Gaussian 09 GINC-KIMIK2020 CBGUSER 000178355 EM64L-G09RevD.01 13-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 408.2319191999997 0 1 AuxInfo=1/0/N:30,29,25,20,24,18,19,22,23,28,16,14,13,12,11,21,17,15,10,9,27,26,4,5,6,1,2,3,8,7/E:(6,7)(8,9)(23,24,25)(26,27,28)/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,29.2/rA:43FFFFFFON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCC2C2HHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s10;s9;s10;s7s13s14;s11;s16;s12;s12;s11;;s18s21;s19s21;s17;s20s24;s1s2s3s17;s4s5s6s21;s7;s28;s29;s13;s14;s16;s18;s19;s20;s22;s23;s24;s25;s28;s28;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9113.inp" -scrdir="/scratch/" chk=000178355.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000178355 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 19 19 19 19 19 19 16 14 12 12 12 12 12 12 12 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 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 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 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 1 1 1 1 1 0 2 0 0 0 0 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 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 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 R41 R42 R43 R44 R45 1 2 3 4 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 16 16 17 17 18 18 19 19 20 20 21 21 21 22 23 24 24 25 28 28 28 29 30 26 26 26 27 27 27 15 28 9 10 11 13 12 14 16 20 18 19 15 31 15 32 17 33 24 26 22 34 23 35 25 36 22 23 27 37 38 25 39 40 29 41 42 30 43 1.366 1.3659 1.3649 1.366 1.366 1.365 1.3605 1.427 1.3521 1.3505 1.4438 1.3856 1.4467 1.3838 1.3963 1.3963 1.3949 1.3948 1.3905 1.085 1.3905 1.0838 1.3948 1.0881 1.3949 1.4915 1.3949 1.0867 1.395 1.0874 1.3949 1.0867 1.3949 1.3948 1.4913 1.0865 1.0869 1.3948 1.0864 1.0861 1.4632 1.0978 1.096 1.2005 1.0649 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 9 8 8 11 8 8 12 9 9 16 10 10 18 9 9 15 10 10 15 7 7 13 11 11 17 16 16 24 12 12 22 12 12 23 11 11 25 22 22 23 18 18 21 19 19 21 17 17 25 20 20 24 1 1 1 2 2 3 4 4 4 5 5 6 7 7 7 29 29 41 7 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 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 28 10 11 13 13 12 14 14 16 20 20 18 19 19 15 31 31 15 32 32 13 14 14 17 33 33 24 26 26 22 34 34 23 35 35 25 36 36 23 27 27 21 37 37 21 38 38 25 39 39 24 40 40 2 3 17 3 17 17 5 6 21 6 21 21 29 41 42 41 42 42 117.0916 116.2328 114.944 124.0394 121.0165 114.8502 124.2908 120.859 120.1192 120.0925 119.7883 119.9992 120.0047 119.9961 117.9114 123.1215 118.9484 117.7964 121.1873 120.918 120.1632 120.1077 119.7291 120.1102 121.2437 118.6427 119.9965 120.0485 119.955 119.9996 122.5037 117.473 120.0003 121.8766 118.1197 120.1029 122.4016 117.4743 119.9975 120.0005 120.002 120.0031 118.9537 121.0421 120.0034 119.4849 120.5115 119.9978 121.0909 118.9112 120.0043 120.0205 119.974 105.106 105.5528 113.6274 105.5611 113.5941 112.6239 105.099 105.5507 113.6348 105.5553 113.6001 112.6237 110.5088 111.4037 108.8759 107.4573 109.5178 109.0461 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A72 A73 A74 A75 28 29 28 29 29 30 29 30 30 43 30 43 40 40 40 40 -1 -1 -2 -2 180.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9865 179.9502 180.0071 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 28 28 15 15 15 10 10 9 9 8 8 13 13 8 8 11 11 8 8 14 14 8 8 12 12 9 9 20 20 9 9 16 16 10 10 19 19 10 10 18 18 9 9 31 31 10 10 32 32 11 11 33 33 16 16 26 26 16 16 16 24 24 24 12 12 34 34 12 12 35 35 11 11 36 36 23 23 27 27 22 22 27 27 22 22 22 23 23 23 17 17 39 39 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 24 24 24 24 15 15 28 28 28 9 9 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 16 16 16 16 20 20 20 20 18 18 18 18 19 19 19 19 15 15 15 15 15 15 15 15 17 17 17 17 24 24 24 24 26 26 26 26 26 26 22 22 22 22 23 23 23 23 25 25 25 25 22 22 22 22 23 23 23 23 27 27 27 27 27 27 25 25 25 25 13 14 29 41 42 11 13 12 14 16 20 16 20 15 31 15 31 18 19 18 19 15 32 15 32 17 33 17 33 25 36 25 36 22 34 22 34 23 35 23 35 7 14 7 14 7 13 7 13 24 26 24 26 25 39 25 39 1 2 3 1 2 3 21 37 21 37 21 38 21 38 24 40 24 40 18 37 18 37 19 38 19 38 4 5 6 4 5 6 20 40 20 40 150.0041 -29.9983 -152.3296 -32.9468 87.3474 179.9867 0.0155 179.9961 -0.0202 30.0295 -149.9757 -149.9983 29.9964 -0.001 -178.4115 -179.9705 1.6189 -150.0147 29.9795 30.001 -150.0048 0.0101 -176.4155 179.9928 3.5673 179.9938 0.6803 -0.001 -179.3145 179.9961 1.711 -0.0091 -178.2942 -179.9993 1.8175 0.0065 -178.1767 -179.9982 0.6911 -0.004 -179.3147 179.9877 -0.0099 -1.5336 178.4688 -179.9919 0.0057 -3.5562 176.4414 0.0108 -179.9659 179.342 -0.6347 -0.0106 179.9051 179.9662 -0.1181 179.9772 -59.9257 60.0189 0.0004 120.0975 -119.9578 -0.0025 -179.6151 178.2706 -1.342 -0.0025 -179.856 179.3338 -0.5197 0.0094 -179.61 178.3774 -1.2419 -0.004 179.6003 -179.9927 -0.3883 0.0065 179.8585 179.9952 -0.1528 0.0005 120.0985 -119.9602 -179.9881 -59.8901 60.0512 0.0005 179.62 -179.917 -0.2975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 223 258 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 43 43 43 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= 21321 NPrTT= 112297 LenC2= 15903 LenP2D= 48744. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 5.79D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 223 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00045 0.00086 0.00399 0.00489 0.00988 0.01655 0.01688 0.01841 0.01944 0.01966 0.01996 0.02018 0.02104 0.02138 0.02152 0.02154 0.02157 0.02158 0.02160 0.02165 0.02168 0.02170 0.02200 0.02225 0.02238 0.02262 0.02277 0.02300 0.02322 0.02471 0.02552 0.02587 0.02825 0.03684 0.06621 0.08008 0.10193 0.10491 0.10568 0.10729 0.10879 0.11212 0.12263 0.15277 0.15814 0.15936 0.15965 0.15983 0.15997 0.16005 0.16009 0.16028 0.16064 0.16410 0.20808 0.21853 0.21996 0.22732 0.22977 0.23062 0.23294 0.23543 0.23587 0.23930 0.23958 0.24194 0.24394 0.24679 0.24773 0.25001 0.25032 0.25044 0.25103 0.25929 0.26096 0.26405 0.28450 0.29370 0.32057 0.33166 0.33385 0.34011 0.34444 0.35087 0.35104 0.35192 0.35213 0.35228 0.35248 0.35285 0.35390 0.35512 0.35523 0.37130 0.37886 0.38734 0.39096 0.40853 0.42139 0.42294 0.42499 0.42676 0.43440 0.44195 0.45421 0.46298 0.46397 0.46459 0.46477 0.46583 0.46690 0.46840 0.47318 0.47879 0.50181 0.51078 0.51463 0.51578 0.51680 0.53572 0.53803 0.56808 1.05272 RFO step: Lambda=-7.93872867D-09. 1 2 3 0.00104760 0.00000163 0.00000000 0.00000154 0.00000003 0.00000003 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 R41 R42 R43 R44 R45 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 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 2.67937 2.67302 2.69546 2.67705 2.67499 2.69800 2.63743 2.81145 2.59540 2.57973 2.82344 2.67025 2.82424 2.68777 2.67933 2.68382 2.68489 2.68548 2.67332 2.06330 2.67200 2.06223 2.66259 2.06552 2.67485 2.83924 2.65978 2.06852 2.65690 2.06539 2.66615 2.06865 2.67180 2.67478 2.83554 2.06758 2.06791 2.66495 2.06773 2.06835 2.76325 2.09613 2.09592 2.32567 2.03200 2.04271 2.08126 2.02663 2.12577 2.13074 2.02853 2.13413 2.12044 2.07788 2.13495 2.07033 2.13186 2.08230 2.06898 2.07438 2.14105 2.06770 2.06246 2.09605 2.12434 2.00954 2.18566 2.08799 2.10019 2.06454 2.11840 2.11038 2.08784 2.08436 2.11002 2.10488 2.06787 2.11048 2.06276 2.10994 2.10763 2.10182 2.07348 2.09673 2.09332 2.09257 2.09002 2.09937 2.09363 2.09002 2.09802 2.09511 2.07525 2.10063 2.10721 2.10257 2.09140 2.08918 1.86208 1.84068 1.96608 1.84509 1.97252 1.96707 1.86342 1.84200 1.96994 1.84171 1.97035 1.96602 1.89531 1.90679 1.90696 1.92738 1.92675 1.90047 3.18279 3.13271 3.14599 3.14048 -3.14085 -0.00035 -3.13581 -1.03262 1.04485 3.14145 -0.01039 3.14079 -0.01469 0.22993 -2.90374 -2.90139 0.24813 0.02551 -3.10399 -3.12694 0.02675 -2.82546 0.30561 0.32990 -2.82222 0.02358 -3.09066 -3.13261 0.03633 -3.13623 -0.00584 -0.00227 3.12812 3.13610 0.01915 0.00240 -3.11455 -3.13761 0.03548 0.01442 -3.09567 3.13595 -0.00797 -0.01578 3.12348 3.12481 -0.01575 -0.02836 3.11427 3.13510 -0.00764 -0.03431 3.10614 -0.00154 -3.10566 -3.13158 0.04749 0.00520 3.13198 3.10939 -0.04702 -2.60198 -0.48976 1.60091 0.57653 2.68875 -1.50377 -0.00395 -3.12634 3.10679 -0.01560 0.00665 3.13862 -3.13255 -0.00059 0.00128 -3.13210 3.11863 -0.01475 -0.00550 3.11695 3.10013 -0.06061 0.00417 -3.12781 -3.10148 0.04973 0.48609 2.60133 -1.59792 -2.69138 -0.57614 1.50779 -0.00505 3.12834 -3.13177 0.00162 -0.00003 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00005 -0.00003 0.00003 0.00000 0.00002 -0.00003 -0.00004 -0.00005 -0.00007 2.67917 2.67310 2.69559 2.67706 2.67501 2.69801 2.63744 2.81141 2.59538 2.57971 2.82341 2.67024 2.82423 2.68778 2.67929 2.68383 2.68490 2.68548 2.67332 2.06330 2.67198 2.06223 2.66263 2.06553 2.67482 2.83921 2.65977 2.06852 2.65689 2.06539 2.66613 2.06865 2.67181 2.67478 2.83550 2.06758 2.06790 2.66497 2.06772 2.06835 2.76326 2.09613 2.09591 2.32567 2.03200 2.04268 2.08127 2.02663 2.12577 2.13073 2.02851 2.13411 2.12047 2.07788 2.13492 2.07035 2.13188 2.08227 2.06898 2.07436 2.14105 2.06772 2.06245 2.09605 2.12435 2.00955 2.18563 2.08801 2.10018 2.06452 2.11842 2.11037 2.08767 2.08454 2.11002 2.10488 2.06786 2.11048 2.06274 2.10996 2.10762 2.10179 2.07352 2.09674 2.09331 2.09258 2.09002 2.09938 2.09363 2.09002 2.09804 2.09509 2.07526 2.10062 2.10721 2.10257 2.09142 2.08917 1.86211 1.84073 1.96616 1.84504 1.97243 1.96706 1.86341 1.84199 1.96993 1.84171 1.97033 1.96605 1.89532 1.90680 1.90697 1.92736 1.92675 1.90046 3.18280 3.13269 3.14598 3.14048 -3.14067 -0.00014 -3.13607 -1.03289 1.04458 3.14145 -0.01038 3.14074 -0.01473 0.23041 -2.90322 -2.90091 0.24864 0.02554 -3.10396 -3.12690 0.02678 -2.82556 0.30546 0.32980 -2.82237 0.02363 -3.09064 -3.13256 0.03635 -3.13630 -0.00590 -0.00237 3.12804 3.13619 0.01927 0.00252 -3.11440 -3.13770 0.03543 0.01440 -3.09566 3.13605 -0.00788 -0.01574 3.12352 3.12484 -0.01576 -0.02833 3.11425 3.13503 -0.00766 -0.03435 3.10615 -0.00152 -3.10563 -3.13158 0.04750 0.00524 3.13204 3.10942 -0.04696 -2.60545 -0.49321 1.59731 0.57306 2.68530 -1.50736 -0.00396 -3.12636 3.10676 -0.01564 0.00663 3.13862 -3.13257 -0.00058 0.00123 -3.13213 3.11855 -0.01482 -0.00549 3.11698 3.10019 -0.06053 0.00417 -3.12785 -3.10153 0.04964 0.48607 2.60128 -1.59795 -2.69135 -0.57614 1.50782 -0.00508 3.12830 -3.13182 0.00155 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000004 0.008501 0.001048 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.055942e-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 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 3 4 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 16 16 17 17 18 18 19 19 20 20 21 21 21 22 23 24 24 25 28 28 28 29 30 26 26 26 27 27 27 15 28 9 10 11 13 12 14 16 20 18 19 15 31 15 32 17 33 24 26 22 34 23 35 25 36 22 23 27 37 38 25 39 40 29 41 42 30 43 1.4179 1.4145 1.4264 1.4166 1.4155 1.4277 1.3957 1.4878 1.3734 1.3651 1.4941 1.413 1.4945 1.4223 1.4178 1.4202 1.4208 1.4211 1.4147 1.0919 1.414 1.0913 1.409 1.093 1.4155 1.5025 1.4075 1.0946 1.406 1.093 1.4109 1.0947 1.4139 1.4154 1.5005 1.0941 1.0943 1.4102 1.0942 1.0945 1.4623 1.1092 1.1091 1.2307 1.0753 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 9 8 8 11 8 8 12 9 9 16 10 10 18 9 9 15 10 10 15 7 7 13 11 11 17 16 16 24 12 12 22 12 12 23 11 11 25 22 22 23 18 18 21 19 19 21 17 17 25 20 20 24 1 1 1 2 2 3 4 4 4 5 5 6 7 7 7 29 29 41 7 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 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 28 10 11 13 13 12 14 14 16 20 20 18 19 19 15 31 31 15 32 32 13 14 14 17 33 33 24 26 26 22 34 34 23 35 35 25 36 36 23 27 27 21 37 37 21 38 38 25 39 39 24 40 40 2 3 17 3 17 17 5 6 21 6 21 21 29 41 42 41 42 42 117.0387 119.2474 116.1172 121.7975 122.0826 116.2261 122.2766 121.4924 119.0535 122.3236 118.6214 122.1465 119.3069 118.5439 118.8531 122.6729 118.4704 118.17 120.0949 121.7159 115.1382 125.2289 119.6328 120.332 118.2893 121.3755 120.9161 119.6245 119.4249 120.8954 120.6007 118.4799 120.9217 118.1873 120.8908 120.7583 120.4252 118.8018 120.134 119.9386 119.8954 119.7491 120.2853 119.9564 119.7495 120.2075 120.0408 118.9031 120.3572 120.7342 120.4683 119.8286 119.7015 106.6896 105.4633 112.648 105.7157 113.0173 112.7046 106.7661 105.5387 112.869 105.5219 112.8926 112.6445 108.5933 109.2508 109.2606 110.4308 110.3947 108.8892 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A72 A73 A74 28 29 28 29 30 29 30 43 30 40 40 40 -1 -1 -2 182.3602 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.4909 180.2517 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 28 28 15 15 15 10 10 9 9 8 8 13 13 8 8 11 11 8 8 14 14 8 8 12 12 9 9 20 20 9 9 16 16 10 10 19 19 10 10 18 18 9 9 31 31 10 10 32 32 11 11 33 33 16 16 26 26 16 16 16 24 24 24 12 12 34 34 12 12 35 35 11 11 36 36 23 23 27 27 22 22 27 27 22 22 22 23 23 23 17 17 39 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 24 24 24 15 15 28 28 28 9 9 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 16 16 16 16 20 20 20 20 18 18 18 18 19 19 19 19 15 15 15 15 15 15 15 15 17 17 17 17 24 24 24 24 26 26 26 26 26 26 22 22 22 22 23 23 23 23 25 25 25 25 22 22 22 22 23 23 23 23 27 27 27 27 27 27 25 25 25 13 14 29 41 42 11 13 12 14 16 20 16 20 15 31 15 31 18 19 18 19 15 32 15 32 17 33 17 33 25 36 25 36 22 34 22 34 23 35 23 35 7 14 7 14 7 13 7 13 24 26 24 26 25 39 25 39 1 2 3 1 2 3 21 37 21 37 21 38 21 38 24 40 24 40 18 37 18 37 19 38 19 38 4 5 6 4 5 6 20 40 20 -179.9572 -0.0203 -179.6688 -59.165 59.8654 179.9919 -0.5951 179.954 -0.8414 13.1738 -166.3721 -166.2374 14.2167 1.4618 -177.8455 -179.1602 1.5324 -161.8868 17.5103 18.9018 -161.701 1.3511 -177.0819 -179.4856 2.0813 -179.6927 -0.3347 -0.1298 179.2282 179.6855 1.0975 0.1376 -178.4503 -179.7721 2.033 0.8264 -177.3686 179.6767 -0.4565 -0.9044 178.9624 179.0385 -0.9022 -1.6248 178.4345 179.6279 -0.4378 -1.9658 177.9685 -0.0885 -177.941 -179.4264 2.7211 0.298 179.4493 178.1548 -2.6939 -149.0823 -28.061 91.7253 33.0329 154.0542 -86.1595 -0.2266 -179.1263 178.0058 -0.8939 0.3813 179.8296 -179.4819 -0.0335 0.0736 -179.4559 178.6841 -0.8454 -0.3153 178.588 177.6241 -3.4725 0.2388 -179.2105 -177.7016 2.8491 27.851 149.0454 -91.5543 -154.2046 -33.0102 86.3902 -0.2894 179.2407 -179.4374 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 408.2319191999997 AuxInfo=1/0/N:30,29,25,20,24,18,19,22,23,28,16,14,13,12,11,21,17,15,10,9,27,26,4,5,6,1,2,3,8,7/E:(6,7)(8,9)(23,24,25)(26,27,28)/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,29.2/rA:43FFFFFFON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCC2C2HHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s10;s9;s10;s7s13s14;s11;s16;s12;s12;s11;;s18s21;s19s21;s17;s20s24;s1s2s3s17;s4s5s6s21;s7;s28;s29;s13;s14;s16;s18;s19;s20;s22;s23;s24;s25;s28;s28;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.168853 0.000000 2.174543 2.174583 0.000000 11.975952 9.964209 10.541298 0.000000 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 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4.212311 0.000000 6.146293 5.119196 5.670899 8.711796 8.357623 8.559542 3.672611 1.373426 0.000000 7.634023 6.014046 7.002666 6.536941 6.525566 6.482620 3.753084 1.365134 2.362621 0.000000 4.840419 4.221470 4.540985 9.687704 9.039759 9.460546 4.915697 2.434189 1.494098 3.700562 0.000000 8.102498 6.194826 7.441904 5.072884 5.074013 5.034575 5.035763 2.429073 3.703823 1.494522 4.856166 0.000000 7.377922 6.505343 6.876450 9.299839 9.244302 9.224335 2.372046 2.434780 1.413037 2.785004 2.543956 4.278335 0.000000 8.705456 7.265109 8.062364 7.232602 7.574921 7.264790 2.494773 2.441360 2.795744 1.422304 4.288445 2.545069 2.445115 0.000000 8.579897 7.464260 7.993387 8.630715 8.891754 8.637865 1.395666 2.820466 2.434584 2.433324 3.823934 3.820296 1.414660 1.413963 0.000000 3.673813 2.820370 3.299752 9.384388 8.456135 9.156633 6.147608 2.801634 2.509997 4.161167 1.417839 4.969117 3.802050 5.094552 4.936617 0.000000 2.430709 2.433144 2.438506 10.519463 9.397178 10.237667 7.356394 4.205407 3.809499 5.566596 2.452189 6.318795 4.985882 6.482447 6.224736 1.408984 0.000000 9.463967 7.492584 8.673965 4.215827 4.829763 4.528692 5.397731 3.727077 4.893619 2.551839 6.151472 1.420784 5.204864 3.019676 4.421274 6.324614 7.682311 0.000000 7.384480 5.338706 6.883820 4.843149 4.232478 4.496344 6.237801 2.818500 4.183246 2.516406 4.993037 1.421092 5.095054 3.803102 4.935644 4.739711 5.944382 2.442884 0.000000 5.043329 5.045260 5.015073 11.075689 10.440115 10.794240 5.221266 3.742514 2.553144 4.900952 1.420215 6.164851 3.018625 5.220485 4.425199 2.440578 2.809868 7.422809 6.362489 0.000000 9.537999 7.355103 8.886906 2.431158 2.430595 2.437111 7.704061 5.069917 6.426239 4.332825 7.369356 2.838604 7.114325 5.233687 6.596203 7.107673 8.279591 2.440269 2.440325 8.744421 0.000000 10.110993 8.001914 9.329647 2.824193 3.679912 3.304447 6.783088 4.874600 6.137915 3.840909 7.289744 2.460345 6.569046 4.417792 5.823610 7.272040 8.561494 1.407494 2.822885 8.615965 1.413856 0.000000 8.189043 6.024126 7.686933 3.700284 2.849840 3.260689 7.469957 4.216996 5.584673 3.816188 6.337868 2.459613 6.480725 4.986888 6.223200 5.939077 7.037049 2.822850 1.405973 7.716561 1.415435 2.451890 0.000000 2.838290 3.697183 3.253900 11.810539 10.752759 11.483122 7.568321 5.083992 4.346035 6.432581 2.852266 7.376100 5.252016 7.137573 6.616400 2.457263 1.415470 8.735760 7.138137 2.448885 9.526226 9.717172 8.303918 0.000000 4.222968 4.837202 4.493547 12.050940 11.213504 11.723801 6.608276 4.885682 3.843552 6.141808 2.461105 7.297549 4.424561 6.585651 5.833056 2.821114 2.433495 8.609813 7.304052 1.410864 9.720009 9.728768 8.589157 1.410233 0.000000 1.417862 1.414503 1.426376 10.524033 9.156412 10.260008 8.653666 5.112958 5.025241 6.418661 3.823822 6.889660 6.302163 7.508699 7.445247 2.517043 1.502464 8.221547 6.257418 4.311883 8.419360 8.905335 7.124397 2.520032 3.808504 0.000000 10.540223 8.315084 9.918729 1.416631 1.415544 1.427718 9.151051 6.535475 7.900242 5.832465 8.782473 4.338412 8.613553 6.701094 8.077944 8.415639 9.506639 3.813807 3.813215 10.166218 1.500503 2.523501 2.524304 10.799433 11.084642 9.488709 0.000000 11.036489 9.889323 10.396595 9.294886 10.081394 9.443662 1.487756 5.130205 4.893491 4.312949 6.250308 5.294993 3.732945 2.892635 2.459500 7.394090 8.670853 5.272742 6.627145 6.670132 7.662689 6.559015 7.692658 8.980978 8.067881 9.899638 9.017153 0.000000 12.140524 11.145498 11.517310 10.625509 11.506754 10.799853 2.395596 6.472878 6.061098 5.746976 7.303793 6.757151 4.762985 4.334238 3.689433 8.541305 9.744564 6.690010 8.086390 7.504736 9.085030 7.939748 9.150107 9.898487 8.856258 11.045014 10.410185 1.462251 0.000000 13.152728 12.259732 12.542034 11.751461 12.702429 11.944567 3.487074 7.651383 7.151088 6.969272 8.315113 7.986610 5.801725 5.560535 4.842382 9.598966 10.748519 7.885762 9.316185 8.376743 10.280331 9.107689 10.373935 10.798375 9.679217 12.088735 11.582000 2.692372 1.230693 0.000000 7.572985 7.006888 7.132815 10.382786 10.320797 10.309119 2.546399 3.432688 2.203311 3.876508 2.817620 5.369804 1.091851 3.424839 2.160101 4.200578 5.176924 6.271921 6.159317 2.754922 8.205482 7.646339 7.552549 5.151911 4.101027 6.594641 9.704740 4.030593 4.769285 5.648556 0.000000 9.725071 8.189535 9.052891 6.844911 7.491650 6.952311 2.800981 3.417931 3.885872 2.184135 5.377587 2.770268 3.446156 1.091286 2.193758 6.144925 7.541858 2.715486 4.143677 6.295920 5.076143 4.045276 5.117060 8.224889 7.668786 8.518369 6.461709 2.598291 4.045500 5.264691 4.340513 0.000000 4.026617 2.515644 3.421533 8.369999 7.395158 8.195819 6.291009 2.413320 2.683519 3.680852 2.161915 4.215025 4.076134 4.827342 4.972800 1.093024 2.187140 5.557819 3.830242 3.424094 6.134387 6.388512 4.952672 3.454064 3.913976 2.746683 7.402773 7.392502 8.649203 9.771775 4.702162 5.802285 0.000000 10.136881 8.258516 9.262601 4.841192 5.774560 5.346704 4.830636 4.100099 5.062151 2.792257 6.437741 2.190932 5.082380 2.730027 4.075523 6.803080 8.195545 1.094616 3.443232 7.613003 3.422791 2.156052 3.916861 9.149321 8.880814 8.861300 4.678177 4.489346 5.849021 7.012215 6.085710 2.122825 6.143669 0.000000 6.347076 4.359186 6.016607 5.816063 4.902441 5.315943 6.338444 2.446052 3.714927 2.690478 4.256820 2.163649 4.833726 4.077469 4.972651 3.852628 4.979299 3.425611 1.092957 5.611081 3.438156 3.915637 2.179261 6.183667 6.436778 5.273543 4.700882 6.948632 8.382055 9.601580 5.831698 4.648241 2.955617 4.338970 0.000000 6.101695 6.112363 6.080034 11.491480 11.029668 11.209040 4.613169 4.122862 2.791794 5.077901 2.188599 6.463169 2.717983 5.099222 4.072163 3.439643 3.904184 7.626457 6.852677 1.094682 9.172117 8.900736 8.243519 3.430617 2.162646 5.406325 10.631024 6.088843 6.768922 7.553527 2.118941 6.120945 4.335707 7.681026 6.205356 0.000000 11.176311 9.054798 10.321511 2.494047 4.009572 3.411175 7.288951 5.846470 7.056233 4.724629 8.267483 3.451401 7.357896 5.080213 6.477537 8.301374 9.603895 2.175167 3.916844 9.571358 2.177375 1.094115 3.442429 10.747549 10.720554 9.952277 2.732695 6.859980 8.157232 9.267912 8.411392 4.516643 7.427932 2.481337 5.009540 9.800545 0.000000 7.912976 5.732830 7.554308 4.045607 2.547191 3.332190 8.394029 4.856911 6.188654 4.688739 6.735887 3.450400 7.217427 5.939967 7.104784 6.142221 7.079730 3.917101 2.173110 8.098251 2.179845 3.442985 1.094289 8.390352 8.828673 6.964105 2.734644 8.698584 10.157021 11.383003 8.259541 6.147110 5.132456 5.010969 2.517686 8.722134 4.345620 0.000000 2.535657 4.041496 3.323119 12.696356 11.524167 12.340050 8.622130 6.146833 5.440082 7.502687 3.946413 8.396340 6.326233 8.230786 7.700451 3.447325 2.183187 9.764218 8.073229 3.443671 10.437745 10.700638 9.176874 1.094195 2.182477 2.731527 11.660635 10.048356 10.930861 11.798915 6.167342 9.317500 4.359091 10.208394 7.084927 4.335255 11.740738 9.175829 0.000000 4.881188 5.804345 5.305310 13.100881 12.289155 12.745022 7.083843 5.860009 4.724311 7.062637 3.449586 8.280875 5.080884 7.373007 6.481416 3.915595 3.427461 9.570934 8.340805 2.173646 10.759297 10.727625 9.640757 2.171709 1.094524 4.689019 12.136097 8.564487 9.207155 9.924473 4.555650 8.437994 5.008395 9.784963 7.482600 2.482744 11.705114 9.888513 2.511765 0.000000 11.173152 9.880026 10.333925 8.681674 9.606423 9.074328 2.128846 5.130847 5.073769 4.186839 6.477376 5.003149 4.058231 2.826900 2.738112 7.499511 8.817475 4.782494 6.400549 7.050983 7.218255 6.025161 7.378910 9.248975 8.443990 9.953631 8.537104 1.109224 2.121541 3.242337 4.487476 2.357008 7.378482 3.879853 6.840168 6.588102 6.232502 8.425771 10.325918 9.020905 0.000000 11.156798 9.932944 10.672458 8.871121 9.662929 8.817764 2.128886 5.134821 5.071393 4.199976 6.469766 5.021314 4.061174 2.836462 2.743218 7.560644 8.865790 4.947540 6.308568 6.966102 7.233544 6.158272 7.299267 9.237178 8.369675 10.058909 8.539859 1.109110 2.121002 3.241289 4.498403 2.344099 7.493631 4.227451 6.677362 6.428128 6.451213 8.293744 10.311755 8.902109 1.804734 0.000000 14.060729 13.246518 13.461033 12.754363 13.754123 12.960563 4.497056 8.690645 8.132720 8.038401 9.237751 9.061399 6.758209 6.632679 5.873169 10.549584 11.656416 8.940024 10.390828 9.200106 11.332810 10.142761 11.445212 11.628481 10.457645 13.022874 12.617541 3.767589 2.305958 1.075287 6.505330 6.334491 10.768571 8.047246 10.668251 8.321580 10.264160 12.455449 12.600716 10.621513 4.272675 4.271504 0.000000 0.1182060 0.0853545 0.0508556 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= 303 303 304 304 304 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 21321 NPrTT= 112297 LenC2= 15698 LenP2D= 47944. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 5.30D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 301 302 302 303 303 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1572.86066322199 -1572.95627423561 -0.095611013615 -1573.23712183323 -0.280847597619 -1573.25205142567 -0.014929592440 -1573.27381505638 -0.021763630708 -1573.27715281991 -0.003337763534 -1573.27747632937 -0.000323509459 -1573.27750624971 -0.000029920343 -1573.27747294135 0.000033308357 -1573.27748610794 -0.000013166588 -1573.27747608025 0.000010027693 -1573.27749326603 -0.000017185781 -1573.27749361938 -0.000000353351 -1573.27749362890 -0.000000009520 -1573.27749362952 -0.000000000618 -1573.27749362960 -0.000000000078 -1573.27749362957 0.000000000027 -1573.27749363 17 1.568379421366e+03 -9.047893794750e+03 3.229262217616e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 341376 IEndB= 341376 NGot= 939524096 MDV= 939305963 LenX= 939305963 LenY= 939199246 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 6.00995686e-01 -2.90507771e+00 -3.72954654e-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 42 43 9 9 9 9 9 9 8 7 6 6 6 6 6 6 6 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 0.040457148 0.013212035 -0.007403107 -0.033760801 0.025153678 -0.019355649 -0.009898248 -0.006746632 0.046002430 -0.028766382 -0.023993297 0.021726397 0.013609842 0.039426544 0.020247004 -0.012955087 0.009366208 -0.044924559 0.033959598 -0.014402876 -0.007214038 -0.000587394 0.003378575 0.000856871 0.000256225 0.008522541 -0.002091798 -0.001681432 0.013893505 0.001117949 0.007793119 0.001213182 0.000928650 -0.003090458 -0.003493753 0.000193567 0.007563657 -0.019542827 -0.002810720 -0.007780695 -0.007974591 0.000550984 -0.008255555 0.001272894 -0.000055681 -0.004544785 0.012718848 0.008238252 0.003740993 0.001649910 -0.002205533 -0.013714631 -0.001644693 0.005365566 -0.001143055 0.016649234 -0.007581720 0.013416135 -0.005060143 -0.007081102 -0.008236183 0.000394508 0.004246247 -0.006465683 -0.008041565 0.006322211 0.004266871 0.009369426 -0.005931795 0.015203757 0.004327584 -0.003373281 0.005042461 -0.003450054 -0.003449347 0.001976834 -0.021467352 -0.011911400 0.018565461 -0.016702355 0.001484971 -0.016425456 -0.019641368 0.009773278 -0.012723080 0.051893094 -0.022225258 0.013918724 -0.050327640 0.018122173 0.004422965 -0.001302802 0.000813039 -0.004906997 -0.000308467 -0.000418117 -0.006562627 -0.002671107 -0.000273318 0.003419779 -0.004930160 0.001590716 0.006013647 -0.003335419 0.000561676 -0.004373883 -0.005274896 -0.001436115 -0.005279118 0.000647937 0.002094407 -0.000759477 0.005154244 -0.002289178 0.003526652 0.004682661 0.001069114 0.004675455 -0.001608031 -0.002815802 -0.002775893 0.007020291 0.003932762 -0.008966878 -0.001453346 -0.002818360 0.001824473 -0.006573523 0.002427613 0.051893094 0.014123425 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1573.31609666222 -1573.31611961327 -0.000022951052 -1573.31611961042 0.000000002852 -1573.31611975708 -0.000000146658 -1573.31611977848 -0.000000021403 -1573.31611978738 -0.000000008901 -1573.31611978746 -0.000000000075 -1573.31611978741 0.000000000049 -1573.31611979 8 1.566022272033e+03 -8.943079840313e+03 3.178436256467e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 341376 IEndB= 341376 NGot= 939524096 MDV= 939305963 LenX= 939305963 LenY= 939199246 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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-10.153987 -10.152825 -10.012523 -10.007768 -9.977815 -9.975676 -9.954549 -9.953337 -9.948209 -9.946119 -9.944769 -9.941753 -9.941228 -9.939987 -9.938154 -9.938066 -9.937515 -9.937033 -9.936350 -9.935471 -9.933927 -9.928884 -1.187728 -1.186775 -1.114627 -1.113365 -1.106238 -1.105527 -1.007675 -0.894142 -0.818872 -0.813866 -0.769533 -0.762407 -0.738278 -0.730685 -0.720924 -0.707247 -0.697720 -0.671761 -0.652734 -0.642752 -0.616004 -0.599132 -0.582996 -0.574691 -0.561340 -0.556935 -0.527051 -0.519544 -0.517286 -0.514339 -0.514014 -0.513353 -0.512183 -0.497539 -0.483464 -0.469615 -0.463710 -0.458885 -0.452442 -0.449272 -0.430991 -0.425045 -0.422589 -0.415748 -0.408306 -0.403262 -0.397096 -0.389704 -0.388552 -0.388382 -0.387366 -0.382669 -0.370389 -0.369184 -0.366706 -0.363180 -0.358304 -0.356878 -0.352502 -0.351312 -0.343402 -0.342748 -0.338526 -0.337242 -0.332303 -0.331446 -0.327366 -0.321364 -0.297354 -0.277498 -0.268282 -0.259919 -0.257218 -0.255128 -0.240697 -0.232751 -0.230000 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-175.4677 8.0473 -8.3279 -4.0495 -5.8038 8.1796 -2.3757 8.0473 -8.3279 -4.0495 258.7512 -276.6707 19.7228 -45.4824 -158.8574 -6.3312 -4.6683 4.6394 8.2823 5.0809 -13236.4577 -7938.0140 -439.4570 361.8147 -86.8815 -115.2839 -19.4809 195.4567 131.0034 -4264.7992 -2330.8744 -1789.0492 28.0514 48.4642 -18.0051 0 -1573.3161198 5.538E-9 6.025E-6 -4.3150012,6.081302,-1.7663008,5.9829886,-6.1915619,-3.0107139 C01 [X(C22H13F6N1O1)] 0.6499233 -3.3889893 -0.1502988 @ -0.000016760 -0.000017782 0.000014790 0.000004731 -0.000004596 -0.000008406 0.000007397 0.000006120 0.000020853 -0.000000608 -0.000006042 -0.000002465 0.000000935 -0.000004782 -0.000003980 -0.000005950 -0.000005379 -0.000005601 0.000009320 -0.000002403 0.000006575 -0.000008792 -0.000001202 -0.000009119 0.000007664 -0.000003241 0.000001333 0.000007657 0.000011002 0.000004433 -0.000001084 0.000000697 0.000006985 -0.000000635 -0.000000524 -0.000004053 0.000005598 0.000004719 0.000007836 0.000008870 -0.000014987 -0.000002421 -0.000012420 0.000005905 -0.000002240 -0.000000142 -0.000001546 0.000002103 -0.000007846 0.000003965 0.000002377 -0.000003942 0.000000354 -0.000002139 -0.000001198 0.000000440 0.000000988 -0.000001043 -0.000000108 -0.000005879 0.000001588 0.000006416 -0.000004393 0.000000229 -0.000005252 0.000000700 0.000000708 -0.000002817 0.000002582 -0.000002127 0.000001848 -0.000004622 0.000003031 0.000004047 0.000003739 -0.000002428 0.000019901 -0.000027243 0.000000985 0.000001789 -0.000004829 -0.000005714 -0.000000096 -0.000001639 0.000004663 0.000001086 0.000002577 0.000002710 0.000000661 0.000003180 0.000002621 0.000001456 0.000002615 0.000001599 -0.000002117 0.000003160 -0.000000873 0.000001819 -0.000000138 -0.000002158 0.000000585 -0.000001585 -0.000000519 -0.000002232 -0.000002972 -0.000003458 0.000000953 -0.000000745 -0.000001616 -0.000002695 -0.000002931 -0.000002559 -0.000002561 -0.000004222 0.000001668 0.000002348 0.000002530 0.000000899 0.000003381 0.000003141 0.000002435 -0.000000247 0.000002416 0.000003130 0.000001021 0.000002632 0.000003433 0.000000097 0.000004075 408.2319191999997 AuxInfo=1/0/N:30,29,25,20,24,18,19,22,23,28,16,14,13,12,11,21,17,15,10,9,27,26,4,5,6,1,2,3,8,7/E:(6,7)(8,9)(23,24,25)(26,27,28)/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,29.2/rA:43FFFFFFON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCC2C2HHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s10;s9;s10;s7s13s14;s11;s16;s12;s12;s11;;s18s21;s19s21;s17;s20s24;s1s2s3s17;s4s5s6s21;s7;s28;s29;s13;s14;s16;s18;s19;s20;s22;s23;s24;s25;s28;s28;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000178355 EM64L-G09RevD.01 13-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C22H13F6NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 408.2319191999997 0 1 AuxInfo=1/0/N:30,29,25,20,24,18,19,22,23,28,16,14,13,12,11,21,17,15,10,9,27,26,4,5,6,1,2,3,8,7/E:(6,7)(8,9)(23,24,25)(26,27,28)/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,29.2/rA:43FFFFFFON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCC2C2HHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s10;s9;s10;s7s13s14;s11;s16;s12;s12;s11;;s18s21;s19s21;s17;s20s24;s1s2s3s17;s4s5s6s21;s7;s28;s29;s13;s14;s16;s18;s19;s20;s22;s23;s24;s25;s28;s28;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13115.inp" -scrdir="/scratch/" chk=000178355-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 000178355 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 19 19 19 19 19 19 16 14 12 12 12 12 12 12 12 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 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 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 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 1 1 1 1 1 0 2 0 0 0 0 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 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 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| 0.000052 0.000016 0.113483 0.019352 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.463714e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2625.3051763412 326 772 326 107 107 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 43 43 43 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 0 0 408.2319191999997 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0.000000 4.840420 4.221471 4.540985 9.687704 9.039759 9.460546 4.915697 2.434189 1.494098 3.700562 0.000000 8.102498 6.194826 7.441904 5.072885 5.074014 5.034576 5.035763 2.429073 3.703823 1.494521 4.856165 0.000000 7.377922 6.505343 6.876449 9.299839 9.244302 9.224335 2.372046 2.434780 1.413037 2.785005 2.543955 4.278335 0.000000 8.705456 7.265110 8.062364 7.232602 7.574921 7.264790 2.494773 2.441360 2.795744 1.422305 4.288445 2.545069 2.445116 0.000000 8.579897 7.464259 7.993386 8.630715 8.891754 8.637864 1.395667 2.820465 2.434584 2.433324 3.823933 3.820295 1.414660 1.413963 0.000000 3.673813 2.820370 3.299751 9.384389 8.456135 9.156633 6.147608 2.801634 2.509998 4.161168 1.417839 4.969117 3.802050 5.094553 4.936617 0.000000 2.430709 2.433145 2.438506 10.519463 9.397179 10.237666 7.356394 4.205407 3.809499 5.566596 2.452189 6.318795 4.985882 6.482447 6.224736 1.408984 0.000000 9.463967 7.492584 8.673965 4.215827 4.829763 4.528691 5.397732 3.727078 4.893619 2.551839 6.151472 1.420784 5.204865 3.019677 4.421275 6.324615 7.682311 0.000000 7.384480 5.338706 6.883819 4.843149 4.232479 4.496344 6.237800 2.818499 4.183245 2.516405 4.993036 1.421093 5.095053 3.803102 4.935643 4.739712 5.944382 2.442883 0.000000 5.043329 5.045260 5.015072 11.075689 10.440115 10.794239 5.221266 3.742514 2.553145 4.900952 1.420215 6.164850 3.018625 5.220486 4.425199 2.440577 2.809867 7.422809 6.362488 0.000000 9.537999 7.355103 8.886905 2.431158 2.430595 2.437111 7.704061 5.069917 6.426239 4.332824 7.369356 2.838605 7.114325 5.233687 6.596203 7.107674 8.279591 2.440268 2.440326 8.744421 0.000000 10.110992 8.001914 9.329647 2.824193 3.679913 3.304448 6.783087 4.874600 6.137915 3.840909 7.289744 2.460345 6.569046 4.417791 5.823609 7.272040 8.561494 1.407493 2.822885 8.615965 1.413857 0.000000 8.189043 6.024126 7.686933 3.700284 2.849840 3.260689 7.469957 4.216996 5.584673 3.816187 6.337867 2.459613 6.480725 4.986888 6.223200 5.939077 7.037049 2.822849 1.405974 7.716561 1.415435 2.451890 0.000000 2.838289 3.697183 3.253899 11.810540 10.752759 11.483122 7.568321 5.083992 4.346036 6.432581 2.852267 7.376100 5.252016 7.137574 6.616400 2.457263 1.415470 8.735761 7.138137 2.448886 9.526226 9.717172 8.303918 0.000000 4.222968 4.837203 4.493547 12.050940 11.213504 11.723801 6.608276 4.885682 3.843552 6.141808 2.461105 7.297549 4.424561 6.585652 5.833055 2.821114 2.433496 8.609813 7.304052 1.410864 9.720009 9.728767 8.589157 1.410233 0.000000 1.417863 1.414503 1.426375 10.524033 9.156413 10.260008 8.653667 5.112959 5.025241 6.418661 3.823823 6.889660 6.302163 7.508700 7.445246 2.517043 1.502464 8.221547 6.257418 4.311883 8.419360 8.905335 7.124398 2.520032 3.808505 0.000000 10.540224 8.315084 9.918729 1.416631 1.415544 1.427718 9.151051 6.535475 7.900242 5.832465 8.782473 4.338413 8.613553 6.701094 8.077944 8.415640 9.506639 3.813806 3.813216 10.166219 1.500503 2.523501 2.524304 10.799434 11.084643 9.488709 0.000000 11.036489 9.889324 10.396594 9.294886 10.081395 9.443662 1.487755 5.130206 4.893491 4.312950 6.250308 5.294993 3.732945 2.892635 2.459501 7.394091 8.670853 5.272743 6.627145 6.670132 7.662689 6.559014 7.692658 8.980978 8.067881 9.899638 9.017154 0.000000 12.140524 11.145497 11.517309 10.625508 11.506754 10.799852 2.395596 6.472878 6.061097 5.746976 7.303793 6.757150 4.762985 4.334237 3.689433 8.541305 9.744564 6.690010 8.086389 7.504737 9.085029 7.939747 9.150106 9.898487 8.856257 11.045014 10.410184 1.462250 0.000000 13.152728 12.259732 12.542033 11.751461 12.702429 11.944567 3.487074 7.651382 7.151088 6.969271 8.315112 7.986609 5.801724 5.560535 4.842382 9.598966 10.748519 7.885762 9.316184 8.376743 10.280331 9.107688 10.373934 10.798376 9.679217 12.088735 11.582000 2.692372 1.230693 0.000000 7.572985 7.006888 7.132814 10.382786 10.320798 10.309118 2.546399 3.432687 2.203311 3.876508 2.817620 5.369804 1.091851 3.424840 2.160101 4.200577 5.176924 6.271921 6.159317 2.754923 8.205482 7.646339 7.552548 5.151912 4.101027 6.594641 9.704740 4.030593 4.769285 5.648555 0.000000 9.725072 8.189535 9.052891 6.844911 7.491651 6.952311 2.800981 3.417932 3.885872 2.184136 5.377587 2.770268 3.446157 1.091286 2.193758 6.144926 7.541858 2.715487 4.143677 6.295921 5.076144 4.045276 5.117060 8.224890 7.668787 8.518370 6.461710 2.598291 4.045499 5.264691 4.340513 0.000000 4.026617 2.515645 3.421533 8.369999 7.395159 8.195819 6.291008 2.413319 2.683519 3.680852 2.161915 4.215024 4.076134 4.827342 4.972799 1.093024 2.187140 5.557819 3.830241 3.424094 6.134387 6.388512 4.952672 3.454064 3.913976 2.746683 7.402773 7.392502 8.649202 9.771774 4.702161 5.802285 0.000000 10.136881 8.258516 9.262601 4.841192 5.774560 5.346704 4.830637 4.100099 5.062151 2.792257 6.437741 2.190931 5.082380 2.730027 4.075523 6.803080 8.195546 1.094616 3.443232 7.613003 3.422791 2.156051 3.916860 9.149322 8.880814 8.861300 4.678176 4.489347 5.849020 7.012215 6.085710 2.122825 6.143669 0.000000 6.347076 4.359186 6.016607 5.816063 4.902442 5.315943 6.338444 2.446052 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6.735887 3.450401 7.217427 5.939968 7.104784 6.142221 7.079730 3.917100 2.173111 8.098251 2.179846 3.442986 1.094289 8.390353 8.828673 6.964105 2.734644 8.698584 10.157021 11.383002 8.259541 6.147111 5.132456 5.010970 2.517686 8.722135 4.345620 0.000000 2.535658 4.041497 3.323119 12.696356 11.524168 12.340050 8.622130 6.146833 5.440082 7.502687 3.946413 8.396340 6.326232 8.230787 7.700451 3.447325 2.183188 9.764219 8.073229 3.443670 10.437745 10.700638 9.176874 1.094194 2.182477 2.731528 11.660635 10.048356 10.930861 11.798915 6.167342 9.317500 4.359091 10.208394 7.084927 4.335254 11.740738 9.175829 0.000000 4.881189 5.804346 5.305310 13.100881 12.289156 12.745022 7.083844 5.860010 4.724311 7.062638 3.449586 8.280875 5.080884 7.373007 6.481415 3.915595 3.427461 9.570935 8.340804 2.173646 10.759297 10.727625 9.640757 2.171710 1.094524 4.689019 12.136097 8.564487 9.207155 9.924473 4.555650 8.437995 5.008396 9.784964 7.482600 2.482744 11.705115 9.888514 2.511764 0.000000 11.173152 9.880026 10.333924 8.681674 9.606423 9.074328 2.128845 5.130847 5.073769 4.186838 6.477375 5.003148 4.058230 2.826898 2.738112 7.499511 8.817474 4.782494 6.400548 7.050983 7.218254 6.025160 7.378909 9.248976 8.443989 9.953630 8.537104 1.109224 2.121540 3.242337 4.487476 2.357007 7.378481 3.879853 6.840167 6.588102 6.232503 8.425770 10.325918 9.020905 0.000000 11.156797 9.932944 10.672457 8.871121 9.662929 8.817764 2.128885 5.134821 5.071392 4.199976 6.469765 5.021314 4.061173 2.836461 2.743218 7.560644 8.865789 4.947541 6.308568 6.966102 7.233544 6.158271 7.299267 9.237178 8.369674 10.058908 8.539859 1.109110 2.121001 3.241288 4.498403 2.344098 7.493630 4.227451 6.677361 6.428128 6.451214 8.293744 10.311754 8.902108 1.804733 0.000000 14.060729 13.246519 13.461033 12.754363 13.754124 12.960564 4.497056 8.690645 8.132720 8.038402 9.237751 9.061399 6.758209 6.632679 5.873170 10.549585 11.656417 8.940025 10.390828 9.200107 11.332810 10.142761 11.445212 11.628482 10.457645 13.022874 12.617542 3.767590 2.305959 1.075288 6.505331 6.334491 10.768571 8.047247 10.668251 8.321580 10.264161 12.455449 12.600716 10.621513 4.272675 4.271504 0.000000 C22H13F6NO 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 0 0 408.2319191999997 AuxInfo=1/0/N:30,29,25,20,24,18,19,22,23,28,16,14,13,12,11,21,17,15,10,9,27,26,4,5,6,1,2,3,8,7/E:(6,7)(8,9)(23,24,25)(26,27,28)/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,29.2/rA:43FFFFFFON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCC2C2HHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s10;s9;s10;s7s13s14;s11;s16;s12;s12;s11;;s18s21;s19s21;s17;s20s24;s1s2s3s17;s4s5s6s21;s7;s28;s29;s13;s14;s16;s18;s19;s20;s22;s23;s24;s25;s28;s28;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1182060 0.0853545 0.0508556 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= 21321 NPrTT= 112297 LenC2= 15698 LenP2D= 47944. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 5.30D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 302 302 303 303 303 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1572.90265244959 -1572.94810554805 -0.045453098459 -1573.27569558616 -0.327590038109 -1573.28936351688 -0.013667930723 -1573.31029112192 -0.020927605045 -1573.31542291429 -0.005131792364 -1573.31597136640 -0.000548452113 -1573.31601867127 -0.000047304868 -1573.31602520685 -0.000006535580 -1573.31608476732 -0.000059560472 -1573.31609960062 -0.000014833294 -1573.31609766966 0.000001930954 -1573.31609984729 -0.000002177623 -1573.31609990851 -0.000000061229 -1573.31609990940 -0.000000000888 -1573.31609990965 -0.000000000251 -1573.31609990970 -0.000000000045 -1573.31609990968 0.000000000019 -1573.31609991 18 1.566022375734e+03 -8.943079987488e+03 3.178436335503e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 341908 IEndB= 341908 NGot= 402653184 MDV= 402434519 LenX= 402434519 LenY= 402327802 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 402652424 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 600000000 NMat= 132 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 2.34D-14 1.00D-09 XBig12= 7.73D+02 1.15D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 2.34D-14 1.00D-09 XBig12= 2.57D+02 2.14D+00. 129 vectors produced by pass 2 Test12= 2.34D-14 1.00D-09 XBig12= 1.19D+00 1.45D-01. 129 vectors produced by pass 3 Test12= 2.34D-14 1.00D-09 XBig12= 6.51D-04 4.14D-03. 116 vectors produced by pass 4 Test12= 2.34D-14 1.00D-09 XBig12= 1.39D-07 3.11D-05. 26 vectors produced by pass 5 Test12= 2.34D-14 1.00D-09 XBig12= 1.84D-11 2.49D-07. 3 vectors produced by pass 6 Test12= 2.34D-14 1.00D-09 XBig12= 4.84D-15 7.30D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 661 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 276.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 354.676 -4.690 355.812 16.579 6.922 118.734 620.718 -16.741 665.798 43.561 19.676 200.350 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7460.900S 2017-09-13T23:30:22.000+02:00 -24.30632 -24.30536 -24.30500 -24.30428 -24.29855 -24.29772 -18.83090 -14.01575 -10.15399 -10.15283 -10.01252 -10.00777 -9.97781 -9.97567 -9.95455 -9.95333 -9.94821 -9.94612 -9.94477 -9.94175 -9.94123 -9.93999 -9.93815 -9.93806 -9.93751 -9.93703 -9.93635 -9.93547 -9.93392 -9.92888 -1.18773 -1.18677 -1.11463 -1.11336 -1.10624 -1.10553 -1.00767 -0.89414 -0.81887 -0.81386 -0.76953 -0.76241 -0.73828 -0.73069 -0.72092 -0.70725 -0.69772 -0.67176 -0.65273 -0.64275 -0.61600 -0.59913 -0.58299 -0.57469 -0.56134 -0.55693 -0.52705 -0.51954 -0.51728 -0.51434 -0.51401 -0.51335 -0.51218 -0.49754 -0.48346 -0.46961 -0.46371 -0.45888 -0.45244 -0.44927 -0.43099 -0.42505 -0.42259 -0.41575 -0.40831 -0.40326 -0.39710 -0.38970 -0.38855 -0.38838 -0.38737 -0.38267 -0.37039 -0.36918 -0.36671 -0.36318 -0.35830 -0.35688 -0.35250 -0.35131 -0.34340 -0.34275 -0.33853 -0.33724 -0.33230 -0.33145 -0.32737 -0.32136 -0.29735 -0.27750 -0.26828 -0.25992 -0.25722 -0.25513 -0.24070 -0.23275 -0.23000 -0.10937 -0.09875 -0.07881 -0.06552 -0.05086 -0.04956 -0.03455 -0.01685 0.02706 0.03054 0.03204 0.04043 0.04294 0.04442 0.05138 0.06377 0.07585 0.07750 0.07942 0.08274 0.09275 0.10128 0.10729 0.11507 0.11685 0.12742 0.13036 0.14012 0.14576 0.14710 0.15594 0.15909 0.16010 0.16800 0.17311 0.17583 0.17805 0.18834 0.19747 0.19953 0.20660 0.21374 0.21697 0.22302 0.22826 0.22987 0.23542 0.24150 0.24453 0.24773 0.25026 0.25671 0.26678 0.27176 0.27305 0.27802 0.28436 0.28681 0.29000 0.29445 0.29555 0.30034 0.30690 0.31403 0.31829 0.31989 0.32761 0.33135 0.33472 0.33940 0.34183 0.34851 0.35130 0.35940 0.36475 0.36741 0.37543 0.37839 0.38344 0.38592 0.38911 0.39116 0.39483 0.39623 0.40156 0.40555 0.40844 0.41116 0.41545 0.42059 0.42354 0.43155 0.43547 0.44391 0.45757 0.46223 0.47412 0.47941 0.48577 0.49500 0.51295 0.53088 0.54292 0.54930 0.55321 0.56349 0.57503 0.59213 0.60204 0.60760 0.61381 0.62201 0.64366 0.65082 0.65379 0.65824 0.68428 0.69729 0.71496 0.71950 0.74063 0.74343 0.75746 0.76163 0.77060 0.77829 0.78158 0.78828 0.79673 0.80505 0.81227 0.81742 0.85356 0.86081 0.86644 0.87385 0.87992 0.89876 0.90857 0.91613 0.92580 0.93086 0.93934 0.94177 0.95154 0.95715 0.96400 0.98394 0.99042 1.00033 1.00876 1.02247 1.02532 1.03203 1.04135 1.05128 1.06951 1.07752 1.08807 1.09265 1.09892 1.11261 1.11907 1.12471 1.13422 1.15529 1.18189 1.18199 1.18902 1.20891 1.21723 1.23788 1.25419 1.25506 1.29554 1.32285 1.34398 1.37870 1.42730 1.45137 1.46573 1.48030 1.76503 1.79395 1.80075 1.84352 1.84627 2.17242 2.17772 22.20172 22.31759 22.34902 22.38512 22.41990 22.43406 22.51332 22.51611 22.54081 22.54962 22.57081 22.59400 22.61001 22.65749 22.66933 22.69573 22.70724 22.70824 22.72767 22.74259 22.76633 22.77242 31.54958 41.52661 52.90796 52.91052 52.92867 52.93043 53.05748 53.05921 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 42 43 F F F F F F O N C C C C C C C 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 -0.166203 -0.164287 -0.164520 -0.166471 -0.162983 -0.165748 -0.247651 -0.095999 0.065037 0.046916 0.372329 0.368484 -0.422422 -0.446861 0.381225 -0.481242 0.293506 -0.360999 -0.359286 -0.368265 0.288327 -0.364743 -0.341037 -0.345420 -0.228924 0.240935 0.250377 -0.364048 0.194100 -0.441101 0.256235 0.248280 0.304742 0.226235 0.284130 0.233392 0.262907 0.265349 0.266528 0.238970 0.242755 0.244632 0.282820 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 F F F F F F O N C C C C C C C C C C C C C C C C C C C C C C -0.166203 -0.164287 -0.164520 -0.166471 -0.162983 -0.165748 -0.247651 -0.095999 0.065037 0.046916 0.372329 0.368484 -0.166187 -0.198580 0.381225 -0.176499 0.293506 -0.134764 -0.075156 -0.134873 0.288327 -0.101835 -0.075688 -0.078892 0.010046 0.240935 0.250377 0.123339 0.194100 -0.158281 0.00000 -5.82064937e-01 3.39809171e+00 -2.10697816e-01 3.54675769e+02 -4.69004952e+00 3.55812223e+02 1.65792331e+01 6.92217582e+00 1.18734351e+02 -4.9145 -2.3311 0.0005 0.0007 0.0010 3.2664 11.4203 13.0227 20.3640 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 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|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 11.3767 12.9756 20.2429 26.8044 34.2457 35.4521 48.8779 58.3831 73.4169 98.1683 109.7250 123.6035 134.3733 157.4393 160.9846 198.1331 217.3764 225.1166 228.9759 238.0729 250.6880 302.4280 312.2094 324.3079 334.8577 358.0586 361.7413 368.6787 399.6589 404.2112 420.8786 427.8031 450.9934 454.2999 469.1691 514.4660 522.5526 555.3458 564.2989 578.9106 603.5401 609.1805 618.0978 624.1456 633.5851 644.6611 650.7909 668.4217 691.4146 701.1923 708.5599 733.9136 740.7319 752.5528 815.1813 838.7005 844.8083 847.0590 868.3676 874.2879 877.9069 929.7843 953.1409 955.4070 958.2261 968.1078 981.6693 988.5180 989.6429 990.1684 991.8887 992.1929 995.3221 999.8845 1016.5637 1023.1693 1029.5383 1041.3196 1063.7166 1108.0014 1120.3740 1133.5614 1171.4746 1191.9178 1199.0194 1204.9184 1226.1016 1279.8939 1282.9294 1300.9307 1306.8009 1319.3591 1336.1912 1352.8929 1371.9119 1381.4884 1401.1679 1405.7832 1418.8377 1453.1249 1465.2082 1483.4514 1510.8532 1549.5145 1576.5430 1585.8025 1597.9806 1618.2531 1625.1069 2162.9504 2957.9782 3014.5010 3142.2643 3144.0403 3158.2439 3159.2015 3169.8614 3174.5790 3178.8095 3180.5939 3181.7131 3183.4443 3425.5765 8.2710 14.9863 14.9628 8.2910 7.7087 4.0524 7.4888 6.5499 3.8555 6.6810 4.4817 7.9973 5.4800 7.2140 6.8301 7.5182 5.8410 7.7520 5.5107 6.5526 6.9089 6.6933 7.2121 3.1805 9.1721 8.4143 8.1988 8.4219 6.0512 3.1707 6.2607 4.9802 6.7151 6.9531 5.9439 11.0552 9.4856 4.8065 5.4625 5.1774 9.1225 10.7945 8.1463 4.0187 6.9359 1.2315 8.3815 4.3042 1.2614 1.9024 8.7869 3.7690 6.2464 3.2509 1.6114 1.5355 1.6969 4.5884 3.1523 2.2361 1.7245 1.4226 3.1081 5.7619 2.4500 1.6259 5.0924 5.8603 1.6285 5.0369 1.4391 3.5197 3.6796 1.8231 6.0221 7.6690 3.0171 3.7181 2.1832 1.7571 2.0213 1.4968 2.0682 1.1040 1.1321 1.0533 1.8710 2.5089 4.2401 1.5657 1.4134 3.6463 2.1948 3.3989 2.5049 5.6080 7.0612 4.0642 3.4422 2.7177 1.2453 2.7482 2.8702 8.6244 5.4585 7.2225 6.0985 6.5593 6.3338 5.9878 1.0546 1.1058 1.0869 1.0883 1.0924 1.0895 1.0960 1.0977 1.0929 1.0919 1.0953 1.0923 1.1620 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