938946 11.240291 12.098804 3.816509 3.820720 2.530926 2.530671 10.998517 11.771699 12.650976 12.522993 11.847873 1.787291 0.000000 9.547014 10.014303 8.794674 10.924403 11.291923 7.852477 6.713163 9.236880 5.316601 4.280855 10.449972 2.842488 2.197975 10.643113 11.041884 1.106596 10.782481 10.050875 8.011022 7.758940 6.824034 7.067325 9.390812 5.509012 5.192053 4.467020 4.813263 10.521066 11.374724 2.612260 3.167266 3.108329 2.548139 9.919845 10.715989 11.639174 11.879582 11.345672 1.785778 1.787200 0.000000 0.3950397 0.1571865 0.1226377 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= 224 224 224 224 224 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 12561 NPrTT= 61871 LenC2= 10451 LenP2D= 31795. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.53D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 225 225 225 225 225 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1280.30948682684 -1280.29659379678 0.012893030067 -1280.69059321667 -0.393999419893 -1280.70304111848 -0.012447901814 -1280.81404157745 -0.111000458967 -1280.81747026638 -0.003428688929 -1280.81776622129 -0.000295954914 -1280.81778466041 -0.000018439111 -1280.81784993625 -0.000065275841 -1280.81785031917 -0.000000382924 -1280.81785032343 -0.000000004260 -1280.81785066663 -0.000000343204 -1280.81785070817 -0.000000041533 -1280.81785070895 -0.000000000785 -1280.81785070894 0.000000000008 -1280.81785070898 -0.000000000039 -1280.81785071 16 1.276767879157e+03 -6.119854831165e+03 2.010186783984e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675788. IVT= 185708 IEndB= 185708 NGot= 402653184 MDV= 24466217 LenX= 24466217 LenY= 24411020 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.52735258e-01 -1.65098018e+00 5.49241348e-01 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 16 9 9 9 8 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 1 1 1 1 1 1 1 1 1 -0.020786062 -0.002273632 -0.032381164 0.018719628 -0.043705254 0.058702326 -0.070923032 0.006737497 -0.012624080 0.033791231 0.057873689 -0.009980725 0.047077278 0.037484281 -0.056542500 -0.006839563 -0.002473942 0.003970880 -0.002015602 -0.001444744 -0.002904275 -0.000957322 -0.003835236 0.020314917 0.003535147 0.004779416 0.000591145 -0.002625807 -0.004967251 -0.001198430 0.005389443 -0.005123733 0.010182595 0.001884319 0.005813230 0.000757729 -0.001088140 0.000117345 -0.000261524 -0.000082657 -0.005811351 -0.004671152 0.029285982 -0.017465527 -0.001546020 -0.004063935 0.004709137 -0.000003083 -0.031540733 -0.026693603 0.052600592 0.013967304 -0.009141428 -0.026039180 0.001362656 0.001784558 0.001451073 0.002155469 0.001686721 0.000258625 -0.000183654 -0.001214500 -0.000018790 -0.000004924 -0.000986284 0.001736657 -0.002360526 -0.002860968 -0.005160876 -0.000384613 -0.000471453 0.002207687 0.000090844 0.000131648 -0.001995515 0.000072444 -0.000113880 -0.001728620 -0.000205977 -0.000276622 0.001977069 -0.000191251 0.002221641 -0.001098254 -0.000823146 -0.000777391 0.000357367 0.000143496 0.000114789 -0.002222973 -0.000361262 -0.000368397 0.002260854 0.000582260 -0.000518365 0.001245494 0.000827660 -0.000408478 -0.001084313 -0.005354478 -0.001339924 0.000127052 0.001929226 0.002689134 -0.003541888 0.002640015 -0.004698653 0.002371207 -0.001921690 0.007210234 0.004302504 -0.004081577 0.005051317 0.000323924 -0.001858346 -0.004164444 0.005253616 -0.004059293 0.005753425 0.000158066 -0.000740812 -0.003023005 -0.006148015 0.070923032 0.016067614 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1280.85423374087 -1280.85425857594 -0.000024835073 -1280.85425820600 0.000000369938 -1280.85425884479 -0.000000638785 -1280.85425886633 -0.000000021546 -1280.85425890010 -0.000000033767 -1280.85425890047 -0.000000000372 -1280.85425890051 -0.000000000038 -1280.85425890051 0.000000000005 -1280.85425890 9 1.275421602716e+03 -6.063969644536e+03 1.983146149419e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675788. IVT= 185708 IEndB= 185708 NGot= 402653184 MDV= 24466217 LenX= 24466217 LenY= 24411020 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= 27495 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.103286 -24.324416 -24.319402 -24.319018 -18.806428 -10.166199 -10.042101 -9.962249 -9.948353 -9.914498 -9.907985 -9.891817 -9.890720 -9.888776 -9.885068 -9.884412 -9.883601 -9.876897 -7.703467 -5.727352 -5.721658 -5.712647 -1.206649 -1.130434 -1.128661 -1.004134 -0.773511 -0.742765 -0.723375 -0.699159 -0.685155 -0.667508 -0.639547 -0.610157 -0.588656 -0.570805 -0.551112 -0.533429 -0.532388 -0.516263 -0.510739 -0.503982 -0.480455 -0.441225 -0.429300 -0.421848 -0.415950 -0.408436 -0.406132 -0.403004 -0.401681 -0.397218 -0.384568 -0.379967 -0.374021 -0.369698 -0.366383 -0.362980 -0.359804 -0.355909 -0.342903 -0.334414 -0.329545 -0.323796 -0.319831 -0.308969 -0.300876 -0.295895 -0.290696 -0.279478 -0.277331 -0.275376 -0.270389 -0.261541 -0.253365 -0.214410 -0.128429 -0.019797 -0.005848 0.013627 0.028950 0.056657 0.077485 0.081895 0.085071 0.092231 0.098672 0.106077 0.107906 0.117801 0.121846 0.129995 0.131909 0.137187 0.141044 0.148646 0.154018 0.156558 0.159697 0.164613 0.167900 0.172510 0.178927 0.180870 0.183869 0.190746 0.198424 0.201667 0.206778 0.209927 0.217345 0.219927 0.220352 0.227635 0.241771 0.243646 0.246598 0.255642 0.259447 0.268863 0.280312 0.281108 0.285992 0.291478 0.305322 0.306337 0.308365 0.309848 0.314133 0.331850 0.343998 0.346192 0.353416 0.360016 0.365003 0.375552 0.383927 0.394804 0.406017 0.416433 0.426776 0.429752 0.438893 0.458397 0.460770 0.469152 0.481674 0.490358 0.500010 0.506907 0.524564 0.532250 0.537173 0.546117 0.561248 0.584144 0.619967 0.636359 0.671933 0.702515 0.720375 0.743219 0.747189 0.768341 0.794375 0.820178 0.828799 0.845955 0.856879 0.879719 0.894542 0.907324 0.915110 0.929714 0.941061 0.956127 0.966111 0.982947 0.987724 0.997588 1.009194 1.017574 1.033004 1.042857 1.063290 1.067395 1.077527 1.081291 1.087194 1.098697 1.107677 1.124417 1.134108 1.138036 1.150887 1.163001 1.166588 1.178898 1.187127 1.202129 1.228327 1.242321 1.266268 1.305110 1.341127 1.372372 1.427418 1.546004 1.616904 1.801926 1.835718 2.098592 5.139123 5.196171 5.273063 7.422543 22.228731 22.420103 22.466648 22.529460 22.570347 22.575127 22.599655 22.622937 22.645046 22.656024 22.671596 22.688877 22.697885 41.482185 52.894006 52.910422 53.017036 191.660135 121.096239 37.166834 37.166840 37.166773 29.116677 15.965166 15.955887 15.955221 15.958555 15.958165 15.957405 15.957513 15.957598 15.958079 15.958930 15.958156 15.958225 15.957730 18.393852 17.453418 17.462022 17.473547 3.297532 3.875122 3.873587 2.680148 1.577761 1.556633 1.355528 1.367744 2.294232 1.475981 1.733655 1.841489 1.501781 2.128117 1.419409 2.722148 2.716774 1.243492 1.304964 1.368048 1.683006 1.087762 1.476223 1.019530 1.668625 2.510564 1.543581 2.024132 2.552800 1.696806 1.815393 2.793306 1.438631 1.522480 2.177122 2.651262 3.477095 1.193222 1.339910 1.159812 1.333369 1.419365 1.141553 1.309686 1.252062 1.135134 1.205089 1.271298 1.165068 1.408884 1.017645 1.528376 2.433397 1.971635 2.362819 1.860663 2.280252 3.233229 3.930797 1.989889 1.338187 1.927467 1.243411 0.977950 1.046046 1.528667 1.347167 1.236929 1.207186 1.686178 1.201037 1.326181 1.276823 0.940576 1.281297 1.179340 1.159861 1.583352 1.267816 1.173498 1.050284 0.979375 1.120186 1.259957 1.093179 1.415255 1.333140 1.301499 1.300310 1.369045 1.312268 1.420160 1.614418 1.509293 1.420115 1.446513 1.468645 1.750217 1.568401 1.262929 1.493691 1.656035 1.190320 1.850055 1.433713 1.177845 1.271937 1.808569 1.549879 1.882374 1.706593 1.594774 1.701382 2.017961 1.701115 1.915696 1.646690 2.329744 1.997781 2.252360 2.308032 2.208181 2.704970 1.970869 2.689954 1.751378 2.264568 2.420047 2.224057 1.980402 1.356654 2.172155 2.482819 2.173579 2.406225 2.524436 2.417148 2.680587 2.661973 2.663172 3.008814 3.004491 2.406838 2.674359 2.767663 3.001371 3.097311 3.136838 3.136517 3.190560 3.034166 3.215155 3.113925 3.117232 2.975495 3.108013 2.965062 2.674810 3.073721 3.079644 3.006454 2.994614 2.683398 2.799443 3.047549 2.755370 2.630121 2.820119 2.661925 2.959082 2.718577 2.826905 3.059491 2.603472 2.721210 2.643337 2.660328 2.620780 2.871795 2.751213 2.877214 2.725969 2.902510 3.076854 2.826507 2.896602 5.104309 6.306084 6.342745 6.461938 13.886127 13.829806 13.863754 29.723462 57.403513 57.391983 57.417513 57.417044 57.394289 57.409208 57.406759 57.402515 57.394273 57.378515 57.378817 57.376216 57.373248 105.844881 135.440788 135.438401 135.435173 495.221094 1.275421602716D+03 PT4114.600S 2017-10-15T16:23:36.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 S F F F O 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 H H H H H H 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F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 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 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 0.74110 1.22727 0.97885 1.00745 1.07948 0.89425 1.79201 1.80557 1.79590 0.21214 0.21033 0.21197 0.61460 0.78254 0.65828 0.43081 0.83981 0.54826 1.13103 0.86125 1.02960 0.91436 1.39366 1.31956 1.19590 0.49667 0.45372 0.37908 1.13105 0.86122 1.03311 0.91370 1.15707 1.36867 1.37882 0.35183 0.47139 0.47721 1.13104 0.86122 1.03330 0.91105 1.32472 1.20359 1.37810 0.44459 0.37935 0.47839 1.13260 0.85905 0.98754 0.86215 1.00568 1.27845 1.06350 0.31859 0.35548 0.27206 1.17429 0.81418 0.72145 0.64361 0.84162 0.89274 0.92335 0.04375 0.12722 0.24712 1.17429 0.81419 0.72161 0.63220 0.86830 0.86640 0.92412 0.05743 0.10058 0.19855 1.17448 0.81397 0.71657 0.75306 0.87103 0.89285 0.79162 0.09982 0.13918 0.14232 1.17431 0.81421 0.72310 0.62186 0.86173 0.87666 0.91338 0.07299 0.12118 0.19847 1.17431 0.81422 0.72369 0.61999 0.86645 0.87072 0.91544 0.06871 0.11793 0.20277 1.17432 0.81420 0.72398 0.61757 0.90738 0.84697 0.89354 0.18660 0.03164 0.15268 1.17432 0.81423 0.72482 0.61222 0.86377 0.87299 0.91251 0.07309 0.10969 0.19649 1.17431 0.81428 0.72449 0.60721 0.85983 0.87331 0.91602 0.05617 0.13386 0.19708 1.17424 0.81440 0.72414 0.68453 0.92062 0.88607 0.90123 0.22218 0.17030 0.18583 1.17429 0.81417 0.71796 0.80980 0.85074 0.85533 0.96207 0.18858 0.10361 0.25528 1.17427 0.81436 0.72494 0.68428 0.86792 0.91591 0.91467 0.14075 0.22860 0.23102 1.17465 0.81394 0.80079 0.32493 0.73937 0.91026 0.80653 0.14883 0.03603 0.06883 1.17496 0.81375 0.82707 0.32839 0.73903 0.74668 0.77870 0.06763 0.07897 0.08631 0.51091 0.27925 0.51211 0.25746 0.51125 0.26794 0.51297 0.29440 0.51247 0.19719 0.51389 0.29783 0.51353 0.29383 0.51327 0.29067 0.51352 0.29553 0.51075 0.27771 0.51437 0.27679 0.51350 0.29869 0.51362 0.29986 0.51416 0.29042 0.51407 0.28885 0.51256 0.26029 0.50772 0.26132 0.51069 0.27197 0.50456 0.19143 0.50263 0.20940 0.51099 0.28014 0.51137 0.27262 0.51093 0.27936 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 33 34 35 36 37 38 39 40 41 S F F F O 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 H H H H H H H H H 0.169378 -0.174814 -0.144073 -0.145347 -0.135080 -0.429339 -0.357651 -0.394918 -0.377881 -0.374228 -0.348878 -0.354123 -0.356565 -0.683549 -0.731820 -0.696720 0.175844 0.358519 0.209844 0.230435 0.220815 0.192636 0.290344 0.188283 0.192638 0.196062 0.190952 0.211541 0.208839 0.187806 0.186516 0.195418 0.197077 0.227159 0.230961 0.217343 0.304014 0.287965 0.208870 0.216012 0.209715 0.00000 -2.46995124e-01 -1.66602521e+00 8.04541951e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6278 -4.2346 2.0449 4.7442 -117.3485 -120.8158 -122.0113 -9.2101 4.4071 -0.2842 2.7100 -0.7573 -1.9528 -9.2101 4.4071 -0.2842 228.0726 6.6814 38.1689 53.0032 -22.3132 26.1359 51.0810 3.8470 19.6740 7.3986 -8501.8125 -2977.9548 -581.0704 435.7165 207.5906 465.5152 -23.1997 193.1649 -0.3650 -1927.4379 -1504.3281 -602.8731 34.1890 75.5922 151.7630 0 -1280.8542589 3.546E-9 2.229E-5 2.014853,-0.5630285,-1.4518245,-6.8474653,3.2765853,-0.2113328 C01 [X(C13H23F3O1S1)] -0.2469951 -1.6660252 0.804542 @ 0.000054197 -0.000007469 -0.000040830 -0.000010582 -0.000059492 0.000001723 0.000068550 -0.000066469 -0.000008816 0.000028662 0.000018368 0.000026658 0.000029649 0.000004028 -0.000042175 0.000049823 0.000045950 -0.000003787 -0.000018817 -0.000030506 -0.000006823 -0.000082372 -0.000017376 0.000049336 0.000007610 0.000017970 0.000004092 -0.000009563 -0.000004774 -0.000001096 0.000018591 0.000007076 0.000021221 0.000013061 0.000004255 0.000003950 -0.000006246 0.000008464 -0.000000392 -0.000025043 0.000004309 -0.000014927 -0.000032537 0.000022422 -0.000050611 0.000009176 0.000007934 0.000004602 -0.000052225 -0.000004368 0.000033221 -0.000019456 0.000081596 -0.000046724 0.000004481 -0.000001503 0.000010109 -0.000009628 -0.000003906 -0.000000195 0.000001722 0.000002301 -0.000005249 -0.000002635 0.000008361 0.000007311 0.000002218 -0.000012819 0.000010690 0.000000967 -0.000000967 0.000010347 0.000000259 0.000000162 -0.000004503 0.000001867 0.000001558 -0.000006214 0.000003089 0.000003551 0.000006238 0.000001681 -0.000002881 -0.000003073 -0.000009981 -0.000010905 -0.000005658 -0.000002121 0.000002074 -0.000002647 -0.000000401 0.000002227 0.000008616 0.000006114 0.000003261 0.000005194 0.000004003 0.000003680 -0.000001863 -0.000009375 -0.000010963 0.000003944 0.000000476 -0.000002164 -0.000005332 0.000009260 -0.000015892 0.000011100 -0.000017500 0.000001072 0.000000359 -0.000003043 -0.000012608 0.000024491 -0.000001879 -0.000000998 0.000013553 -0.000001093 0.000015863 0.000002922 -0.000000962 -0.000000421 -0.000008761 261.19870959999986 AuxInfo=1/0/N:16,14,13,11,12,10,9,7,6,15,8,17,18,2,3,4,5,1/E:(14,15,16)/CRV:12.3,17.1/rA:41SFFFO1CCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s7;s9;s8;s10;s12;s11;s1;s13;s5s15;s2s3s4s17;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000183427 EM64L-G09RevD.01 15-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C13H23F3OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 261.19870959999986 0 1 AuxInfo=1/0/N:16,14,13,11,12,10,9,7,6,15,8,17,18,2,3,4,5,1/E:(14,15,16)/CRV:12.3,17.1/rA:41SFFFO1CCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s7;s9;s8;s10;s12;s11;s1;s13;s5s15;s2s3s4s17;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18007.inp" -scrdir="/scratch/" chk=000183427-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 000183427 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 32 19 19 19 16 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 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 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 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 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| 0.000382 0.000087 0.118974 0.026826 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.869348e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1524.5476469342 234 536 234 76 76 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 41 41 41 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 0 0 0 0 0 0 0 0 0 261.19870959999986 AuxInfo=1/0/N:16,14,13,11,12,10,9,7,6,15,8,17,18,2,3,4,5,1/E:(14,15,16)/CRV:12.3,17.1/rA:41SFFFO1CCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s7;s9;s8;s10;s12;s11;s1;s13;s5s15;s2s3s4s17;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.485985 0.000000 3.613959 2.275103 0.000000 4.777365 2.265429 2.266319 0.000000 3.570519 3.616091 3.043491 2.828690 0.000000 2.805555 4.219792 4.609474 6.171108 6.004578 0.000000 3.373968 3.961850 3.813763 5.674419 5.893442 1.544659 0.000000 1.932599 3.317181 4.214271 5.310293 5.026631 1.545125 2.593132 0.000000 4.706238 5.416447 4.991250 7.001330 7.232295 2.574907 1.545221 3.967669 0.000000 5.685971 5.816798 4.985615 7.054254 7.594084 3.955480 2.574876 5.167937 1.545175 0.000000 2.869370 4.353367 5.609643 6.358612 5.913017 2.602043 3.965657 1.545078 5.163173 6.498807 0.000000 7.050445 7.357610 6.462489 8.551900 9.040161 5.158333 3.961269 6.514914 2.583462 1.545354 7.742526 0.000000 8.156004 8.077392 6.951442 8.970705 9.679175 6.501996 5.155993 7.749065 3.965536 2.581208 9.064379 1.545685 0.000000 3.382647 5.723600 6.655073 7.600255 6.700036 3.131339 4.648109 2.605789 5.574047 7.036512 1.542910 8.108850 9.531275 0.000000 1.911054 2.827823 3.512480 3.675477 2.449247 4.295224 4.727803 2.977441 6.214064 7.012556 3.545790 8.488154 9.445749 4.416678 0.000000 9.510662 9.600517 8.476238 10.510791 11.149338 7.734512 6.500127 9.075447 5.159669 3.960120 10.316998 2.576216 1.544080 10.659316 10.893039 0.000000 2.741061 2.491503 2.477945 2.443873 1.250795 4.973027 4.939924 3.908696 6.373976 6.852893 4.822178 8.350849 9.092646 5.766514 1.508243 10.584416 0.000000 3.422705 1.422838 1.407259 1.406404 2.419672 4.824377 4.418264 3.986832 5.810092 6.053080 5.134593 7.579626 8.181702 6.310647 2.626468 9.714127 1.568098 0.000000 3.780759 4.802089 5.481499 6.908220 6.970818 1.110728 2.180578 2.152589 2.823053 4.254405 2.693242 5.300521 6.699540 3.197105 5.109876 7.840473 5.873517 5.624971 0.000000 2.881536 5.079877 5.189299 6.873061 6.291403 1.108638 2.185704 2.189894 2.790182 4.240851 2.961000 5.261798 6.674103 2.930101 4.645966 7.797909 5.392895 5.481674 1.771451 0.000000 2.914278 3.700596 3.021036 5.072745 5.053457 2.179949 1.107496 2.822887 2.180554 2.806648 4.325878 4.244752 5.271075 4.978003 4.249156 6.672463 4.238867 3.800198 3.094999 2.562189 0.000000 3.848488 3.403737 3.584936 5.210634 5.950192 2.177889 1.109934 2.828067 2.181602 2.802483 4.165784 4.252324 5.274656 5.139173 4.816350 6.684195 4.911901 4.094099 2.515728 3.097233 1.773841 0.000000 2.454185 2.376705 3.680889 4.534147 4.793800 2.177506 2.698844 1.104976 4.183603 5.162904 2.185680 6.603090 7.706228 3.546310 2.890328 9.106707 3.577121 3.315878 2.626005 3.084513 2.920278 2.493201 0.000000 5.353362 5.917348 5.831247 7.693514 8.073069 2.804467 2.185595 4.256021 1.110600 2.180705 5.222628 2.819249 4.259153 5.610008 6.823386 5.286945 7.122449 6.520472 2.596260 3.095452 3.099004 2.544967 4.460130 0.000000 4.722873 6.084520 5.490368 7.589289 7.426872 2.809377 2.180674 4.252512 1.110357 2.179046 5.354418 2.805836 4.249325 5.469246 6.429795 5.269615 6.667097 6.329583 3.167901 2.566961 2.532615 3.097057 4.709526 1.777177 0.000000 5.416194 5.621835 4.388526 6.559022 6.947439 4.237113 2.791543 5.276396 2.178157 1.109857 6.716021 2.180050 2.809887 7.254460 6.685444 4.247296 6.350017 5.598117 4.782027 4.444691 2.565571 3.108650 5.267533 3.094717 2.537245 0.000000 5.988470 5.463078 4.829208 6.701869 7.653090 4.244135 2.808529 5.293744 2.179860 1.110178 6.624294 2.180554 2.809383 7.370331 7.083011 4.250792 6.846195 5.834915 4.432307 4.775803 3.140358 2.578304 5.063655 2.531627 3.094792 1.774936 0.000000 3.837572 4.653878 6.129939 6.810726 6.752857 2.870854 4.172471 2.151748 5.251707 6.583581 1.110785 7.768760 9.097286 2.182004 4.410063 10.312761 5.590641 5.662505 2.533683 3.415932 4.760753 4.184874 2.465690 5.092178 5.579585 6.962208 6.590470 0.000000 3.014769 4.200959 5.671889 6.041417 5.519612 3.541794 4.756235 2.179314 6.080303 7.325827 1.109016 8.648191 9.905507 2.178952 3.072478 11.216277 4.461414 4.940916 3.732932 3.927111 4.962054 4.841933 2.496480 6.211742 6.307219 7.450708 7.384863 1.772782 0.000000 7.056538 7.857271 6.847982 9.032160 9.188199 5.278919 4.248365 6.689971 2.814734 2.181214 7.870168 1.110424 2.179051 8.036659 8.641337 2.799466 8.569367 7.977915 5.493877 5.146683 4.431828 4.785786 6.945599 3.148690 2.579805 2.535556 3.096759 7.994240 8.806996 0.000000 7.505898 7.746637 7.141282 9.139393 9.735311 5.284395 4.260230 6.704101 2.815699 2.182648 7.791906 1.110467 2.179657 8.140711 8.954132 2.804376 8.945575 8.148434 5.191388 5.434656 4.789038 4.460634 6.793169 2.595342 3.128880 3.097315 2.539414 7.672187 8.751600 1.776298 0.000000 8.370762 7.828628 6.843689 8.700013 9.728898 6.680609 5.276420 7.833363 4.251849 2.809693 9.153943 2.178400 1.109218 9.779025 9.499933 2.182100 9.090374 8.024693 6.812007 7.025079 5.457201 5.159134 7.640347 4.446207 4.782519 3.134834 2.581001 9.100884 9.948903 3.093208 2.532051 0.000000 7.964590 7.930331 6.529219 8.579112 9.174359 6.671477 5.261298 7.815599 4.247257 2.803595 9.215410 2.177664 1.109124 9.688354 9.199020 2.182059 8.713210 7.843662 7.040896 6.800915 5.140567 5.436290 7.769743 4.787187 4.440258 2.575093 3.124663 9.368801 9.991946 2.533962 3.093097 1.774197 0.000000 3.867330 6.210512 6.970583 8.163815 7.370881 2.856399 4.376394 2.912922 5.026566 6.549946 2.203134 7.470124 8.949730 1.104491 5.197760 9.976778 6.427945 6.824209 2.730193 2.463264 4.850461 4.974548 3.903693 4.945454 4.830058 6.874110 6.961945 2.528162 3.107388 7.340285 7.421367 9.253641 9.185232 0.000000 2.935704 5.817522 6.472887 7.463066 6.174244 3.442215 4.838566 2.859824 5.789709 7.193855 2.192649 8.281160 9.667175 1.105131 4.055452 10.807317 5.393067 6.158799 3.813569 3.025669 4.934461 5.457428 3.866593 6.013319 5.548127 7.255306 7.626133 3.105147 2.565237 8.112311 8.445223 9.992267 9.708369 1.788872 0.000000 4.328416 6.479612 7.601808 8.353025 7.439442 4.158468 5.687533 3.550739 6.590027 8.069693 2.190499 9.111552 10.552782 1.104697 5.086054 11.652793 6.521943 7.129701 4.061953 3.994223 6.058805 6.102285 4.364281 6.529830 6.496437 8.331411 8.366509 2.539459 2.484992 9.044000 9.075446 10.779912 10.749310 1.783383 1.788842 0.000000 2.487641 3.873042 4.437205 4.419805 2.615506 5.082269 5.657081 3.754415 7.096958 7.950766 4.013754 9.389911 10.374314 4.613854 1.098784 11.795090 2.149039 3.546557 5.887520 5.265598 5.151867 5.843579 3.845644 7.711705 7.196679 7.587476 8.094873 4.962451 3.387824 9.459215 9.872448 10.486928 10.092468 5.500414 4.077627 5.140395 0.000000 2.482231 2.486779 3.878176 3.752730 3.274966 4.249472 4.789360 2.775935 6.322615 7.175565 3.105862 8.671563 9.660284 4.244817 1.100597 11.117829 2.187589 2.811979 4.870810 4.786813 4.535100 4.690339 2.447994 6.782200 6.670997 6.993435 7.118689 3.785275 2.469848 8.923701 9.023680 9.619464 9.518856 5.074267 4.144253 4.799512 1.813733 0.000000 9.891108 9.933955 9.032603 11.020711 11.750324 7.860812 6.725626 9.252549 5.320807 4.285377 10.395984 2.843521 2.198359 10.726766 11.295955 1.106606 11.091976 10.194206 7.809809 7.957933 7.067687 6.855553 9.283876 5.213977 5.489980 4.814112 4.477697 10.282174 11.337224 3.161308 2.618677 2.548539 3.108536 9.984132 10.976021 11.668137 12.219167 11.431298 0.000000 10.314482 10.194765 8.965691 10.929525 11.688021 8.663557 7.353371 9.945160 6.099451 4.779985 11.237380 3.539987 2.204989 11.643198 11.608228 1.105613 11.183222 10.244266 8.805529 8.770654 7.450256 7.459545 9.906471 6.275324 6.260149 4.936036 4.938946 11.240291 12.098804 3.816510 3.820720 2.530926 2.530672 10.998517 11.771699 12.650976 12.522993 11.847873 1.787291 0.000000 9.547013 10.014303 8.794673 10.924403 11.291922 7.852477 6.713163 9.236881 5.316601 4.280854 10.449971 2.842488 2.197976 10.643113 11.041884 1.106596 10.782480 10.050875 8.011021 7.758940 6.824033 7.067324 9.390812 5.509012 5.192053 4.467020 4.813263 10.521066 11.374724 2.612260 3.167266 3.108330 2.548138 9.919846 10.715989 11.639173 11.879582 11.345672 1.785778 1.787201 0.000000 C13H23F3OS 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 0 0 0 0 0 0 0 0 0 261.19870959999986 AuxInfo=1/0/N:16,14,13,11,12,10,9,7,6,15,8,17,18,2,3,4,5,1/E:(14,15,16)/CRV:12.3,17.1/rA:41SFFFO1CCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s7;s9;s8;s10;s12;s11;s1;s13;s5s15;s2s3s4s17;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3950397 0.1571865 0.1226377 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= 12561 NPrTT= 61871 LenC2= 10451 LenP2D= 31795. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.53D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 224 225 225 225 225 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1280.33465908547 -1280.20705047320 0.127608612272 -1280.66682475255 -0.459774279351 -1280.71917115205 -0.052346399502 -1280.84575209328 -0.126580941227 -1280.85333826688 -0.007586173597 -1280.85398014843 -0.000641881556 -1280.85410417864 -0.000124030212 -1280.85410869893 -0.000004520288 -1280.85428783064 -0.000179131706 -1280.85428807605 -0.000000245419 -1280.85428814899 -0.000000072937 -1280.85428846709 -0.000000318094 -1280.85428852229 -0.000000055205 -1280.85428852268 -0.000000000392 -1280.85428852275 -0.000000000069 -1280.85428852280 -0.000000000045 -1280.85428852 17 1.275421720125e+03 -6.063970312155e+03 1.983146656572e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676180. IVT= 186100 IEndB= 186100 NGot= 402653184 MDV= 24465825 LenX= 24465825 LenY= 24410628 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= 27495 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 402652536 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384502131. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.20D-14 1.00D-09 XBig12= 2.38D+02 8.02D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.20D-14 1.00D-09 XBig12= 5.23D+01 1.13D+00. 123 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 2.05D-01 6.43D-02. 123 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 1.06D-04 1.78D-03. 59 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 1.59D-08 1.12D-05. 6 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 1.87D-12 1.71D-07. 3 vectors produced by pass 6 Test12= 1.20D-14 1.00D-09 XBig12= 5.32D-16 3.28D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 560 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 188.999 10.516 182.853 5.869 10.083 135.156 265.948 50.676 305.720 12.688 26.909 260.187 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2737.500S 2017-10-15T16:35:11.000+02:00 -88.10324 -24.32443 -24.31940 -24.31902 -18.80643 -10.16620 -10.04210 -9.96224 -9.94835 -9.91450 -9.90798 -9.89182 -9.89072 -9.88878 -9.88507 -9.88442 -9.88360 -9.87690 -7.70343 -5.72731 -5.72162 -5.71261 -1.20665 -1.13044 -1.12866 -1.00413 -0.77350 -0.74276 -0.72338 -0.69916 -0.68515 -0.66751 -0.63954 -0.61015 -0.58866 -0.57080 -0.55111 -0.53343 -0.53239 -0.51626 -0.51074 -0.50398 -0.48045 -0.44122 -0.42930 -0.42185 -0.41595 -0.40844 -0.40613 -0.40301 -0.40168 -0.39722 -0.38457 -0.37997 -0.37402 -0.36970 -0.36638 -0.36298 -0.35981 -0.35591 -0.34290 -0.33442 -0.32955 -0.32379 -0.31983 -0.30897 -0.30088 -0.29589 -0.29069 -0.27947 -0.27733 -0.27537 -0.27039 -0.26154 -0.25336 -0.21438 -0.12843 -0.01978 -0.00584 0.01362 0.02895 0.05666 0.07749 0.08190 0.08508 0.09224 0.09867 0.10609 0.10792 0.11780 0.12185 0.13000 0.13191 0.13719 0.14105 0.14867 0.15402 0.15656 0.15969 0.16461 0.16791 0.17252 0.17893 0.18087 0.18387 0.19075 0.19843 0.20167 0.20678 0.20993 0.21734 0.21993 0.22036 0.22764 0.24177 0.24365 0.24660 0.25565 0.25945 0.26886 0.28032 0.28111 0.28600 0.29149 0.30532 0.30631 0.30837 0.30984 0.31413 0.33186 0.34400 0.34620 0.35342 0.36003 0.36502 0.37556 0.38392 0.39481 0.40601 0.41644 0.42678 0.42975 0.43889 0.45842 0.46077 0.46916 0.48167 0.49036 0.50001 0.50691 0.52457 0.53227 0.53718 0.54612 0.56127 0.58416 0.61999 0.63640 0.67196 0.70252 0.72037 0.74323 0.74717 0.76834 0.79439 0.82018 0.82879 0.84595 0.85687 0.87973 0.89454 0.90732 0.91509 0.92972 0.94106 0.95611 0.96610 0.98294 0.98772 0.99758 1.00920 1.01757 1.03300 1.04286 1.06329 1.06740 1.07752 1.08130 1.08719 1.09869 1.10767 1.12442 1.13411 1.13802 1.15089 1.16300 1.16658 1.17890 1.18713 1.20213 1.22835 1.24234 1.26627 1.30511 1.34114 1.37237 1.42743 1.54602 1.61691 1.80191 1.83573 2.09859 5.13917 5.19626 5.27312 7.42258 22.22873 22.42010 22.46664 22.52945 22.57035 22.57512 22.59965 22.62293 22.64504 22.65602 22.67159 22.68887 22.69788 41.48218 52.89401 52.91042 53.01704 191.66018 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 33 34 35 36 37 38 39 40 41 S F F F O 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 H H H H H H H H H 0.169369 -0.174810 -0.144079 -0.145338 -0.135053 -0.429436 -0.357481 -0.394881 -0.377953 -0.374268 -0.348915 -0.354151 -0.356656 -0.683602 -0.731640 -0.696625 0.175788 0.358523 0.209851 0.230457 0.220749 0.192616 0.290316 0.188307 0.192672 0.196079 0.190978 0.211565 0.208847 0.187831 0.186535 0.195445 0.197100 0.227170 0.230962 0.217353 0.303951 0.287893 0.208854 0.215989 0.209690 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 S F F F O C C C C C C C C C C C C C 0.169369 -0.174810 -0.144079 -0.145338 -0.135053 0.010872 0.055884 -0.104564 0.003026 0.012789 0.071497 0.020215 0.035889 -0.008118 -0.139797 -0.062092 0.175788 0.358523 0.00000 -5.39918323e-04 1.69031116e+00 7.91730646e-01 1.88999486e+02 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