Gaussian 09 GINC-KIMIK2031 CBGUSER 000057024 EM64L-G09RevD.01 24-May-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 333.09040319999974 0 1 AuxInfo=1/0/N:14,15,10,11,12,13,16,17,18,19,9,8,6,7,20,21,5,1,2,4,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3/rA:40BrFONCC3C3CCC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s3;s4s8;s6;s6;s7;s7;s4;s4;s10;s11;s12;s13;s1s16s17;s2s18s19;s5;s8;s8;s9;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7706.inp" -scrdir="/scratch/" chk=000057024.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 000057024 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 79 19 16 14 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 1 1 1 1 1 1 78.9183361 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 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 3 1 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 21 5 8 9 14 15 6 7 22 10 11 12 13 9 23 24 25 26 16 27 17 28 18 29 19 30 31 32 33 34 35 36 20 37 20 38 21 39 21 40 1.8899 1.3393 1.4211 1.4216 1.4625 1.4625 1.4624 1.5165 1.5146 1.1002 1.3825 1.3826 1.3832 1.3834 1.5204 1.0951 1.0922 1.0977 1.0986 1.3949 1.0858 1.3948 1.0857 1.3948 1.0858 1.3949 1.0861 1.0944 1.0963 1.0971 1.0957 1.0962 1.0958 1.3949 1.087 1.395 1.087 1.395 1.086 1.395 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 9 9 14 3 3 3 6 6 7 5 5 10 5 5 12 3 3 3 9 9 23 4 4 4 8 8 25 6 6 16 6 6 17 7 7 18 7 7 19 4 4 4 31 31 32 4 4 4 34 34 35 10 10 20 11 11 20 12 12 21 13 13 21 1 1 16 2 2 18 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 8 14 15 15 6 7 22 7 22 22 10 11 11 12 13 13 9 23 24 23 24 24 8 25 26 25 26 26 16 27 27 17 28 28 18 29 29 19 30 30 31 32 33 32 33 33 34 35 36 35 36 36 20 37 37 20 38 38 21 39 39 21 40 40 16 17 17 18 19 19 111.5314 110.4463 110.4602 110.4562 111.3221 110.2598 106.1925 112.9635 106.9929 108.798 119.0942 119.1091 121.7967 119.1648 119.1544 121.6808 108.7461 106.3412 114.5718 110.7673 108.4941 107.9129 110.6746 110.0795 111.7888 108.3803 109.6744 106.0895 119.1015 121.5985 119.2994 119.1066 122.1087 118.7814 119.1608 121.5435 119.2947 119.1658 122.4934 118.3124 111.9406 112.595 110.2976 109.4611 104.6761 107.4823 110.6239 112.201 110.5712 108.3697 106.5254 108.3468 120.0023 119.0763 120.9214 119.9954 119.0929 120.9115 120.0059 120.0231 119.9709 119.9954 120.0402 119.9631 119.9906 120.0118 119.9976 119.9908 120.0179 119.9913 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 5 5 5 14 14 14 15 15 15 9 9 9 15 15 15 9 9 9 14 14 14 3 3 7 7 22 22 3 3 6 6 22 22 5 5 11 11 5 5 10 10 5 5 13 13 5 5 12 12 3 3 3 23 23 23 24 24 24 6 6 27 27 6 6 28 28 7 7 29 29 7 7 30 30 10 10 37 37 11 11 38 38 12 12 39 39 13 13 40 40 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 5 5 5 8 8 8 9 9 9 9 9 9 14 14 14 14 14 14 15 15 15 15 15 15 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 9 9 9 9 9 9 9 9 9 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 6 7 22 9 23 24 8 25 26 8 25 26 31 32 33 31 32 33 34 35 36 34 35 36 10 11 10 11 10 11 12 13 12 13 12 13 16 27 16 27 17 28 17 28 18 29 18 29 19 30 19 30 4 25 26 4 25 26 4 25 26 20 37 20 37 20 38 20 38 21 39 21 39 21 40 21 40 1 17 1 17 1 16 1 16 2 19 2 19 2 18 2 18 173.8091 -59.9979 57.7031 -179.998 -60.6767 58.434 -58.2351 -178.0223 64.3386 179.2717 59.4845 -58.1546 73.3021 -50.5244 -170.5807 -164.2023 71.9712 -48.0851 -176.6747 62.175 -58.9087 60.8378 -60.3124 178.6038 -150.0555 29.9929 85.2566 -94.695 -34.4415 145.6069 150.0086 -30.008 -84.727 95.2564 33.9272 -146.0894 -179.9409 0.343 0.0093 -179.7068 179.9396 0.6115 -0.0106 -179.3388 179.9943 -0.3697 0.0113 179.6473 -179.9907 -1.9636 -0.0077 178.0194 179.2645 -59.9337 55.467 62.7476 -176.4505 -61.0498 -55.5268 65.275 -179.3242 -0.012 -179.9477 179.7108 -0.2249 0.0146 -179.8474 179.3653 -0.4967 -0.0149 179.9049 -179.6592 0.2606 0.0078 179.5968 -178.1022 1.4869 179.9497 0.0162 -0.1158 179.9507 -179.951 -0.0175 -0.0916 179.8419 179.9688 0.0152 0.0489 -179.9047 -179.9652 -0.0116 0.4455 -179.601 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 214 240 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 40 40 40 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= 13366 NPrTT= 67278 LenC2= 11747 LenP2D= 36992. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 249 RedAO= T EigKep= 5.74D-04 NBF= 249 NBsUse= 249 1.00D-06 EigRej= -1.00D+00 NBFU= 249 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 214 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00079 0.00115 0.00212 0.00310 0.00462 0.00708 0.00838 0.01194 0.01604 0.01720 0.02056 0.02133 0.02152 0.02155 0.02156 0.02157 0.02158 0.02168 0.02184 0.02193 0.02202 0.02218 0.02241 0.02263 0.02283 0.02296 0.02393 0.04443 0.05347 0.05502 0.05801 0.06260 0.06616 0.07048 0.07062 0.07471 0.07541 0.08964 0.09250 0.10865 0.11445 0.12966 0.15012 0.15490 0.15602 0.15742 0.15984 0.15993 0.15999 0.16003 0.16012 0.16032 0.16042 0.16066 0.16120 0.16414 0.17429 0.17720 0.18275 0.19987 0.20511 0.21477 0.21723 0.21942 0.22161 0.22183 0.23028 0.23221 0.23657 0.24446 0.24989 0.25028 0.26463 0.26783 0.30436 0.31237 0.32549 0.33145 0.33747 0.33814 0.33914 0.33957 0.33997 0.34165 0.34186 0.34285 0.34335 0.34567 0.34784 0.35166 0.35174 0.35214 0.35274 0.35287 0.35309 0.35382 0.35613 0.36176 0.37267 0.37580 0.41475 0.42487 0.42556 0.43078 0.43319 0.46062 0.46356 0.46542 0.46811 0.47778 0.47827 0.48298 0.50285 0.52371 RFO step: Lambda=-1.00172814D-08. 1 2 0.00113252 0.00000054 0.00000032 0.00000001 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 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 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 3.71788 2.66408 2.78638 2.78183 2.79996 2.79183 2.79087 2.89351 2.89265 2.10896 2.67820 2.67261 2.67421 2.68135 2.90268 2.10173 2.09233 2.08808 2.11306 2.66785 2.07163 2.67290 2.06469 2.67265 2.07284 2.66330 2.06951 2.08568 2.11685 2.08755 2.08836 2.11620 2.08656 2.66512 2.06666 2.66135 2.06705 2.65297 2.06675 2.66032 2.06715 1.98030 1.97514 1.97281 1.95060 1.87029 1.94739 1.89072 1.97639 1.89500 1.88197 2.08831 2.11782 2.07670 2.10761 2.09524 2.08005 1.86063 1.90852 1.93766 1.94671 1.91824 1.89249 1.93998 1.89840 1.96630 1.88449 1.90371 1.86785 2.11210 2.09427 2.07676 2.10743 2.07533 2.10042 2.11209 2.08942 2.08168 2.10924 2.08108 2.09287 1.92835 1.97218 1.91240 1.88292 1.87899 1.88618 1.91085 1.98227 1.91670 1.88080 1.88326 1.88716 2.07345 2.10414 2.10558 2.07792 2.10147 2.10379 2.05805 2.12858 2.09655 2.06182 2.12750 2.09386 2.08057 2.08387 2.11874 2.06995 2.06814 2.14510 2.94014 -1.17039 0.89864 -3.07953 -0.97265 1.11475 -1.38539 2.82526 0.75734 2.65809 0.58555 -1.48236 0.96028 -1.15117 3.02776 -3.07176 1.09998 -1.00428 -3.04547 1.13469 -0.98072 0.98534 -1.11768 3.05009 3.04492 -0.12544 0.89001 -2.28035 -1.19958 1.91324 1.99560 -1.11974 -2.17567 0.99218 -0.07864 3.08921 3.11039 -0.04306 -0.00311 3.12662 -3.11650 0.02931 -0.00349 -3.14086 -3.12390 0.01743 -0.00833 3.13299 3.11883 -0.02142 0.00308 -3.13717 3.09188 -1.11043 0.91349 1.00966 3.09054 -1.16873 -1.08986 0.99101 3.01493 0.00540 -3.14083 -3.12444 0.01251 0.00761 -3.13658 -3.13827 0.00074 0.00709 -3.13972 -3.13424 0.00215 0.00314 3.14104 -3.13981 -0.00191 3.13822 -0.00116 0.00127 -3.13811 3.13854 -0.00527 -0.00046 3.13892 3.14051 -0.00061 0.00402 -3.13710 3.13763 -0.00443 -0.00034 3.14078 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 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-0.00104 -0.00127 -0.00111 -0.00134 0.00116 0.00098 0.00113 0.00094 0.00118 0.00100 -0.00022 -0.00014 0.00000 0.00009 0.00017 0.00025 -0.00006 0.00002 -0.00015 -0.00024 0.00003 -0.00006 0.00015 0.00026 -0.00004 0.00007 0.00040 0.00033 0.00030 0.00046 0.00039 0.00035 0.00038 0.00031 0.00027 0.00004 0.00004 -0.00005 -0.00004 0.00006 0.00004 -0.00001 -0.00004 -0.00001 -0.00004 0.00008 0.00005 0.00001 -0.00001 -0.00010 -0.00012 -0.00002 -0.00003 -0.00003 -0.00004 -0.00003 -0.00002 -0.00001 0.00000 0.00012 -0.00002 0.00015 0.00001 -0.00012 0.00001 -0.00009 0.00004 3.71786 2.66411 2.78637 2.78185 2.79990 2.79182 2.79083 2.89348 2.89261 2.10895 2.67818 2.67261 2.67419 2.68135 2.90270 2.10169 2.09232 2.08806 2.11309 2.66785 2.07162 2.67288 2.06469 2.67265 2.07283 2.66329 2.06951 2.08567 2.11686 2.08753 2.08835 2.11620 2.08655 2.66511 2.06666 2.66135 2.06705 2.65295 2.06675 2.66032 2.06714 1.98022 1.97517 1.97276 1.95057 1.87022 1.94741 1.89067 1.97644 1.89500 1.88200 2.08836 2.11775 2.07672 2.10763 2.09521 2.08005 1.86059 1.90848 1.93762 1.94674 1.91833 1.89249 1.94005 1.89833 1.96635 1.88445 1.90370 1.86784 2.11208 2.09429 2.07676 2.10743 2.07532 2.10043 2.11209 2.08943 2.08167 2.10923 2.08106 2.09289 1.92841 1.97219 1.91240 1.88291 1.87895 1.88616 1.91084 1.98225 1.91671 1.88080 1.88328 1.88716 2.07345 2.10414 2.10559 2.07790 2.10148 2.10380 2.05804 2.12859 2.09655 2.06182 2.12750 2.09386 2.08057 2.08385 2.11876 2.06994 2.06813 2.14511 2.94029 -1.17020 0.89885 -3.07926 -0.97239 1.11496 -1.38518 2.82552 0.75763 2.65836 0.58588 -1.48201 0.96074 -1.15073 3.02821 -3.07137 1.10035 -1.00390 -3.04544 1.13474 -0.98067 0.98540 -1.11761 3.05017 3.04390 -0.12669 0.88897 -2.28162 -1.20069 1.91190 1.99676 -1.11876 -2.17454 0.99312 -0.07746 3.09020 3.11017 -0.04320 -0.00310 3.12670 -3.11633 0.02956 -0.00355 -3.14084 -3.12405 0.01719 -0.00830 3.13293 3.11898 -0.02116 0.00304 -3.13709 3.09229 -1.11009 0.91379 1.01012 3.09093 -1.16838 -1.08949 0.99132 3.01520 0.00544 -3.14079 -3.12449 0.01247 0.00767 -3.13653 -3.13828 0.00070 0.00708 -3.13975 -3.13416 0.00220 0.00315 3.14102 -3.13991 -0.00204 3.13820 -0.00119 0.00124 -3.13814 3.13851 -0.00529 -0.00047 3.13891 3.14062 -0.00063 0.00417 -3.13708 3.13751 -0.00442 -0.00044 3.14082 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000005 0.004438 0.001132 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.091941e-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 1 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 21 5 8 9 14 15 6 7 22 10 11 12 13 9 23 24 25 26 16 27 17 28 18 29 19 30 31 32 33 34 35 36 20 37 20 38 21 39 21 40 1.9674 1.4098 1.4745 1.4721 1.4817 1.4774 1.4769 1.5312 1.5307 1.116 1.4172 1.4143 1.4151 1.4189 1.536 1.1122 1.1072 1.105 1.1182 1.4118 1.0963 1.4144 1.0926 1.4143 1.0969 1.4094 1.0951 1.1037 1.1202 1.1047 1.1051 1.1198 1.1042 1.4103 1.0936 1.4083 1.0938 1.4039 1.0937 1.4078 1.0939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 9 9 14 3 3 3 6 6 7 5 5 10 5 5 12 3 3 3 9 9 23 4 4 4 8 8 25 6 6 16 6 6 17 7 7 18 7 7 19 4 4 4 31 31 32 4 4 4 34 34 35 10 10 20 11 11 20 12 12 21 13 13 21 1 1 16 2 2 18 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 8 14 15 15 6 7 22 7 22 22 10 11 11 12 13 13 9 23 24 23 24 24 8 25 26 25 26 26 16 27 27 17 28 28 18 29 29 19 30 30 31 32 33 32 33 33 34 35 36 35 36 36 20 37 37 20 38 38 21 39 39 21 40 40 16 17 17 18 19 19 113.4628 113.1673 113.0336 111.761 107.1598 111.577 108.3302 113.2388 108.5754 107.8292 119.6514 121.3422 118.9863 120.7569 120.0485 119.1778 106.606 109.35 111.0198 111.5385 109.9071 108.4315 111.1525 108.7705 112.6605 107.9736 109.0746 107.0198 121.0142 119.9929 118.9895 120.7467 118.9074 120.3454 121.0136 119.7152 119.2712 120.8506 119.237 119.9124 110.4865 112.9976 109.5722 107.8834 107.6583 108.0699 109.4836 113.576 109.819 107.762 107.9028 108.126 118.8001 120.5585 120.6409 119.056 120.4053 120.5385 117.9174 121.9586 120.1234 118.1337 121.8967 119.9693 119.208 119.3968 121.395 118.5993 118.4956 122.9051 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 8 8 8 5 5 5 14 14 14 15 15 15 9 9 9 15 15 15 9 9 9 14 14 14 3 3 7 7 22 22 3 3 6 6 22 22 5 5 11 11 5 5 10 10 5 5 13 13 5 5 12 12 3 3 3 23 23 23 24 24 24 6 6 27 27 6 6 28 28 7 7 29 29 7 7 30 30 10 10 37 37 11 11 38 38 12 12 39 39 13 13 40 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 5 5 5 8 8 8 9 9 9 9 9 9 14 14 14 14 14 14 15 15 15 15 15 15 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 9 9 9 9 9 9 9 9 9 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 6 7 22 9 23 24 8 25 26 8 25 26 31 32 33 31 32 33 34 35 36 34 35 36 10 11 10 11 10 11 12 13 12 13 12 13 16 27 16 27 17 28 17 28 18 29 18 29 19 30 19 30 4 25 26 4 25 26 4 25 26 20 37 20 37 20 38 20 38 21 39 21 39 21 40 21 40 1 17 1 17 1 16 1 16 2 19 2 19 2 18 2 168.4576 -67.0583 51.4881 -176.4438 -55.7287 63.8706 -79.377 161.8753 43.3925 152.2975 33.5498 -84.9329 55.0198 -65.9569 173.4777 -175.999 63.0243 -57.5411 -174.4923 65.0131 -56.1908 56.4561 -64.0385 174.7576 174.4609 -7.1875 50.9937 -130.6547 -68.731 109.6206 114.3395 -64.1562 -124.6565 56.8478 -4.5058 176.9985 178.2125 -2.4674 -0.1781 179.142 -178.5623 1.6795 -0.2 -179.9582 -178.9861 0.9984 -0.4775 179.5071 178.6958 -1.227 0.1764 -179.7464 177.1519 -63.6227 52.3391 57.8494 177.0748 -66.9633 -62.4446 56.7809 172.7427 0.3095 -179.9564 -179.0173 0.7168 0.4359 -179.7125 -179.8094 0.0422 0.406 -179.8924 -179.5786 0.123 0.1797 179.9682 -179.898 -0.1096 179.8068 -0.0663 0.0729 -179.8002 179.8252 -0.3019 -0.0262 179.8467 179.9378 -0.0352 0.2305 -179.7425 179.7729 -0.2541 -0.0198 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 333.09040319999974 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-4013.3962 -742.4777 377.9115 117.2396 289.8832 54.3445 129.3808 -23.5396 -2088.1900 -1532.1769 -703.7489 3.4063 20.8604 37.4104 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 0 333.09040319999974 AuxInfo=1/0/N:14,15,10,11,12,13,16,17,18,19,9,8,6,7,20,21,5,1,2,4,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3/rA:40BrFONCC3C3CCC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s3;s4s8;s6;s6;s7;s7;s4;s4;s10;s11;s12;s13;s1s16s17;s2s18s19;s5;s8;s8;s9;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.124457 0.000000 6.918325 6.414545 0.000000 10.472029 8.128571 3.741722 0.000000 6.319612 5.741185 1.474490 4.942866 0.000000 4.788935 6.509554 2.418852 6.135142 1.531177 0.000000 7.072862 4.210655 2.485417 5.410893 1.530726 2.556794 0.000000 8.360041 6.462336 1.472083 2.489433 2.463655 3.761276 3.038771 0.000000 9.032880 7.601119 2.412229 1.481674 3.769758 4.805025 4.419421 1.536031 0.000000 4.246660 6.460490 3.751112 7.430338 2.549553 1.417243 3.059268 4.986247 6.155602 0.000000 4.251493 7.627628 2.714240 6.230228 2.568559 1.414287 3.727270 4.158061 4.793002 2.439557 0.000000 8.102021 3.701359 3.543265 5.810756 2.561495 3.684517 1.415129 3.633144 5.115767 3.894394 4.973583 0.000000 7.092847 3.700549 3.109344 5.936115 2.555692 3.113539 1.418909 3.780724 4.883063 3.548092 4.014216 2.444119 0.000000 10.877505 9.059792 4.405378 1.477373 5.453455 6.621224 6.117698 3.166895 2.469890 7.864849 6.731163 6.361288 6.893206 0.000000 11.380769 8.940819 4.846186 1.476863 6.161149 7.253768 6.554012 3.765500 2.467562 8.595395 7.180892 7.037254 6.846596 2.445721 0.000000 2.927071 7.531073 4.876380 8.590832 3.856901 2.462418 4.411502 6.214506 7.245343 1.411766 2.830153 5.270043 4.675299 9.009011 9.692388 0.000000 2.928175 8.557610 4.126139 7.570337 3.869603 2.458914 4.900557 5.567979 6.121786 2.824313 1.414440 6.116616 5.037149 8.033697 8.454338 2.457998 0.000000 9.024305 2.419327 4.736454 6.652490 3.866942 4.871989 2.462780 4.716220 6.096190 4.914104 6.145413 1.414306 2.835732 7.318644 7.753060 6.197297 7.218841 0.000000 8.120184 2.421369 4.410776 6.755255 3.857750 4.447640 2.459785 4.824325 5.892050 4.640312 5.385874 2.831653 1.409359 7.782429 7.570283 5.694387 6.317255 2.469836 0.000000 1.967417 8.500552 5.005117 8.632464 4.352264 2.821518 5.158544 6.437139 7.211351 2.429092 2.432880 6.221254 5.298687 9.064492 9.611055 1.410323 1.408327 7.224033 6.436660 0.000000 9.000909 1.409771 5.048464 7.055843 4.331432 5.141456 2.800888 5.187679 6.403962 5.192334 6.278078 2.414625 2.416453 7.947044 7.974031 6.349294 7.267934 1.403891 1.407782 7.283433 0.000000 6.736868 6.180260 2.110600 5.013362 1.116011 2.163025 2.152836 2.641964 4.034753 2.896144 3.211367 2.602197 3.451790 5.233622 6.370483 4.203076 4.429845 4.014945 4.612338 4.807269 4.796528 0.000000 8.600153 6.889567 2.118711 2.757490 2.688064 4.010237 3.403296 1.112185 2.202432 5.116287 4.526234 3.689465 4.441860 2.895072 4.202827 6.367765 5.903056 4.873462 5.464125 6.680559 5.611545 2.380024 0.000000 8.907178 5.556712 2.135933 2.766499 2.774849 4.201221 2.744841 1.107212 2.177953 5.282466 4.799739 3.124921 3.346235 3.650017 3.920650 6.588480 6.205543 3.965144 4.135677 6.960153 4.370521 3.040841 1.800432 0.000000 9.018145 7.388056 2.656446 2.114223 4.054435 4.963954 4.509148 2.151236 1.104966 6.318661 4.847494 5.357923 4.641246 3.389574 2.530672 7.348950 6.119680 6.195846 5.572608 7.244716 6.257619 4.576951 3.093445 2.463759 0.000000 8.603353 8.465510 2.584093 2.173089 3.971044 4.738129 4.936488 2.175391 1.118185 6.129399 4.465021 5.744090 5.457264 2.662938 2.977578 7.080610 5.691011 6.857876 6.609112 6.875807 7.202093 4.176128 2.581941 3.094295 1.787341 0.000000 5.093627 5.808952 4.158248 7.671481 2.749744 2.182588 2.826346 5.184788 6.517000 1.096259 3.436082 3.296396 3.449367 8.082181 8.903396 2.166798 3.920456 4.195292 4.317635 3.419679 4.602367 2.900011 5.219792 5.307839 6.728406 6.634218 0.000000 5.108921 7.930109 2.294127 5.431317 2.761508 2.165148 3.993087 3.641228 3.973918 3.425787 1.092586 5.266362 4.255480 5.970774 6.276999 3.922691 2.180801 6.455115 5.646282 3.427944 6.574832 3.418435 4.115204 4.399852 3.993206 3.537685 4.334265 0.000000 8.361056 4.587306 3.765116 5.780355 2.765621 3.936837 2.178220 3.684426 5.208006 4.128538 5.235159 1.096897 3.439236 6.076485 7.122909 5.507355 6.386445 2.172669 3.928536 6.481143 3.410215 2.337761 3.405763 3.346193 5.662068 5.755146 3.492936 5.517230 0.000000 6.521860 4.590354 2.998688 5.999596 2.745352 2.920106 2.174983 3.933791 4.790210 3.519303 3.464208 3.433725 1.095138 7.028245 6.783224 4.441409 4.392384 3.930842 2.173700 4.797510 3.414655 3.812272 4.734163 3.703646 4.392842 5.229789 3.736637 3.640831 4.340284 0.000000 10.407174 8.662801 4.059290 2.131228 4.872729 6.077337 5.577494 2.844723 2.700998 7.223328 6.343688 5.695178 6.533248 1.103695 3.404901 8.399091 7.653531 6.727923 7.450658 8.569115 7.507409 4.467340 2.214138 3.379675 3.758474 2.875144 7.362074 5.720283 5.267940 6.774741 0.000000 10.792053 9.959634 4.744997 2.174993 5.878214 6.858383 6.747350 3.749337 2.830898 8.145178 6.760143 7.132621 7.508448 1.120188 2.779501 9.174734 7.964367 8.185868 8.510953 9.076664 8.789360 5.669156 3.498059 4.438228 3.710316 2.575670 8.485149 5.920223 6.838510 7.514767 1.797854 0.000000 11.958805 9.495837 5.397949 2.120472 6.381640 7.625737 6.904102 4.063170 3.415098 8.831750 7.804056 6.990052 7.672140 1.104684 2.677335 10.018362 9.121461 7.824543 8.438008 10.128796 8.482948 6.114680 3.753841 4.341189 4.216139 3.723694 8.972982 7.059011 6.666246 7.884324 1.782739 1.800780 0.000000 12.415697 9.396978 5.763676 2.119229 6.995899 8.180001 7.298381 4.545358 3.413841 9.487225 8.193319 7.614587 7.639914 2.667495 1.105114 10.635584 9.491722 8.240307 8.255802 10.618605 8.520325 7.108166 4.829020 4.576873 3.570905 3.949131 9.718902 7.317910 7.632607 7.676639 3.666189 3.096327 2.421029 0.000000 11.336137 9.836875 5.187779 2.181316 6.591070 7.517261 7.174645 4.308127 2.828934 8.906755 7.240726 7.789242 7.455967 2.795749 1.119844 9.897614 8.418873 8.606098 8.294141 9.662949 8.810873 6.815742 4.726276 4.680752 2.867126 2.927244 9.331558 6.250295 7.858374 7.258999 3.816899 2.664463 3.128398 1.797329 0.000000 11.307705 8.428946 4.850694 2.122748 6.159076 7.220661 6.369782 3.902882 2.696594 8.543163 7.151781 6.924636 6.439276 3.399294 1.104159 9.628386 8.408487 7.508260 7.049976 9.549893 7.541683 6.538259 4.574207 3.856859 2.306458 3.374442 8.848174 6.269194 7.176485 6.322423 4.234249 3.803892 3.664536 1.786237 1.800716 0.000000 3.028942 7.775557 5.866875 9.572261 4.730227 3.453876 5.090747 7.153076 8.258619 2.181525 3.923782 5.766673 5.327030 9.966248 10.706184 1.093631 3.448194 6.554653 6.168288 2.181100 6.705747 4.981055 7.253097 7.455556 8.372300 8.130433 2.499175 5.016321 5.980905 5.196764 9.304020 10.166148 10.951258 11.627268 10.948063 10.633313 0.000000 3.029841 9.471430 4.740752 7.902712 4.749305 3.450035 5.829746 6.139629 6.452536 3.918145 2.182477 7.094139 5.882932 8.361801 8.653074 3.448000 1.093838 8.199632 7.162653 2.178384 8.192826 5.318088 6.521104 6.850364 6.387898 5.890878 5.014263 2.520034 7.367956 5.123511 8.086634 8.163689 9.463716 9.719257 8.481577 8.610585 4.350336 0.000000 9.896507 2.643755 5.639206 7.224802 4.758295 5.796937 3.463213 5.454892 6.837818 5.749122 7.112616 2.198602 3.929144 7.774090 8.345639 7.017666 8.179829 1.093679 3.451525 8.121833 2.169833 4.714813 5.458792 4.675796 7.020627 7.628003 4.922325 7.431849 2.529684 5.024281 7.128893 8.700201 8.165634 8.718853 9.255180 8.154748 7.283045 9.182444 0.000000 8.410363 2.642918 5.158207 7.394712 4.747771 5.165428 3.461226 5.622313 6.520405 5.335539 5.936420 3.925247 2.193649 8.532726 8.050149 6.225134 6.745993 3.450011 1.093888 6.862426 2.171859 5.595217 6.369143 4.932017 6.038575 7.236572 5.104843 6.171387 5.022100 2.533559 8.299457 9.236164 9.180024 8.748986 8.745462 7.406145 6.663882 7.508675 4.336906 0.000000 0.2548454 0.1037114 0.0781165 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= 240 240 242 242 242 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 13366 NPrTT= 67278 LenC2= 11586 LenP2D= 36312. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 249 RedAO= T EigKep= 6.19D-04 NBF= 249 NBsUse= 249 1.00D-06 EigRej= -1.00D+00 NBFU= 249 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= 238 238 238 239 239 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -900.869213217488 -900.962367592656 -0.093154375168 -901.160540213185 -0.198172620529 -901.170381036655 -0.009840823471 -901.189571087647 -0.019190050992 -901.190764781962 -0.001193694314 -901.190832864789 -0.000068082827 -901.190847437522 -0.000014572733 -901.190848875313 -0.000001437792 -901.190848928929 -0.000000053616 -901.190848943132 -0.000000014203 -901.190848944179 -0.000000001047 -901.190848944312 -0.000000000133 -901.190848944324 -0.000000000012 -901.190848944 14 8.893232828647e+02 -5.251613886886e+03 1.883632482098e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=492418371. IVT= 207621 IEndB= 207621 NGot= 939524096 MDV= 454918101 LenX= 454918101 LenY= 454855659 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= 31125 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -8.53969754e-01 -4.94894027e-01 6.42653341e-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 35 9 8 7 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 1 1 1 1 1 1 0.026293706 -0.005465121 -0.005005268 -0.012911336 0.047814800 -0.010637889 0.012130367 -0.016526018 -0.030744454 -0.003739298 0.005230639 -0.001053314 0.007197645 0.004703672 0.014411804 -0.038990760 0.002982482 0.000993925 0.012693789 -0.025374113 0.008715458 -0.017626357 -0.011904502 0.008068646 0.005983225 0.006589980 -0.005396665 0.010720163 0.001446421 0.007873944 0.006637448 -0.005288003 -0.015739647 -0.000929601 0.012641036 0.005755952 -0.002785934 0.012087970 -0.017396405 -0.013621706 0.008145698 0.007056341 -0.006572188 0.006019759 -0.006372231 0.010722156 0.004915162 0.012534461 0.003538491 -0.006100726 -0.013846227 0.002744622 0.014624170 0.011086411 -0.005985433 0.005300313 -0.013958300 -0.011542116 0.002317107 0.002029499 0.011433729 -0.042174752 0.009977815 0.000672939 0.003773916 0.012200456 -0.004214414 -0.000353777 0.011084485 -0.000848159 0.009115281 -0.002547307 -0.001353843 0.002069504 -0.005880021 0.005455829 -0.012703966 0.004423241 -0.002273332 0.001964285 0.005550417 -0.006256174 -0.001266487 -0.000089274 0.002156760 -0.002460765 0.005391477 -0.000335724 -0.007033526 -0.000154616 0.004845677 0.003519681 0.002154062 0.006914190 -0.011555519 0.006081768 -0.006007636 -0.001577617 -0.001564312 -0.005132074 0.000951382 0.002911602 0.002246421 -0.014723906 0.001548044 0.002652055 0.000923329 -0.005693211 0.005211899 0.000281057 0.002398709 0.003487193 -0.002226617 -0.004092478 0.000218206 0.006161838 0.003062359 -0.002830421 0.003155934 -0.005139259 0.047814800 0.010983668 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -901.219034396045 -901.219091243561 -0.000056847516 -901.219090805875 0.000000437686 -901.219091609227 -0.000000803352 -901.219091643658 -0.000000034432 -901.219091652305 -0.000000008647 -901.219091652860 -0.000000000555 -901.219091652862 -0.000000000002 -901.219091652904 -0.000000000042 -901.219091653 9 8.878269718961e+02 -5.174960012285e+03 1.846325886041e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=492418371. IVT= 207621 IEndB= 207621 NGot= 939524096 MDV= 454918101 LenX= 454918101 LenY= 454855659 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= 31125 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 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 V V V V V V V V V V V V V V V -24.278085 -18.773340 -13.994384 -9.998730 -9.972537 -9.963664 -9.943438 -9.928967 -9.928546 -9.927640 -9.926994 -9.926605 -9.924896 -9.922759 -9.922460 -9.921270 -9.919507 -9.914226 -9.914093 -9.913368 -1.106232 -0.943339 -0.838837 -0.804402 -0.798697 -0.754441 -0.721310 -0.700365 -0.690960 -0.683429 -0.671041 -0.639484 -0.615663 -0.583477 -0.575573 -0.559205 -0.550845 -0.526311 -0.522466 -0.491001 -0.468938 -0.459941 -0.454218 -0.435100 -0.427549 -0.421455 -0.412695 -0.410374 -0.406743 -0.400731 -0.397326 -0.395147 -0.388143 -0.385112 -0.382156 -0.358624 -0.348948 -0.347289 -0.343174 -0.338384 -0.327763 -0.326285 -0.324892 -0.318733 -0.311697 -0.309970 -0.304720 -0.276511 -0.273939 -0.253430 -0.248846 -0.240577 -0.232764 -0.217558 -0.215207 -0.164403 -0.060561 -0.055685 -0.052080 -0.045803 -0.045505 0.039953 0.044635 0.046271 0.052516 0.058256 0.071591 0.075706 0.085847 0.092810 0.099858 0.101047 0.103786 0.107430 0.114242 0.123669 0.133993 0.134482 0.137829 0.142121 0.146605 0.149967 0.155107 0.157085 0.160678 0.165341 0.175078 0.180600 0.183788 0.188377 0.190898 0.196712 0.207169 0.211673 0.212203 0.219672 0.235762 0.242411 0.249664 0.255700 0.259374 0.264179 0.270063 0.273258 0.289596 0.292017 0.295723 0.302049 0.307383 0.315210 0.323299 0.328108 0.329945 0.335161 0.336286 0.342167 0.346351 0.349456 0.352661 0.358297 0.364312 0.370670 0.377669 0.382611 0.385700 0.388116 0.389431 0.398477 0.406493 0.410103 0.412268 0.417599 0.421042 0.430289 0.437110 0.438653 0.444179 0.454146 0.456863 0.467221 0.477239 0.484899 0.499395 0.518482 0.523099 0.534874 0.536255 0.554057 0.576378 0.601587 0.607743 0.609547 0.632760 0.633988 0.649993 0.660677 0.701501 0.709689 0.736956 0.745593 0.746433 0.767093 0.800092 0.826559 0.844805 0.852617 0.880845 0.888510 0.890075 0.902504 0.912815 0.915401 0.928255 0.931608 0.945932 0.946575 0.963559 0.964562 0.985452 0.993017 1.016357 1.022742 1.024582 1.038291 1.063484 1.075372 1.081203 1.087261 1.107729 1.116826 1.121840 1.154196 1.170947 1.180861 1.193219 1.201706 1.212021 1.253521 1.292435 1.332886 1.355336 1.390218 1.416191 1.458798 1.466642 1.478093 1.823011 1.928235 7.483927 22.259852 22.350512 22.490237 22.500574 22.526642 22.551392 22.555520 22.564885 22.587929 22.611040 22.628170 22.633742 22.662356 22.685666 22.697633 22.758787 22.771398 31.512456 41.561419 52.986987 37.167917 29.117336 22.050511 15.957734 15.958036 15.957364 15.958332 15.954739 15.954430 15.954591 15.954415 15.954462 15.954522 15.954792 15.957755 15.954785 15.954437 15.957794 15.954302 15.957987 3.671280 2.440850 1.756821 1.479942 1.461670 1.057208 1.446849 1.615403 1.607550 1.686025 1.556806 1.418436 1.725145 1.522245 1.526033 1.530105 1.659897 1.438656 1.420071 1.735230 1.235672 1.416914 1.605688 1.168351 1.338648 1.297952 1.336842 1.366191 1.289769 1.338711 1.485585 1.771980 1.231284 1.260946 1.378481 1.543146 1.181123 1.428880 1.498538 1.310029 1.323824 1.303576 1.472652 1.366118 1.769485 1.821807 1.444005 1.914642 1.025543 0.762940 1.138649 1.225553 1.536105 1.951380 1.354911 1.675109 1.378663 1.678260 1.411553 1.473110 1.433959 2.028256 0.793149 1.632446 0.434443 0.429561 1.472135 1.339919 1.497212 1.398005 1.400282 1.354033 1.348678 1.321805 1.326752 1.166933 1.349299 1.313343 1.282307 1.365753 1.356195 1.188399 1.398271 1.361280 1.395608 1.219400 1.445337 1.134351 1.423306 1.148395 1.236283 1.310823 1.021727 1.248617 1.399258 1.236673 1.473369 1.407422 1.383680 1.564958 1.430541 1.485983 1.574898 1.892594 1.368573 1.330176 1.310458 1.392438 1.691877 1.303072 1.516889 1.338581 1.442660 1.560575 1.561882 1.629122 1.679560 1.646418 1.662712 1.919200 2.088459 1.765297 2.405726 1.859573 2.028811 1.588612 2.121972 2.191896 1.693216 1.806833 1.752052 1.725343 1.934933 1.670349 1.999049 2.074662 1.836232 1.626564 2.022982 1.431788 2.114809 1.938934 2.166524 1.825230 1.978994 1.950437 1.825032 2.010402 2.126199 3.132915 3.180001 2.951685 2.523660 2.377764 2.231896 1.916082 2.257785 2.254528 2.257689 1.995498 2.294773 2.376204 2.360726 2.537337 2.639142 2.811294 2.928258 2.821019 3.317369 2.924661 2.856814 2.925506 2.797093 2.886184 2.926778 2.898979 2.966130 3.072785 2.872835 2.945233 2.958983 2.788861 2.699720 3.031434 2.813481 2.831185 2.786746 2.882798 2.963801 2.621546 2.613642 2.683440 2.703367 2.641860 2.770315 2.724202 2.634794 2.609432 2.943741 3.039576 2.814792 3.255323 2.889040 2.979134 3.446313 3.176514 5.191293 6.420451 3.363312 57.405449 57.403988 57.405531 57.398080 57.400473 57.400363 57.404765 57.407414 57.396825 57.406077 57.396661 57.385452 57.388475 57.394768 57.397764 57.382911 57.382952 80.072641 105.843576 135.434752 8.878269718961D+02 PT13651.400S 2017-05-24T01:53:25.000+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 Br F O N 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 H H H H H H 0.024040 -0.169204 -0.278366 -0.047576 -0.289847 0.491366 0.459356 -0.306371 -0.407432 -0.415096 -0.388855 -0.394031 -0.331796 -0.657380 -0.631762 -0.185142 -0.169261 -0.388815 -0.396223 -0.258682 0.308118 0.204842 0.212891 0.243827 0.232556 0.196425 0.236629 0.268458 0.237021 0.276440 0.240348 0.198922 0.224280 0.230211 0.193300 0.229456 0.248824 0.248611 0.253834 0.256086 0.00000 -9.96366 -9.94344 -9.92897 -9.92855 -9.92764 -9.92699 -9.92660 -9.92490 -9.92276 -9.92246 -9.92127 -9.91951 -9.91423 -9.91409 -9.91337 -1.10623 -0.94334 -0.83884 -0.80440 -0.79870 -0.75444 -0.72131 -0.70037 -0.69096 -0.68343 -0.67104 -0.63948 -0.61566 -0.58348 -0.57557 -0.55921 -0.55085 -0.52631 -0.52247 -0.49100 -0.46894 -0.45994 -0.45422 -0.43510 -0.42755 -0.42146 -0.41269 -0.41037 -0.40674 -0.40073 -0.39733 -0.39515 -0.38814 -0.38511 -0.38216 -0.35862 -0.34895 -0.34729 -0.34317 -0.33838 -0.32776 -0.32629 -0.32489 -0.31873 -0.31170 -0.30997 -0.30472 -0.27651 -0.27394 -0.25343 -0.24885 -0.24058 -0.23276 -0.21756 -0.21521 -0.16440 -0.06056 -0.05568 -0.05208 -0.04580 -0.04551 0.03995 0.04464 0.04627 0.05252 0.05826 0.07159 0.07571 0.08585 0.09281 0.09986 0.10105 0.10379 0.10743 0.11424 0.12367 0.13399 0.13448 0.13783 0.14212 0.14661 0.14997 0.15511 0.15708 0.16068 0.16534 0.17508 0.18060 0.18379 0.18838 0.19090 0.19671 0.20717 0.21167 0.21220 0.21967 0.23576 0.24241 0.24966 0.25570 0.25937 0.26418 0.27006 0.27326 0.28960 0.29202 0.29572 0.30205 0.30738 0.31521 0.32330 0.32811 0.32995 0.33516 0.33629 0.34217 0.34635 0.34946 0.35266 0.35830 0.36431 0.37067 0.37767 0.38261 0.38570 0.38812 0.38943 0.39848 0.40649 0.41010 0.41227 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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 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 1.21388 0.78268 0.98705 1.33489 1.33794 0.22314 0.52142 0.53667 0.01210 0.02609 0.02321 1.13099 0.86133 1.02585 0.91681 1.38242 1.12308 1.41063 0.50051 0.36046 0.49146 1.13238 0.85935 0.94111 0.93183 0.97055 1.21000 1.22878 0.19541 0.41353 0.41220 1.15938 0.83099 0.83096 0.72085 0.91063 1.19778 0.90459 0.08995 0.39902 0.04982 1.17440 0.81387 0.73492 0.67369 0.82955 0.83167 0.90241 0.03747 0.07779 0.20835 1.17439 0.81392 0.75250 0.44023 0.89350 0.88067 0.81285 -0.15084 -0.09496 0.09766 1.17438 0.81396 0.75348 0.39843 0.79547 0.88878 0.90891 0.20013 -0.13112 -0.31466 1.17443 0.81409 0.74865 0.60316 0.71593 0.94701 0.91631 0.01775 0.14991 0.15112 1.17434 0.81416 0.73240 0.63578 0.80121 0.91145 0.91845 0.04466 0.18247 0.15900 1.17438 0.81401 0.75160 0.55327 0.91044 0.89342 0.81220 0.01165 0.21022 0.24785 1.17438 0.81399 0.75253 0.56993 0.93614 0.87668 0.79931 0.12065 0.16890 0.20472 1.17439 0.81405 0.75157 0.56289 0.77317 0.90557 0.93207 0.23101 0.09231 0.18923 1.17439 0.81400 0.75386 0.55489 0.76758 0.91351 0.92868 0.21223 0.08257 0.12123 1.17430 0.81434 0.73448 0.68766 0.94521 0.89607 0.83216 0.22739 0.18647 0.11608 1.17431 0.81435 0.73498 0.68289 0.88153 0.92083 0.86866 0.17043 0.20597 0.16037 1.17439 0.81407 0.75465 0.52398 0.93746 0.86985 0.80839 0.07929 0.06533 0.15509 1.17439 0.81406 0.75421 0.52556 0.90195 0.89268 0.81971 -0.09936 0.17540 0.21238 1.17434 0.81415 0.74934 0.54672 0.80084 0.92235 0.90906 0.24436 0.11715 0.08561 1.17435 0.81414 0.75027 0.55312 0.79210 0.90868 0.93095 0.22913 0.06354 0.14482 1.17455 0.81400 0.74909 0.67184 0.77540 0.89675 0.84686 -0.00805 0.10401 0.20185 1.17455 0.81398 0.78255 0.33421 0.83250 0.69228 0.95411 0.16978 0.01903 -0.08461 0.51223 0.27846 0.51674 0.29814 0.51338 0.26288 0.51445 0.26300 0.51013 0.29447 0.51446 0.23836 0.51021 0.20056 0.51495 0.24473 0.51277 0.22775 0.51542 0.26576 0.50826 0.30047 0.51306 0.26046 0.51303 0.26481 0.50924 0.30143 0.51382 0.25679 0.51259 0.23726 0.51261 0.23846 0.50949 0.23355 0.50925 0.23364 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 Br F O N 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 H H H H H H 0.000951 -0.203527 -0.295150 -0.093986 -0.284142 0.380104 0.512235 -0.238365 -0.373919 -0.379029 -0.417230 -0.426259 -0.322948 -0.614166 -0.614318 -0.182500 -0.170981 -0.363913 -0.361098 -0.226286 0.311614 0.209313 0.185119 0.223743 0.222558 0.195401 0.247180 0.289229 0.240319 0.259475 0.218820 0.191266 0.226475 0.222152 0.189331 0.229383 0.250151 0.248933 0.256954 0.257109 0.00000 -1.08272911e+00 -5.06156378e-01 5.94535678e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7520 -1.2865 1.5112 3.3930 -142.8119 -140.8600 -125.3761 13.7800 0.7012 4.6073 -6.4625 -4.5107 10.9732 13.7800 0.7012 4.6073 -226.3963 -1.1440 19.1952 -54.1917 25.8503 18.1183 -60.1611 44.0101 13.9820 2.4221 -9029.0173 -4865.4289 -703.9419 490.9146 381.1880 262.8581 65.4018 302.0061 -61.3805 -2198.6039 -1605.6652 -797.2883 13.3605 38.7532 55.7762 0 -901.2190917 5.435E-9 6.61E-6 -4.8047466,-3.3535745,8.158321,10.2450783,0.5213501,3.4253867 C01 [X(C17H19Br1F1N1O1)] -1.0827291 -0.5061564 0.5945357 @ -0.000005371 0.000003833 0.000004290 0.000002971 0.000004809 -0.000002735 0.000013950 0.000002370 -0.000006832 0.000009538 -0.000004276 -0.000024756 0.000013248 0.000012583 0.000007515 -0.000007172 0.000000175 -0.000006933 -0.000011409 -0.000007486 -0.000003097 0.000005697 0.000002890 0.000014901 -0.000023396 -0.000017943 -0.000000431 -0.000004427 0.000001252 -0.000005743 0.000005287 0.000004504 0.000009407 0.000008792 0.000003863 -0.000004549 0.000006402 0.000006092 -0.000000217 -0.000003053 0.000011708 -0.000003072 0.000007151 0.000011126 0.000009968 -0.000001361 0.000002168 0.000002108 -0.000001083 0.000002453 0.000001531 0.000001729 0.000003507 -0.000004716 -0.000002060 -0.000004063 0.000001212 -0.000004887 0.000002822 0.000003368 -0.000014231 -0.000013196 -0.000001423 -0.000005049 -0.000003753 -0.000004452 -0.000001017 0.000005024 -0.000011830 0.000007435 0.000006670 0.000003820 -0.000004247 -0.000005026 0.000012180 0.000005812 -0.000002825 0.000000676 0.000000301 0.000001890 0.000002448 -0.000002269 -0.000002902 0.000001662 -0.000003660 0.000001089 -0.000003032 -0.000004216 -0.000001936 0.000000407 -0.000005050 -0.000004765 -0.000000261 0.000003118 -0.000005393 0.000003385 0.000007249 -0.000004280 -0.000000198 0.000005163 -0.000003163 0.000001925 0.000002593 -0.000005335 0.000002858 0.000003237 -0.000005841 0.000000912 -0.000002853 0.000002098 0.000002614 0.000000698 0.000001544 0.000003750 -0.000003811 0.000000331 -0.000006207 0.000000251 -0.000002618 -0.000000456 333.09040319999974 AuxInfo=1/0/N:14,15,10,11,12,13,16,17,18,19,9,8,6,7,20,21,5,1,2,4,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3/rA:40BrFONCC3C3CCC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s3;s4s8;s6;s6;s7;s7;s4;s4;s10;s11;s12;s13;s1s16s17;s2s18s19;s5;s8;s8;s9;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000057024 EM64L-G09RevD.01 24-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C17H19BrFNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 333.09040319999974 0 1 AuxInfo=1/0/N:14,15,10,11,12,13,16,17,18,19,9,8,6,7,20,21,5,1,2,4,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3/rA:40BrFONCC3C3CCC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s3;s4s8;s6;s6;s7;s7;s4;s4;s10;s11;s12;s13;s1s16s17;s2s18s19;s5;s8;s8;s9;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12783.inp" -scrdir="/scratch/" chk=000057024-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000057024 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 79 19 16 14 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 1 1 1 1 1 1 78.9183361 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 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 3 1 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000202 0.000044 0.106297 0.027373 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.819438e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1539.5880328960 249 575 249 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 40 40 40 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 0 333.09040319999974 AuxInfo=1/0/N:14,15,10,11,12,13,16,17,18,19,9,8,6,7,20,21,5,1,2,4,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3/rA:40BrFONCC3C3CCC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s3;s4s8;s6;s6;s7;s7;s4;s4;s10;s11;s12;s13;s1s16s17;s2s18s19;s5;s8;s8;s9;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.124457 0.000000 6.918324 6.414545 0.000000 10.472029 8.128571 3.741722 0.000000 6.319612 5.741185 1.474490 4.942867 0.000000 4.788935 6.509554 2.418851 6.135142 1.531177 0.000000 7.072861 4.210655 2.485418 5.410894 1.530726 2.556794 0.000000 8.360041 6.462336 1.472083 2.489433 2.463655 3.761276 3.038772 0.000000 9.032880 7.601119 2.412229 1.481674 3.769758 4.805025 4.419421 1.536031 0.000000 4.246660 6.460489 3.751112 7.430338 2.549553 1.417243 3.059268 4.986246 6.155602 0.000000 4.251493 7.627628 2.714241 6.230229 2.568559 1.414286 3.727270 4.158061 4.793003 2.439557 0.000000 8.102021 3.701359 3.543265 5.810756 2.561495 3.684518 1.415129 3.633144 5.115767 3.894393 4.973583 0.000000 7.092847 3.700549 3.109345 5.936116 2.555693 3.113539 1.418909 3.780724 4.883063 3.548092 4.014216 2.444119 0.000000 10.877504 9.059792 4.405377 1.477374 5.453454 6.621223 6.117698 3.166895 2.469890 7.864848 6.731163 6.361288 6.893205 0.000000 11.380769 8.940819 4.846186 1.476862 6.161149 7.253769 6.554012 3.765500 2.467562 8.595395 7.180893 7.037254 6.846596 2.445722 0.000000 2.927071 7.531073 4.876380 8.590832 3.856901 2.462418 4.411502 6.214506 7.245343 1.411766 2.830152 5.270043 4.675299 9.009011 9.692387 0.000000 2.928174 8.557610 4.126139 7.570337 3.869603 2.458914 4.900557 5.567979 6.121786 2.824314 1.414440 6.116617 5.037150 8.033697 8.454339 2.457998 0.000000 9.024305 2.419327 4.736454 6.652490 3.866942 4.871990 2.462780 4.716220 6.096189 4.914103 6.145413 1.414306 2.835732 7.318643 7.753060 6.197297 7.218841 0.000000 8.120184 2.421369 4.410777 6.755255 3.857751 4.447641 2.459785 4.824325 5.892050 4.640312 5.385875 2.831654 1.409359 7.782429 7.570283 5.694387 6.317255 2.469836 0.000000 1.967417 8.500553 5.005117 8.632464 4.352264 2.821519 5.158545 6.437139 7.211352 2.429092 2.432880 6.221254 5.298688 9.064492 9.611055 1.410323 1.408327 7.224033 6.436661 0.000000 9.000909 1.409771 5.048464 7.055843 4.331432 5.141456 2.800888 5.187678 6.403961 5.192333 6.278078 2.414625 2.416452 7.947044 7.974031 6.349293 7.267934 1.403891 1.407782 7.283433 0.000000 6.736868 6.180259 2.110600 5.013362 1.116011 2.163025 2.152836 2.641965 4.034753 2.896143 3.211367 2.602197 3.451790 5.233621 6.370483 4.203076 4.429845 4.014944 4.612339 4.807269 4.796527 0.000000 8.600153 6.889567 2.118711 2.757491 2.688064 4.010237 3.403297 1.112186 2.202432 5.116287 4.526234 3.689465 4.441861 2.895072 4.202827 6.367764 5.903056 4.873462 5.464126 6.680559 5.611545 2.380024 0.000000 8.907178 5.556712 2.135933 2.766499 2.774849 4.201221 2.744841 1.107211 2.177952 5.282466 4.799740 3.124921 3.346236 3.650016 3.920649 6.588480 6.205543 3.965144 4.135678 6.960154 4.370521 3.040841 1.800432 0.000000 9.018146 7.388056 2.656447 2.114223 4.054436 4.963954 4.509149 2.151236 1.104967 6.318662 4.847495 5.357923 4.641246 3.389574 2.530672 7.348951 6.119680 6.195846 5.572608 7.244717 6.257619 4.576952 3.093445 2.463758 0.000000 8.603352 8.465510 2.584093 2.173090 3.971043 4.738128 4.936488 2.175391 1.118185 6.129399 4.465021 5.744090 5.457264 2.662938 2.977579 7.080610 5.691010 6.857875 6.609112 6.875807 7.202093 4.176128 2.581940 3.094295 1.787342 0.000000 5.093627 5.808952 4.158248 7.671482 2.749744 2.182588 2.826345 5.184788 6.517000 1.096258 3.436081 3.296396 3.449367 8.082180 8.903396 2.166798 3.920456 4.195292 4.317635 3.419679 4.602367 2.900011 5.219792 5.307839 6.728407 6.634218 0.000000 5.108921 7.930109 2.294126 5.431317 2.761508 2.165148 3.993087 3.641227 3.973919 3.425787 1.092587 5.266362 4.255480 5.970774 6.276999 3.922691 2.180801 6.455115 5.646282 3.427945 6.574831 3.418435 4.115204 4.399851 3.993206 3.537684 4.334265 0.000000 8.361056 4.587305 3.765116 5.780356 2.765621 3.936837 2.178220 3.684427 5.208006 4.128537 5.235160 1.096897 3.439236 6.076484 7.122910 5.507355 6.386445 2.172669 3.928536 6.481143 3.410215 2.337761 3.405764 3.346194 5.662069 5.755146 3.492936 5.517230 0.000000 6.521860 4.590354 2.998688 5.999596 2.745353 2.920107 2.174983 3.933791 4.790210 3.519304 3.464209 3.433725 1.095138 7.028245 6.783224 4.441409 4.392385 3.930842 2.173700 4.797511 3.414654 3.812272 4.734164 3.703646 4.392842 5.229789 3.736638 3.640831 4.340285 0.000000 10.407174 8.662801 4.059290 2.131228 4.872729 6.077337 5.577495 2.844723 2.700997 7.223328 6.343688 5.695178 6.533248 1.103694 3.404901 8.399091 7.653531 6.727923 7.450659 8.569115 7.507409 4.467340 2.214138 3.379675 3.758474 2.875143 7.362074 5.720282 5.267941 6.774741 0.000000 10.792053 9.959634 4.744997 2.174994 5.878214 6.858383 6.747351 3.749337 2.830898 8.145178 6.760144 7.132621 7.508449 1.120188 2.779502 9.174734 7.964367 8.185867 8.510953 9.076664 8.789360 5.669156 3.498059 4.438227 3.710317 2.575670 8.485149 5.920223 6.838511 7.514767 1.797854 0.000000 11.958806 9.495837 5.397949 2.120472 6.381640 7.625737 6.904103 4.063170 3.415098 8.831750 7.804057 6.990052 7.672140 1.104685 2.677335 10.018362 9.121461 7.824543 8.438009 10.128797 8.482948 6.114680 3.753841 4.341189 4.216139 3.723695 8.972982 7.059011 6.666247 7.884324 1.782739 1.800781 0.000000 12.415697 9.396978 5.763676 2.119229 6.995899 8.180001 7.298382 4.545358 3.413840 9.487225 8.193320 7.614587 7.639915 2.667495 1.105114 10.635584 9.491722 8.240306 8.255803 10.618606 8.520325 7.108166 4.829021 4.576873 3.570905 3.949132 9.718902 7.317910 7.632607 7.676639 3.666188 3.096327 2.421028 0.000000 11.336137 9.836875 5.187779 2.181316 6.591070 7.517261 7.174646 4.308127 2.828934 8.906755 7.240726 7.789242 7.455967 2.795750 1.119844 9.897614 8.418873 8.606098 8.294141 9.662949 8.810873 6.815742 4.726276 4.680751 2.867125 2.927244 9.331558 6.250295 7.858375 7.258999 3.816898 2.664463 3.128398 1.797330 0.000000 11.307704 8.428946 4.850693 2.122747 6.159075 7.220660 6.369782 3.902882 2.696593 8.543163 7.151781 6.924636 6.439276 3.399294 1.104158 9.628385 8.408486 7.508259 7.049976 9.549893 7.541683 6.538259 4.574207 3.856858 2.306457 3.374442 8.848174 6.269193 7.176485 6.322422 4.234248 3.803892 3.664536 1.786237 1.800716 0.000000 3.028942 7.775557 5.866875 9.572262 4.730228 3.453876 5.090747 7.153076 8.258619 2.181526 3.923782 5.766674 5.327030 9.966247 10.706185 1.093631 3.448194 6.554653 6.168288 2.181100 6.705747 4.981055 7.253098 7.455557 8.372301 8.130433 2.499176 5.016321 5.980905 5.196765 9.304020 10.166148 10.951258 11.627268 10.948063 10.633312 0.000000 3.029840 9.471430 4.740753 7.902713 4.749305 3.450035 5.829747 6.139630 6.452537 3.918146 2.182477 7.094140 5.882933 8.361802 8.653075 3.448000 1.093838 8.199632 7.162654 2.178384 8.192827 5.318089 6.521104 6.850365 6.387899 5.890878 5.014263 2.520035 7.367957 5.123512 8.086634 8.163689 9.463716 9.719258 8.481577 8.610585 4.350336 0.000000 9.896508 2.643755 5.639207 7.224803 4.758295 5.796938 3.463213 5.454892 6.837818 5.749122 7.112616 2.198602 3.929144 7.774089 8.345639 7.017666 8.179830 1.093679 3.451525 8.121833 2.169833 4.714813 5.458792 4.675797 7.020627 7.628004 4.922325 7.431849 2.529684 5.024281 7.128893 8.700201 8.165634 8.718853 9.255180 8.154748 7.283045 9.182445 0.000000 8.410363 2.642919 5.158207 7.394712 4.747772 5.165428 3.461226 5.622312 6.520405 5.335538 5.936420 3.925247 2.193649 8.532725 8.050148 6.225134 6.745993 3.450011 1.093888 6.862426 2.171859 5.595217 6.369143 4.932017 6.038574 7.236572 5.104843 6.171386 5.022100 2.533559 8.299457 9.236164 9.180024 8.748986 8.745462 7.406145 6.663882 7.508675 4.336907 0.000000 C17H19BrFNO 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 0 333.09040319999974 AuxInfo=1/0/N:14,15,10,11,12,13,16,17,18,19,9,8,6,7,20,21,5,1,2,4,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3/rA:40BrFONCC3C3CCC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s3;s4s8;s6;s6;s7;s7;s4;s4;s10;s11;s12;s13;s1s16s17;s2s18s19;s5;s8;s8;s9;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2548454 0.1037114 0.0781165 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= 13366 NPrTT= 67278 LenC2= 11586 LenP2D= 36312. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 249 RedAO= T EigKep= 6.19D-04 NBF= 249 NBsUse= 249 1.00D-06 EigRej= -1.00D+00 NBFU= 249 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= 237 239 239 239 239 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -900.931581024566 -901.011294192941 -0.079713168375 -901.192091820510 -0.180797627569 -901.202678179900 -0.010586359389 -901.217618928561 -0.014940748661 -901.218934487579 -0.001315559018 -901.219032818996 -0.000098331417 -901.219045007068 -0.000012188072 -901.219046483868 -0.000001476800 -901.219046539251 -0.000000055383 -901.219046557784 -0.000000018532 -901.219046559016 -0.000000001232 -901.219046559084 -0.000000000068 -901.219046559096 -0.000000000012 -901.219046559 14 8.878274339611e+02 -5.174961086069e+03 1.846326572653e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=492418783. IVT= 208033 IEndB= 208033 NGot= 939524096 MDV= 454917689 LenX= 454917689 LenY= 454855247 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= 31125 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523443 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=492222759. 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= 31125 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.31D-14 1.00D-09 XBig12= 3.57D+02 6.49D+00. AX will form 123 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.31D-14 1.00D-09 XBig12= 1.00D+02 1.67D+00. 120 vectors produced by pass 2 Test12= 1.31D-14 1.00D-09 XBig12= 6.48D-01 9.52D-02. 120 vectors produced by pass 3 Test12= 1.31D-14 1.00D-09 XBig12= 3.23D-04 1.83D-03. 79 vectors produced by pass 4 Test12= 1.31D-14 1.00D-09 XBig12= 5.82D-08 2.23D-05. 9 vectors produced by pass 5 Test12= 1.31D-14 1.00D-09 XBig12= 5.64D-12 2.08D-07. 3 vectors produced by pass 6 Test12= 1.31D-14 1.00D-09 XBig12= 1.71D-15 5.37D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 574 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 209.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 262.562 -19.464 210.798 -13.704 12.446 155.418 397.896 -46.913 372.700 -39.386 37.491 302.777 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3725.500S 2017-05-24T02:09:13.000+02:00 -24.27808 -18.77333 -13.99438 -9.99873 -9.97253 -9.96366 -9.94343 -9.92895 -9.92853 -9.92763 -9.92698 -9.92659 -9.92488 -9.92275 -9.92246 -9.92126 -9.91950 -9.91422 -9.91408 -9.91337 -1.10623 -0.94333 -0.83883 -0.80439 -0.79869 -0.75444 -0.72130 -0.70036 -0.69096 -0.68343 -0.67104 -0.63948 -0.61566 -0.58347 -0.57557 -0.55920 -0.55084 -0.52631 -0.52246 -0.49099 -0.46893 -0.45994 -0.45421 -0.43510 -0.42754 -0.42145 -0.41269 -0.41037 -0.40674 -0.40073 -0.39732 -0.39514 -0.38814 -0.38511 -0.38215 -0.35862 -0.34894 -0.34728 -0.34317 -0.33838 -0.32776 -0.32628 -0.32488 -0.31873 -0.31169 -0.30997 -0.30472 -0.27651 -0.27394 -0.25343 -0.24884 -0.24058 -0.23276 -0.21755 -0.21520 -0.16440 -0.06055 -0.05568 -0.05207 -0.04580 -0.04550 0.03996 0.04463 0.04628 0.05251 0.05827 0.07159 0.07571 0.08585 0.09282 0.09988 0.10106 0.10379 0.10743 0.11424 0.12367 0.13398 0.13449 0.13785 0.14213 0.14661 0.14997 0.15512 0.15711 0.16069 0.16535 0.17507 0.18060 0.18381 0.18840 0.19091 0.19672 0.20718 0.21168 0.21221 0.21969 0.23582 0.24245 0.24966 0.25572 0.25940 0.26425 0.27009 0.27330 0.28960 0.29208 0.29573 0.30208 0.30738 0.31523 0.32331 0.32813 0.32995 0.33517 0.33632 0.34219 0.34636 0.34950 0.35268 0.35831 0.36429 0.37068 0.37767 0.38262 0.38571 0.38816 0.38945 0.39849 0.40651 0.41011 0.41227 0.41762 0.42104 0.43032 0.43712 0.43867 0.44419 0.45419 0.45684 0.46719 0.47724 0.48488 0.49940 0.51852 0.52311 0.53490 0.53628 0.55407 0.57638 0.60158 0.60773 0.60956 0.63276 0.63397 0.64999 0.66061 0.70151 0.70973 0.73696 0.74556 0.74641 0.76710 0.80011 0.82657 0.84483 0.85263 0.88087 0.88851 0.89008 0.90251 0.91283 0.91542 0.92826 0.93161 0.94595 0.94659 0.96357 0.96456 0.98546 0.99302 1.01636 1.02276 1.02459 1.03826 1.06351 1.07538 1.08121 1.08726 1.10774 1.11685 1.12185 1.15422 1.17097 1.18088 1.19325 1.20172 1.21202 1.25353 1.29244 1.33291 1.35536 1.39023 1.41622 1.45880 1.46665 1.47810 1.82302 1.92823 7.48402 22.25986 22.35052 22.49024 22.50058 22.52665 22.55140 22.55553 22.56489 22.58793 22.61105 22.62818 22.63375 22.66237 22.68568 22.69764 22.75880 22.77140 31.51246 41.56143 52.98699 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 Br F O N 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 H H H H H H 0.000978 -0.203531 -0.295240 -0.093956 -0.283968 0.380293 0.512405 -0.238365 -0.373980 -0.378976 -0.417561 -0.426108 -0.323029 -0.614099 -0.614389 -0.182523 -0.170953 -0.363975 -0.361088 -0.226336 0.311574 0.209291 0.185113 0.223732 0.222595 0.195400 0.247101 0.289354 0.240271 0.259435 0.218808 0.191256 0.226461 0.222159 0.189331 0.229403 0.250152 0.248900 0.256972 0.257095 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 Br F O N C C C C C C C C C C C C C C C C C 0.000978 -0.203531 -0.295240 -0.093956 -0.074677 0.380293 0.512405 0.170480 0.044016 -0.131875 -0.128207 -0.185837 -0.063594 0.022425 0.026503 0.067629 0.077947 -0.107004 -0.103994 -0.226336 0.311574 0.00000 -1.04117068e+00 -6.62086983e-01 5.08937999e-01 2.62561851e+02 -1.94643645e+01 2.10797884e+02 -1.37040323e+01 1.24460434e+01 1.55418301e+02 -7.0979 -4.2434 -1.3940 -0.0002 0.0002 0.0007 13.2959 21.9195 24.1661 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 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 12.7111 21.8740 24.1312 25.5513 34.7544 42.3389 72.1920 90.5729 116.4954 133.6329 150.8867 176.8553 195.0654 206.9609 212.9450 240.5587 276.4587 292.8517 306.8267 319.7346 359.8310 385.8228 391.3104 406.2390 411.4393 420.7975 460.1210 476.9933 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