Gaussian 09 GINC-KIMIK2073 CBGUSER 000037375 EM64L-G09RevD.01 7-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 281.1965031999998 0 1 AuxInfo=1/0/N:21,22,16,17,18,19,7,9,10,11,12,15,5,20,6,8,13,14,1,4,2,3/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2/rA:40FOON2C3C3CC3CCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s4s6;s4s7;s8;s5;s6;s2s11;s3s12s13;s10;s15;s15;s16;s17;s1s18s19;s2;s3;s7;s7;s9;s9;s10;s10;s11;s12;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32468.inp" -scrdir="/scratch/" chk=000037375.chk nprocshared=4 mem=3GB #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 000037375 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 19 16 16 14 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 1 1 1 1 1 18.9984033 15.9949146 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 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 R42 1 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 9 9 10 10 10 11 11 12 12 13 15 15 16 16 17 17 18 18 19 19 21 21 21 22 22 22 20 13 21 14 22 8 9 6 7 11 8 12 9 23 24 10 25 26 15 27 28 13 29 14 30 14 16 17 18 31 19 32 20 33 20 34 35 36 37 38 39 40 1.3395 1.3625 1.4261 1.3629 1.426 1.2923 1.4668 1.4008 1.4998 1.3976 1.4852 1.3961 1.523 1.0966 1.0957 1.5097 1.0955 1.0973 1.4961 1.0912 1.0991 1.395 1.0872 1.3956 1.0834 1.3952 1.3924 1.3924 1.395 1.0858 1.3949 1.0867 1.3948 1.0861 1.3948 1.0859 1.0946 1.0946 1.0934 1.0947 1.0945 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 13 14 8 6 6 7 5 5 8 5 5 5 9 9 23 4 4 6 4 4 4 7 7 25 8 8 8 15 15 27 5 5 13 6 6 14 2 2 11 3 3 12 10 10 16 15 15 18 15 15 19 16 16 20 17 17 20 1 1 18 2 2 2 35 35 36 3 3 3 38 38 39 2 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 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 21 21 21 22 22 22 22 22 22 21 22 9 7 11 11 8 12 12 9 23 24 23 24 24 6 10 10 7 25 26 25 26 26 15 27 28 27 28 28 13 29 29 14 30 30 11 14 14 12 13 13 16 17 17 18 31 31 19 32 32 20 33 33 20 34 34 18 19 19 35 36 37 36 37 37 38 39 40 39 40 40 117.019 117.0051 117.7666 118.7027 119.5847 121.661 116.7744 120.4771 122.7449 109.2823 108.7334 110.8969 110.4777 109.3555 108.0865 123.4243 117.7837 118.7913 112.1644 108.593 108.9439 109.1046 110.9375 106.9337 110.538 113.686 107.9083 111.0038 109.4825 103.9164 120.0032 120.1113 119.8855 119.5186 122.712 117.764 119.3795 120.4901 120.1304 119.3272 120.3989 120.2736 119.8377 119.8109 120.3514 119.8149 121.1687 119.0148 119.8262 120.9164 119.2573 120.0076 120.0093 119.9831 120.0039 120.0252 119.971 119.9985 120.0054 119.9961 110.4992 110.6247 108.2607 110.0933 108.6555 108.6436 110.5049 110.6263 108.2671 110.0765 108.6546 108.6481 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 21 21 13 13 13 22 22 14 14 14 9 9 8 8 8 7 7 11 11 6 6 6 11 11 11 6 6 7 7 5 5 12 12 5 5 8 8 5 5 5 23 23 23 24 24 24 4 4 4 6 6 6 8 8 27 27 28 28 5 5 29 29 6 6 30 30 2 2 11 11 10 10 17 17 10 10 16 16 15 15 31 31 15 15 32 32 16 16 33 33 17 17 34 34 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 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 7 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 13 13 21 21 21 14 14 22 22 22 8 8 9 9 9 6 6 6 6 7 7 7 7 7 7 11 11 11 11 8 8 8 8 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 15 15 15 15 15 15 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 11 14 35 36 37 12 13 38 39 40 6 10 7 25 26 8 12 8 12 9 23 24 9 23 24 13 29 13 29 4 10 4 10 14 30 14 30 4 25 26 4 25 26 4 25 26 15 27 28 15 27 28 16 17 16 17 16 17 2 14 2 14 3 13 3 13 3 12 3 12 18 31 18 31 19 32 19 32 20 33 20 33 20 34 20 34 1 19 1 19 1 18 1 18 -90.1026 90.0024 61.5047 -60.677 -179.6156 -89.8128 89.9956 61.2991 -60.8662 -179.815 3.0378 -177.2799 -39.2066 -159.8644 84.0084 0.6514 -178.679 178.0807 -1.2496 -34.1994 86.4652 -154.8246 148.427 -90.9084 27.8019 1.2485 -178.8164 178.5994 -1.4655 17.6387 -162.0406 -163.0475 17.2732 0.4795 -178.6554 -178.8096 2.0555 53.1116 173.4731 -68.9745 -66.4824 53.8791 171.4315 174.6735 -64.965 52.5874 -87.9924 146.3942 31.7008 91.705 -33.9083 -148.6017 -89.9694 90.0026 37.1417 -142.8864 151.2899 -28.7381 179.6179 -0.4867 -0.3173 179.5781 -179.8981 0.2933 -0.7207 179.4707 -0.2026 179.6039 179.9032 -0.2902 179.9689 -0.5058 -0.0029 179.5224 -179.9588 -0.0602 0.013 179.9116 -0.0057 179.8969 -179.5412 0.3613 -0.0145 179.9636 -179.9147 0.0633 -179.9664 0.0042 0.131 -179.8984 179.9765 0.0059 -0.0015 -179.9722 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 218 240 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= 14196 NPrTT= 72906 LenC2= 12371 LenP2D= 39354. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 2.38D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00149 0.00650 0.00750 0.00878 0.01227 0.01347 0.01405 0.01451 0.01651 0.01765 0.01803 0.02137 0.02140 0.02140 0.02156 0.02156 0.02157 0.02158 0.02164 0.02166 0.02176 0.02183 0.02203 0.02215 0.02586 0.02697 0.03826 0.04069 0.04690 0.05087 0.05731 0.06248 0.06466 0.09026 0.09607 0.10156 0.10204 0.10254 0.10757 0.10801 0.11771 0.12731 0.13521 0.14343 0.15782 0.15876 0.15996 0.16000 0.16000 0.16002 0.16004 0.16014 0.16092 0.16180 0.16368 0.20122 0.20737 0.21341 0.22024 0.22411 0.22847 0.23412 0.24008 0.24164 0.24525 0.24983 0.24990 0.24999 0.25058 0.25727 0.26665 0.29037 0.29386 0.31301 0.31667 0.32704 0.33600 0.33861 0.34016 0.34121 0.34168 0.34223 0.34227 0.34278 0.34307 0.34426 0.34431 0.34719 0.34948 0.35156 0.35169 0.35209 0.35279 0.35308 0.35572 0.35854 0.36622 0.41316 0.41677 0.42205 0.42351 0.42487 0.45047 0.45891 0.46459 0.46475 0.46698 0.46805 0.46868 0.48361 0.51754 0.52654 0.56406 0.66837 RFO step: Lambda=-1.40068258D-07. 1 2 0.00114789 0.00000084 0.00000076 0.00000008 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 2.66977 2.66355 2.80328 2.67817 2.80241 2.48987 2.81828 2.70101 2.87053 2.66011 2.82246 2.67774 2.91936 2.09897 2.08828 2.88638 2.08609 2.10027 2.89000 2.09114 2.08804 2.67106 2.06983 2.65962 2.06666 2.69462 2.67789 2.68249 2.67190 2.07246 2.66689 2.07031 2.65316 2.06715 2.65634 2.06742 2.09039 2.08608 2.07929 2.09054 2.08898 2.07978 2.01724 1.98817 2.04982 2.05171 2.08814 2.14312 2.06526 2.07836 2.13956 1.92011 1.90348 1.94288 1.89990 1.92965 1.86645 2.15552 2.03339 2.09426 1.98813 1.87619 1.87493 1.93261 1.92010 1.86694 1.98204 1.92442 1.84864 1.91300 1.91979 1.87201 2.11345 2.11239 2.05727 2.11465 2.12014 2.04830 2.05629 2.14220 2.08339 2.06626 2.12973 2.08693 2.11627 2.09557 2.07106 2.11632 2.08813 2.07872 2.11437 2.07918 2.08962 2.06002 2.12658 2.09659 2.06244 2.12645 2.09430 2.07082 2.07021 2.14215 1.91500 1.93975 1.83691 1.91746 1.91897 1.93438 1.92036 1.93738 1.84105 1.91600 1.91983 1.92813 -2.16076 1.03607 1.15470 -0.96950 -3.06457 -1.98496 1.18157 1.09732 -1.02709 -3.11589 0.01066 -3.12586 -0.60798 -2.75607 1.52324 0.05036 -3.08635 -3.11303 0.03344 -0.59847 1.48417 -2.74373 2.56567 -1.63488 0.42040 -0.00475 3.12308 3.11385 -0.04150 0.28867 -2.85817 -2.85799 0.27836 -0.01752 3.10926 3.12917 -0.02724 0.88125 2.99828 -1.22488 -1.20357 0.91346 2.97348 3.03427 -1.13189 0.92814 -1.93520 2.19337 0.17349 1.21128 -0.94334 -2.96322 -2.26858 0.89896 -0.10773 3.05980 1.94643 -1.16922 -3.12814 -0.03986 0.02679 3.11507 3.13889 -0.02701 0.01153 3.12881 -0.02585 3.14097 -3.11138 0.05544 -3.11651 0.01860 -0.00051 3.13460 3.11837 -0.01945 0.00205 -3.13577 -0.00220 3.13905 -3.13734 0.00391 -0.00081 -3.13925 3.13699 -0.00145 -3.13952 0.00355 0.00241 -3.13771 3.14100 -0.00208 -0.00369 3.13642 -0.00019 -0.00004 0.00007 -0.00007 0.00006 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00002 0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00003 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00005 -0.00004 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00003 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00001 0.00002 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 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0.00009 0.00007 0.00075 0.00065 -0.00203 -0.00210 -0.00200 0.00006 -0.00013 -0.00214 -0.00220 -0.00213 0.00008 0.00040 -0.00028 -0.00028 -0.00035 0.00013 0.00032 -0.00003 0.00016 -0.00034 -0.00063 -0.00048 -0.00017 -0.00046 -0.00032 -0.00006 -0.00001 -0.00023 -0.00018 0.00002 -0.00031 -0.00018 -0.00051 -0.00010 -0.00030 0.00010 -0.00010 0.00037 0.00039 0.00042 0.00063 0.00064 0.00068 0.00047 0.00049 0.00053 -0.00033 -0.00033 -0.00009 -0.00002 -0.00002 0.00022 -0.00093 -0.00091 -0.00092 -0.00090 -0.00126 -0.00124 -0.00018 -0.00010 -0.00023 -0.00015 -0.00024 -0.00006 -0.00005 0.00013 0.00046 0.00026 0.00036 0.00016 0.00008 0.00026 0.00006 0.00024 -0.00012 0.00002 -0.00010 0.00004 0.00002 0.00009 -0.00016 -0.00009 0.00006 0.00004 -0.00009 -0.00010 0.00004 -0.00006 -0.00003 -0.00013 -0.00007 0.00003 -0.00006 0.00004 2.66931 2.66339 2.80363 2.67797 2.80272 2.48978 2.81820 2.70093 2.87054 2.66016 2.82262 2.67769 2.91938 2.09895 2.08824 2.88627 2.08608 2.10026 2.88992 2.09115 2.08811 2.67109 2.06982 2.65970 2.06665 2.69460 2.67785 2.68246 2.67190 2.07244 2.66692 2.07028 2.65319 2.06717 2.65636 2.06743 2.09033 2.08606 2.07928 2.09048 2.08895 2.07976 2.01706 1.98816 2.04990 2.05172 2.08813 2.14311 2.06517 2.07852 2.13949 1.92002 1.90339 1.94294 1.89975 1.92979 1.86658 2.15547 2.03362 2.09408 1.98795 1.87628 1.87498 1.93265 1.92010 1.86695 1.98209 1.92441 1.84885 1.91298 1.91985 1.87171 2.11337 2.11232 2.05742 2.11449 2.12019 2.04842 2.05650 2.14196 2.08343 2.06636 2.12957 2.08699 2.11625 2.09557 2.07108 2.11627 2.08818 2.07872 2.11435 2.07927 2.08955 2.06017 2.12646 2.09656 2.06254 2.12629 2.09435 2.07088 2.07035 2.14195 1.91491 1.93956 1.83684 1.91767 1.91906 1.93441 1.92027 1.93720 1.84097 1.91618 1.91992 1.92820 -2.16001 1.03672 1.15267 -0.97160 -3.06657 -1.98490 1.18144 1.09517 -1.02929 -3.11802 0.01074 -3.12545 -0.60826 -2.75635 1.52289 0.05049 -3.08603 -3.11307 0.03360 -0.59881 1.48354 -2.74422 2.56550 -1.63534 0.42009 -0.00481 3.12307 3.11362 -0.04169 0.28868 -2.85848 -2.85817 0.27785 -0.01762 3.10895 3.12927 -0.02734 0.88162 2.99867 -1.22446 -1.20294 0.91410 2.97416 3.03474 -1.13140 0.92866 -1.93553 2.19304 0.17340 1.21126 -0.94336 -2.96300 -2.26950 0.89805 -0.10865 3.05890 1.94517 -1.17046 -3.12832 -0.03996 0.02657 3.11493 3.13865 -0.02707 0.01148 3.12894 -0.02539 3.14124 -3.11102 0.05561 -3.11644 0.01885 -0.00045 3.13484 3.11825 -0.01943 0.00195 -3.13573 -0.00218 3.13914 -3.13750 0.00382 -0.00075 -3.13921 3.13691 -0.00155 -3.13948 0.00349 0.00238 -3.13784 3.14092 -0.00205 -0.00375 3.13647 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000186 0.000018 0.006224 0.001148 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.709984e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 9 9 10 10 10 11 11 12 12 13 15 15 16 16 17 17 18 18 19 19 21 21 21 22 22 22 20 13 21 14 22 8 9 6 7 11 8 12 9 23 24 10 25 26 15 27 28 13 29 14 30 14 16 17 18 31 19 32 20 33 20 34 35 36 37 38 39 40 1.4128 1.4095 1.4834 1.4172 1.483 1.3176 1.4914 1.4293 1.519 1.4077 1.4936 1.417 1.5449 1.1107 1.1051 1.5274 1.1039 1.1114 1.5293 1.1066 1.1049 1.4135 1.0953 1.4074 1.0936 1.4259 1.4171 1.4195 1.4139 1.0967 1.4113 1.0956 1.404 1.0939 1.4057 1.094 1.1062 1.1039 1.1003 1.1063 1.1054 1.1006 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 13 14 8 6 6 7 5 5 8 5 5 5 9 9 23 4 4 6 4 4 4 7 7 25 8 8 8 15 15 27 5 5 13 6 6 14 2 2 11 3 3 12 10 10 16 15 15 18 15 15 19 16 16 20 17 17 20 1 1 18 2 2 2 35 35 36 3 3 3 38 38 39 2 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 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 21 21 21 22 22 22 22 22 22 21 22 9 7 11 11 8 12 12 9 23 24 23 24 24 6 10 10 7 25 26 25 26 26 15 27 28 27 28 28 13 29 29 14 30 30 11 14 14 12 13 13 16 17 17 18 31 31 19 32 32 20 33 33 20 34 34 18 19 19 35 36 37 36 37 37 38 39 40 39 40 40 115.5791 113.9136 117.4459 117.5541 119.6418 122.7916 118.3306 119.0811 122.5878 110.0142 109.0614 111.3191 108.8562 110.561 106.9396 123.5022 116.5048 119.9923 113.9116 107.4977 107.4255 110.7302 110.0135 106.9679 113.5626 110.2611 105.9193 109.6066 109.9959 107.2582 121.0916 121.0309 117.8731 121.1607 121.4752 117.3588 117.8166 122.7391 119.3697 118.3879 122.0244 119.5724 121.2534 120.0673 118.6631 121.2564 119.6408 119.1017 121.1447 119.1283 119.7266 118.0304 121.8438 120.1258 118.1689 121.8365 119.9944 118.6495 118.6142 122.7362 109.7217 111.1393 105.247 109.8623 109.9489 110.8318 110.0286 111.0036 105.4843 109.7787 109.9984 110.4738 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D93 21 21 13 13 13 22 22 14 14 14 9 9 8 8 8 7 7 11 11 6 6 6 11 11 11 6 6 7 7 5 5 12 12 5 5 8 8 5 5 5 23 23 23 24 24 24 4 4 4 6 6 6 8 8 27 27 28 28 5 5 29 29 6 6 30 30 2 2 11 11 10 10 17 17 10 10 16 16 15 15 31 31 15 15 32 32 16 16 33 33 17 17 34 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 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 7 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 13 13 21 21 21 14 14 22 22 22 8 8 9 9 9 6 6 6 6 7 7 7 7 7 7 11 11 11 11 8 8 8 8 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 15 15 15 15 15 15 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 11 14 35 36 37 12 13 38 39 40 6 10 7 25 26 8 12 8 12 9 23 24 9 23 24 13 29 13 29 4 10 4 10 14 30 14 30 4 25 26 4 25 26 4 25 26 15 27 28 15 27 28 16 17 16 17 16 17 2 14 2 14 3 13 3 13 3 12 3 12 18 31 18 31 19 32 19 32 20 33 20 33 20 34 20 34 1 19 1 19 1 18 1 -123.8024 59.3625 66.1592 -55.5481 -175.587 -113.7299 67.6992 62.8718 -58.8479 -178.5273 0.6107 -179.0986 -34.8344 -157.9114 87.2754 2.8855 -176.8349 -178.3638 1.9158 -34.2896 85.0364 -157.2043 147.002 -93.672 24.0873 -0.2722 178.9395 178.4103 -2.378 16.5395 -163.7609 -163.7505 15.9491 -1.0037 178.1473 179.2884 -1.5606 50.4918 171.7885 -70.1807 -68.9594 52.3373 170.3681 173.8508 -64.8524 53.1783 -110.8786 125.671 9.9401 69.4013 -54.0491 -169.78 -129.9798 51.5065 -6.1726 175.3137 111.5223 -66.9913 -179.229 -2.2836 1.5351 178.4805 179.8453 -1.5478 0.6605 179.2675 -1.481 179.9645 -178.2689 3.1766 -178.5631 1.0655 -0.0291 179.5995 178.6693 -1.1145 0.1174 -179.6664 -0.126 179.8545 -179.7566 0.2239 -0.0462 -179.8655 179.7363 -0.083 -179.8812 0.2035 0.1379 -179.7773 179.9658 -0.1189 -0.2114 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 281.1965031999998 AuxInfo=1/0/N:21,22,16,17,18,19,7,9,10,11,12,15,5,20,6,8,13,14,1,4,2,3/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2/rA:40FOON2C3C3CC3CCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s4s6;s4s7;s8;s5;s6;s2s11;s3s12s13;s10;s15;s15;s16;s17;s1s18s19;s2;s3;s7;s7;s9;s9;s10;s10;s11;s12;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.564687 0.000000 8.588590 2.776128 0.000000 6.727038 6.402584 6.053231 0.000000 7.519990 3.657646 4.157054 2.855561 0.000000 6.885443 4.149312 3.652790 2.447507 1.400761 0.000000 7.616572 4.911015 5.656130 2.481247 1.499849 2.495933 0.000000 6.309981 5.632577 4.910022 1.292322 2.458088 1.485172 2.790184 0.000000 7.746961 6.041535 6.312209 1.466777 2.465315 2.795153 1.523017 2.363830 0.000000 5.620557 6.534099 5.200789 2.401696 3.814013 2.577721 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7.575360 7.958744 8.429901 4.357753 5.409362 3.332475 4.049797 8.729176 8.834995 9.274067 9.462685 9.875233 9.942457 1.100313 3.974933 7.427813 6.791086 8.914103 7.787882 8.158466 9.417118 4.358917 6.100236 8.656710 9.433148 9.770555 10.465756 1.806899 1.814721 0.000000 6.197001 3.840983 2.132318 6.847337 5.026924 4.531312 6.411551 5.628027 7.262005 5.698829 4.601011 3.400700 3.529959 2.732491 5.228153 4.769286 5.801869 4.951192 5.959829 5.543828 4.444835 1.106267 6.464554 7.045124 8.224642 7.604149 5.475573 6.798278 5.387489 3.440221 4.706189 6.444760 5.038274 6.689312 5.333873 3.938066 4.940016 0.000000 7.810426 2.511259 2.143915 7.416993 5.026223 4.961926 6.437758 6.324705 7.490405 6.759645 4.130735 3.943880 2.867189 2.716749 6.555786 6.340509 7.062968 6.656759 7.352688 7.142098 2.984382 1.105443 6.627641 6.807646 8.469916 7.691379 6.542134 7.856769 4.659622 4.349778 6.261749 7.509103 6.826488 7.985278 4.018067 2.682870 3.250812 1.809274 0.000000 7.812002 3.974368 2.069283 8.017039 6.067758 5.603389 7.555617 6.787454 8.359919 6.864806 5.420310 4.297660 4.080920 3.328556 6.635523 6.084303 7.404334 6.382357 7.661374 7.167569 3.955625 1.100574 7.803834 8.068196 9.396583 8.495810 6.404080 7.950013 6.135501 4.259828 5.742701 8.037707 6.306128 8.447864 4.893457 3.161270 4.286926 1.807724 1.812282 0.000000 0.3615302 0.1834461 0.1396991 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= 245 248 248 248 248 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 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= 14196 NPrTT= 72906 LenC2= 12404 LenP2D= 39370. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 2.77D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 252 252 252 252 252 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1000.11352325099 -1000.20149057166 -0.087967320663 -1000.36325613356 -0.161765561903 -999.986280503983 0.376975629577 -1000.37699965147 -0.390719147487 -1000.41779805019 -0.040798398716 -1000.41833015071 -0.000532100524 -1000.41839530732 -0.000065156612 -1000.41840146364 -0.000006156316 -1000.41835644487 0.000045018764 -1000.41836150103 -0.000005056161 -1000.41835993061 0.000001570419 -1000.41836195700 -0.000002026386 -1000.41836197148 -0.000000014478 -1000.41836197250 -0.000000001022 -1000.41836197265 -0.000000000147 -1000.41836197265 -0.000000000004 -1000.41836197269 -0.000000000038 -1000.41836197 18 9.971024180452e+02 -5.818937874626e+03 2.080007481206e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218310 IEndB= 218310 NGot= 402653184 MDV= 402517307 LenX= 402517307 LenY= 402451330 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. 1.31689978e+00 -9.83233674e-02 6.69606264e-02 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 9 8 8 7 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 1 1 1 1 1 -0.035288274 0.023073822 -0.030339133 0.007143884 0.027291375 -0.026722312 0.026041006 0.009151456 0.029481826 -0.012689961 -0.020431411 0.007233585 0.010568912 -0.001830246 -0.014428924 -0.016126186 -0.006274075 0.009804818 0.006994859 -0.002559972 0.000765970 0.010015324 0.016054454 0.008776383 -0.007527970 -0.003552144 -0.010377372 -0.005661758 -0.010833707 0.014232397 -0.004005088 -0.008996103 -0.001051120 0.002002687 0.003311746 -0.000552490 -0.002861458 -0.014248404 -0.002645163 -0.015589430 -0.005708541 0.001403813 0.010612509 -0.002947052 0.012659245 -0.001291564 0.008684981 -0.004379068 -0.008495992 -0.004453307 -0.002625926 0.001369667 0.015260656 -0.007153008 -0.013821502 -0.006587473 -0.004984266 0.031530854 -0.020345359 0.026485855 0.014944795 -0.002274550 0.007597410 -0.002458553 0.014275527 -0.007109086 -0.006485728 -0.000570811 -0.005525479 0.003992091 -0.001905531 -0.005193057 -0.003978604 -0.005702971 0.000082474 0.005961069 -0.001951238 0.005768168 0.007423790 0.006347823 0.000260756 -0.001761998 -0.005253235 -0.000938344 0.004119725 -0.000875923 -0.004246861 -0.003218194 0.002368954 0.005178681 0.005461586 0.001835345 0.001975845 0.001110193 -0.004677484 0.002308665 -0.000723199 0.006084105 -0.003213449 -0.006223586 -0.001640316 -0.002337989 0.002417918 -0.009712644 0.000725665 0.001079098 0.000285567 0.008886012 0.001921782 0.003659236 -0.003990929 -0.010201676 0.002004876 -0.001115261 0.000453337 0.001593309 -0.008939272 0.003245638 0.002049264 0.004240941 0.035288274 0.010622760 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1000.44488057580 -1000.44489426927 -0.000013693474 -1000.44489400621 0.000000263064 -1000.44489435585 -0.000000349639 -1000.44489437173 -0.000000015882 -1000.44489437765 -0.000000005922 -1000.44489437796 -0.000000000310 -1000.44489437799 -0.000000000031 -1000.44489437800 -0.000000000005 -1000.44489438 9 9.955521420883e+02 -5.786549212638e+03 2.064838206359e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218310 IEndB= 218310 NGot= 402653184 MDV= 402517307 LenX= 402517307 LenY= 402451330 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 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 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 V V V V -24.268747 -18.790369 -18.786527 -13.990380 -9.987563 -9.970824 -9.966085 -9.949184 -9.945911 -9.945440 -9.925147 -9.923139 -9.922731 -9.921124 -9.918236 -9.917308 -9.917285 -9.915997 -9.913561 -9.912507 -9.908487 -9.906398 -1.095955 -0.971055 -0.950774 -0.851402 -0.791151 -0.784444 -0.729113 -0.707438 -0.694688 -0.689666 -0.675931 -0.637078 -0.636552 -0.619356 -0.577724 -0.566605 -0.563647 -0.546256 -0.528220 -0.484561 -0.481072 -0.470196 -0.455956 -0.445477 -0.438147 -0.429398 -0.420457 -0.415808 -0.410560 -0.406644 -0.396733 -0.395822 -0.390882 -0.387840 -0.386250 -0.382632 -0.369683 -0.361968 -0.356505 -0.348288 -0.342504 -0.339204 -0.330766 -0.324317 -0.311008 -0.307554 -0.302332 -0.298414 -0.295206 -0.270195 -0.245505 -0.238104 -0.234567 -0.217731 -0.215325 -0.200844 -0.195106 -0.078554 -0.049677 -0.043959 -0.036738 -0.003663 0.029646 0.048718 0.050427 0.077660 0.086812 0.092103 0.094497 0.105160 0.106691 0.111549 0.119609 0.122112 0.125992 0.141511 0.144274 0.146167 0.150092 0.154083 0.157032 0.159135 0.163959 0.165750 0.169824 0.171330 0.175324 0.178523 0.186665 0.193509 0.199748 0.201695 0.212927 0.218248 0.221520 0.225917 0.237482 0.242818 0.250756 0.253673 0.260864 0.264189 0.277479 0.283742 0.289072 0.291846 0.295768 0.300610 0.312454 0.314117 0.319790 0.323664 0.330180 0.333497 0.339559 0.342193 0.345413 0.356481 0.365197 0.367874 0.368841 0.379979 0.383753 0.385859 0.400703 0.405820 0.409228 0.410773 0.411442 0.422389 0.430569 0.432573 0.438040 0.445531 0.455174 0.472629 0.478898 0.483598 0.493846 0.496435 0.500447 0.520697 0.534413 0.539698 0.542088 0.561945 0.580664 0.592226 0.597073 0.611430 0.615424 0.620416 0.633038 0.647910 0.657234 0.673097 0.692826 0.714435 0.718744 0.733772 0.749993 0.761974 0.798405 0.818867 0.837166 0.843613 0.872888 0.883920 0.893988 0.896503 0.899004 0.909991 0.910813 0.922408 0.934407 0.947304 0.955924 0.961660 0.974635 0.976632 0.989226 1.011675 1.019651 1.038558 1.047477 1.069834 1.078523 1.089837 1.103862 1.106794 1.117887 1.125488 1.128256 1.140650 1.150846 1.160371 1.173248 1.183671 1.191055 1.207566 1.224979 1.259060 1.309183 1.337053 1.370444 1.408336 1.449764 1.460349 1.534110 1.719784 1.751323 1.932926 22.264977 22.353872 22.497141 22.507652 22.514882 22.532374 22.563491 22.572657 22.597742 22.613809 22.642516 22.653480 22.672541 22.689543 22.712100 22.723936 22.767523 22.807807 31.565305 41.544763 41.559435 52.994572 37.168035 29.117397 29.117587 22.046426 15.957708 15.955564 15.955200 15.954473 15.958455 15.958504 15.953988 15.955912 15.957716 15.952529 15.954553 15.953821 15.955730 15.952543 15.954636 15.953038 15.956237 15.954986 3.673607 2.438696 2.617721 1.771160 1.540559 1.623094 1.500419 1.713397 1.709798 1.614895 1.667985 1.635693 1.660106 1.661609 1.603864 1.480612 1.565011 1.672338 1.555964 1.632621 1.695751 1.718852 1.338087 1.448937 1.400324 1.446226 1.436671 1.286580 1.257953 1.207616 1.492089 1.281415 1.351081 1.222544 2.024031 1.240544 1.288404 1.457007 1.311411 1.408043 1.330251 1.438173 1.875181 1.425599 1.732895 1.703251 1.885579 1.819053 1.667709 1.843846 1.780845 1.223374 1.611552 1.714975 1.857937 1.713901 1.854199 1.655834 1.409942 1.491704 1.647789 1.805874 1.921437 2.291976 1.996507 1.589012 1.662658 1.231853 1.381269 1.396273 1.215694 1.468127 1.356952 1.694362 1.226996 1.345503 1.278051 1.147241 1.349913 1.267583 1.271675 1.234850 1.554610 1.638445 1.411361 1.309986 1.199307 1.364313 1.452074 1.281437 1.401145 1.179267 1.878503 1.137559 1.253993 1.387424 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6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 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 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 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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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 F O O N 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 H H H H H -0.210237 -0.293868 -0.302146 -0.018880 0.454768 0.242798 -0.584097 0.013042 -0.502244 -0.670774 -0.603796 -0.537454 0.214088 0.180789 0.544334 -0.418391 -0.358215 -0.369475 -0.363871 0.308663 -0.530534 -0.530599 0.230095 0.227897 0.232427 0.224253 0.217652 0.259282 0.262992 0.256200 0.235365 0.259034 0.253570 0.252672 0.224305 0.259865 0.231321 0.229041 0.249019 0.231106 0.00000 1.38588699e+00 5.18277632e-02 1.58878036e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5226 0.1317 0.0404 3.5253 -129.2603 -121.7509 -129.4597 4.8436 -2.0006 9.3241 -2.4367 5.0728 -2.6361 4.8436 -2.0006 9.3241 106.2953 25.5443 -3.1359 41.8321 -14.4202 5.9792 -26.3870 -5.9538 -18.0163 -27.4723 -6006.4264 -2885.4629 -838.0786 436.4741 170.8533 140.2931 132.8857 191.5882 54.8178 -1557.9046 -1228.2096 -670.8226 93.1238 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AuxInfo=1/0/N:21,22,16,17,18,19,7,9,10,11,12,15,5,20,6,8,13,14,1,4,2,3/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2/rA:40FOON2C3C3CC3CCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s4s6;s4s7;s8;s5;s6;s2s11;s3s12s13;s10;s15;s15;s16;s17;s1s18s19;s2;s3;s7;s7;s9;s9;s10;s10;s11;s12;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000037375 EM64L-G09RevD.01 7-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C18H18FNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 281.1965031999998 0 1 AuxInfo=1/0/N:21,22,16,17,18,19,7,9,10,11,12,15,5,20,6,8,13,14,1,4,2,3/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2/rA:40FOON2C3C3CC3CCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s4s6;s4s7;s8;s5;s6;s2s11;s3s12s13;s10;s15;s15;s16;s17;s1s18s19;s2;s3;s7;s7;s9;s9;s10;s10;s11;s12;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19072.inp" -scrdir="/scratch/" chk=000037375-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 000037375 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 19 16 16 14 12 12 12 12 12 12 12 12 12 12 12 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/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| 0.000253 0.000076 0.077920 0.027285 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.635904e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1725.7139686124 256 600 256 79 79 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 0 281.1965031999998 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4.931950 5.867527 4.424198 5.992567 3.861082 6.558099 5.236106 6.814977 6.183573 2.465542 2.829359 1.411260 2.466091 0.000000 1.412780 8.172273 6.660754 5.943860 6.386226 5.494873 6.854442 5.150215 7.027494 4.338184 7.126230 5.439891 7.110216 6.284543 2.809120 2.415802 2.416722 1.403991 1.405675 0.000000 10.126858 1.483431 3.067311 7.364852 4.744466 5.098046 6.044749 6.553372 7.013766 7.403441 3.543451 4.402613 2.448007 3.090642 7.790489 7.946896 8.398356 8.675414 9.092050 9.197041 0.000000 7.273541 3.178216 1.482971 7.105401 5.046706 4.668645 6.513887 5.912667 7.385177 6.130953 4.404508 3.456086 3.123046 2.431384 5.907973 5.538377 6.576874 5.895370 6.887513 6.551091 3.504496 0.000000 7.389577 5.431365 6.190208 2.868154 2.154800 2.990695 1.110727 3.157219 2.174728 4.481741 3.106931 4.253894 4.352665 4.808340 4.770666 5.966930 4.329193 6.669969 5.235541 6.323813 6.648214 6.727350 0.000000 9.011336 5.020038 6.306276 3.488987 2.179256 3.425973 1.105067 3.882614 2.192462 5.395509 2.726744 4.612696 4.125598 4.902281 6.034615 7.181318 5.876111 8.049447 6.893641 7.890502 6.033191 7.029762 1.780490 0.000000 8.707641 7.085080 7.518281 2.105422 3.471236 3.867857 2.193741 3.265690 1.103910 4.508952 4.682633 5.274751 5.898366 6.146486 5.353803 6.721337 5.120133 7.693852 6.324035 7.488761 8.006637 8.400377 2.471790 2.574532 0.000000 9.178104 6.151322 6.489992 2.110017 2.845272 3.152742 2.190222 2.878532 1.111416 4.235965 3.931350 4.395121 4.975600 5.177823 5.393387 6.602701 5.603044 7.762228 6.919159 7.862660 6.817915 7.580204 3.094744 2.493486 1.780441 0.000000 6.218942 6.594466 4.810339 3.184113 4.267176 2.869687 4.961081 2.174425 4.457162 1.106583 5.263494 2.850395 5.255947 4.208816 2.167742 2.644045 3.459810 4.055740 4.632171 4.830686 7.111667 5.799893 5.273121 5.963886 5.276712 4.664567 0.000000 6.200118 7.672072 6.328370 2.429036 4.624722 3.485571 4.769495 2.116528 3.916027 1.104945 5.896013 4.080746 6.269415 5.486465 2.171499 3.232770 2.906199 4.456759 4.220848 4.815188 8.372879 7.231407 4.902067 5.804584 4.416323 4.324852 1.780711 0.000000 8.970339 2.598386 4.637331 4.998885 2.184226 3.454520 2.815753 4.691896 4.174832 6.031114 1.095306 3.909545 2.155264 3.431790 6.436688 7.192200 6.515059 7.936284 7.318080 7.965422 3.736617 5.136044 3.292428 2.547809 4.920435 4.295074 6.302763 6.806180 0.000000 6.307562 4.627084 2.598482 4.103235 3.457780 2.195943 4.714302 2.811530 4.873195 2.719704 3.907619 1.093630 3.423748 2.142785 3.068695 3.119163 4.176610 4.239154 5.073243 5.065118 5.106297 3.609592 5.083378 5.579456 5.896448 5.041129 2.226457 3.765797 5.002256 0.000000 4.588602 7.185146 4.862686 5.138957 5.654615 4.295964 6.540463 4.002094 6.398951 2.775683 6.378811 3.735353 6.028902 4.764485 2.179007 1.096699 3.435967 2.170306 3.926039 3.409713 7.746342 5.342449 6.569736 7.585892 7.180930 6.806291 2.390332 3.452636 7.445299 2.805654 0.000000 4.592860 7.430902 6.706408 2.996262 4.335720 3.731240 4.165304 2.844320 3.988070 2.743694 5.524669 4.561250 6.133744 5.700775 2.174690 3.431030 1.095559 3.927376 2.173759 3.413642 8.545915 7.132710 3.619960 5.209461 4.212826 4.950844 3.808459 2.879702 6.231877 4.640113 4.339383 0.000000 2.646717 8.291529 6.130715 6.896490 7.142100 6.012484 7.953723 5.843226 8.080370 4.763552 7.715428 5.471684 7.324908 6.196501 3.466300 2.197224 3.925511 1.093891 3.448471 2.170124 9.035888 5.993637 7.667336 8.994968 8.737773 8.711711 4.758743 5.356805 8.681276 4.758908 2.524614 5.021056 0.000000 2.645441 8.506884 7.675947 5.495269 6.155143 5.626671 6.156495 5.125074 6.350762 4.748759 7.029015 6.067789 7.413525 6.943747 3.465606 3.923146 2.194864 3.447401 1.094031 2.170350 9.731542 7.631588 5.365654 7.112101 6.528598 7.360178 5.609742 5.011309 7.669572 6.026982 5.019775 2.531699 4.335410 0.000000 10.763749 2.128781 3.707876 7.196253 4.692067 5.136559 5.870034 6.521604 6.719845 7.480123 3.567267 4.625414 2.776330 3.501781 8.067221 8.354524 8.701607 9.214225 9.530184 9.742026 1.106189 4.430155 6.617040 5.742341 7.691528 6.366507 7.179872 8.366288 3.666252 5.372708 8.128516 8.745607 9.645959 10.173681 0.000000 9.800894 2.144835 2.349167 7.411894 5.023541 5.065535 6.442155 6.466172 7.273609 7.112209 4.013256 4.112284 2.719557 2.812711 7.474241 7.466657 8.228566 8.202005 8.905440 8.868240 1.103906 2.904744 7.044051 6.594355 8.323265 7.076925 6.682726 8.105863 4.453966 4.609196 7.143091 8.497025 8.466066 9.636884 1.808879 0.000000 10.779341 2.066338 3.878416 8.372940 5.653750 6.100517 6.890952 7.575360 7.958744 8.429901 4.357752 5.409362 3.332475 4.049797 8.729176 8.834995 9.274067 9.462685 9.875233 9.942457 1.100313 3.974933 7.427813 6.791085 8.914103 7.787882 8.158466 9.417118 4.358917 6.100236 8.656709 9.433147 9.770554 10.465755 1.806899 1.814721 0.000000 6.197001 3.840983 2.132318 6.847338 5.026924 4.531312 6.411551 5.628027 7.262005 5.698829 4.601011 3.400700 3.529959 2.732492 5.228153 4.769287 5.801870 4.951192 5.959829 5.543828 4.444834 1.106267 6.464555 7.045124 8.224643 7.604149 5.475573 6.798278 5.387490 3.440221 4.706189 6.444760 5.038274 6.689312 5.333873 3.938066 4.940016 0.000000 7.810426 2.511259 2.143915 7.416992 5.026223 4.961926 6.437758 6.324704 7.490405 6.759645 4.130735 3.943879 2.867189 2.716749 6.555785 6.340509 7.062967 6.656758 7.352688 7.142097 2.984381 1.105442 6.627641 6.807645 8.469916 7.691379 6.542133 7.856768 4.659622 4.349777 6.261749 7.509102 6.826487 7.985278 4.018067 2.682871 3.250812 1.809274 0.000000 7.812003 3.974368 2.069283 8.017039 6.067757 5.603389 7.555617 6.787455 8.359918 6.864805 5.420309 4.297659 4.080919 3.328556 6.635523 6.084303 7.404334 6.382356 7.661374 7.167569 3.955624 1.100574 7.803834 8.068196 9.396583 8.495810 6.404080 7.950013 6.135501 4.259828 5.742701 8.037706 6.306128 8.447863 4.893456 3.161270 4.286926 1.807724 1.812282 0.000000 C18H18FNO2 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 0 281.1965031999998 AuxInfo=1/0/N:21,22,16,17,18,19,7,9,10,11,12,15,5,20,6,8,13,14,1,4,2,3/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2/rA:40FOON2C3C3CC3CCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s4s6;s4s7;s8;s5;s6;s2s11;s3s12s13;s10;s15;s15;s16;s17;s1s18s19;s2;s3;s7;s7;s9;s9;s10;s10;s11;s12;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3615303 0.1834461 0.1396991 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= 14196 NPrTT= 72906 LenC2= 12404 LenP2D= 39370. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 2.77D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 252 252 252 252 252 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1000.17518169684 -1000.24930435348 -0.074122656631 -1000.38656653244 -0.137262178961 -999.953377730926 0.433188801509 -1000.39504381093 -0.441666080006 -1000.44376331092 -0.048719499985 -1000.44440871966 -0.000645408745 -1000.44446690603 -0.000058186372 -1000.44448088699 -0.000013980961 -1000.44484251200 -0.000361625001 -1000.44484649260 -0.000003980605 -1000.44484498007 0.000001512529 -1000.44484698775 -0.000002007676 -1000.44484702916 -0.000000041409 -1000.44484702895 0.000000000212 -1000.44484703098 -0.000000002032 -1000.44484703107 -0.000000000091 -1000.44484703106 0.000000000013 -1000.44484703 18 9.955522387839e+02 -5.786549149305e+03 2.064838094878e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 218734 IEndB= 218734 NGot= 402653184 MDV= 402516883 LenX= 402516883 LenY= 402450906 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= 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= 402652524 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= 770000000 NMat= 123 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= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 121 vectors produced by pass 0 Test12= 1.40D-14 1.00D-09 XBig12= 5.08D+02 9.90D+00. AX will form 121 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.40D-14 1.00D-09 XBig12= 1.61D+02 1.88D+00. 120 vectors produced by pass 2 Test12= 1.40D-14 1.00D-09 XBig12= 6.81D-01 5.25D-02. 120 vectors produced by pass 3 Test12= 1.40D-14 1.00D-09 XBig12= 3.35D-04 1.13D-03. 88 vectors produced by pass 4 Test12= 1.40D-14 1.00D-09 XBig12= 4.33D-08 2.29D-05. 9 vectors produced by pass 5 Test12= 1.40D-14 1.00D-09 XBig12= 4.25D-12 1.10D-07. 3 vectors produced by pass 6 Test12= 1.40D-14 1.00D-09 XBig12= 2.32D-15 3.26D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 581 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 206.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 219.772 8.566 242.990 2.838 -14.351 157.287 355.773 32.136 483.607 10.079 -42.345 324.355 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6444.300S Sun May 7 02:22:21 2017 -24.26875 -18.79036 -18.78653 -13.99037 -9.98756 -9.97082 -9.96609 -9.94917 -9.94591 -9.94544 -9.92515 -9.92314 -9.92273 -9.92112 -9.91824 -9.91731 -9.91729 -9.91600 -9.91357 -9.91251 -9.90849 -9.90640 -1.09596 -0.97105 -0.95078 -0.85139 -0.79116 -0.78444 -0.72911 -0.70744 -0.69469 -0.68967 -0.67593 -0.63708 -0.63655 -0.61936 -0.57773 -0.56661 -0.56364 -0.54626 -0.52822 -0.48456 -0.48107 -0.47019 -0.45595 -0.44548 -0.43815 -0.42940 -0.42046 -0.41581 -0.41056 -0.40665 -0.39673 -0.39582 -0.39088 -0.38784 -0.38625 -0.38263 -0.36968 -0.36197 -0.35650 -0.34829 -0.34251 -0.33921 -0.33077 -0.32432 -0.31101 -0.30756 -0.30233 -0.29842 -0.29521 -0.27020 -0.24551 -0.23811 -0.23457 -0.21773 -0.21532 -0.20085 -0.19510 -0.07856 -0.04968 -0.04396 -0.03674 -0.00367 0.02964 0.04871 0.05042 0.07765 0.08682 0.09211 0.09449 0.10515 0.10669 0.11155 0.11961 0.12211 0.12599 0.14151 0.14427 0.14614 0.15009 0.15408 0.15703 0.15912 0.16395 0.16575 0.16982 0.17133 0.17532 0.17852 0.18666 0.19350 0.19974 0.20168 0.21290 0.21824 0.22147 0.22590 0.23743 0.24279 0.25075 0.25366 0.26085 0.26420 0.27746 0.28374 0.28908 0.29183 0.29576 0.30060 0.31246 0.31409 0.31975 0.32367 0.33016 0.33350 0.33955 0.34218 0.34539 0.35647 0.36516 0.36786 0.36884 0.37995 0.38376 0.38585 0.40071 0.40583 0.40923 0.41077 0.41143 0.42238 0.43056 0.43257 0.43804 0.44552 0.45518 0.47263 0.47889 0.48361 0.49384 0.49646 0.50048 0.52071 0.53438 0.53970 0.54212 0.56195 0.58067 0.59224 0.59706 0.61143 0.61542 0.62042 0.63306 0.64793 0.65721 0.67312 0.69281 0.71443 0.71874 0.73378 0.75001 0.76200 0.79842 0.81887 0.83718 0.84361 0.87289 0.88393 0.89399 0.89649 0.89900 0.90998 0.91081 0.92240 0.93440 0.94730 0.95590 0.96167 0.97465 0.97662 0.98922 1.01168 1.01965 1.03856 1.04744 1.06984 1.07851 1.08984 1.10386 1.10679 1.11788 1.12548 1.12825 1.14064 1.15085 1.16033 1.17325 1.18367 1.19105 1.20755 1.22497 1.25906 1.30916 1.33704 1.37045 1.40834 1.44975 1.46035 1.53412 1.71977 1.75131 1.93292 22.26497 22.35387 22.49714 22.50765 22.51488 22.53237 22.56348 22.57266 22.59774 22.61381 22.64252 22.65348 22.67254 22.68954 22.71210 22.72393 22.76752 22.80780 31.56531 41.54477 41.55944 52.99457 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 F O O N 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 H H H H H -0.210231 -0.293904 -0.302120 -0.018935 0.454576 0.243012 -0.584145 0.013167 -0.502182 -0.670864 -0.603808 -0.537426 0.214361 0.180520 0.544527 -0.418273 -0.358451 -0.369462 -0.363797 0.308613 -0.530725 -0.530663 0.230087 0.227902 0.232401 0.224219 0.217695 0.259285 0.262982 0.256201 0.235347 0.259053 0.253567 0.252662 0.224321 0.259927 0.231353 0.229069 0.249007 0.231131 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 F O O N C C C C C C C C C C C C C C C C C C -0.210231 -0.293904 -0.302120 -0.018935 0.454576 0.243012 -0.126156 0.013167 -0.045561 -0.193884 -0.340826 -0.281225 0.214361 0.180520 0.544527 -0.182926 -0.099398 -0.115895 -0.111135 0.308613 0.184876 0.178544 0.00000 -1.37312292e+00 -1.70377939e-01 9.42841109e-02 2.19772192e+02 8.56555971e+00 2.42990471e+02 2.83809990e+00 -1.43507576e+01 1.57286542e+02 -9.5046 -0.0005 -0.0004 0.0004 0.1959 5.3151 18.1575 27.3511 38.2807 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 17.8924 27.0996 38.2653 58.6905 70.0548 100.5483 112.6406 119.3719 137.1580 162.1312 164.7512 185.3891 216.7185 232.6170 259.0292 280.2166 294.9033 312.7558 330.9274 363.5552 381.1462 394.5908 412.9231 414.1141 442.6844 466.1157 495.8362 505.4535 510.7472 542.8427 619.9231 625.5057 645.3433 653.9449 707.5700 709.7788 722.8663 746.0512 747.6039 777.3034 815.4512 821.3396 844.8834 852.8099 891.4050 892.9470 896.0539 908.4520 941.3645 951.3783 966.6288 973.5846 1004.5609 1008.9542 1037.2750 1066.8014 1099.2792 1104.3449 1114.1195 1116.2874 1149.0178 1153.8806 1155.6016 1159.2892 1172.3966 1180.2815 1193.7107 1205.1618 1224.2799 1241.7950 1253.0691 1288.3144 1298.8496 1307.8105 1312.4357 1341.3305 1363.9349 1383.5169 1389.9378 1408.3474 1427.0110 1445.1903 1447.5243 1455.7579 1458.1373 1460.1344 1463.8134 1476.8659 1487.9561 1488.0337 1494.2475 1543.7119 1588.8298 1603.8536 1612.2883 1614.5265 2956.7184 2964.9953 2971.5710 2977.2612 2994.5449 3044.7055 3052.7891 3055.5865 3067.1632 3075.8034 3121.3131 3126.0576 3126.2900 3140.3744 3146.5964 3165.7255 3171.2644 3173.9373 5.6368 5.0171 3.9752 3.8076 4.0453 2.9987 3.6221 4.8198 3.5668 1.0903 1.1318 4.0586 4.0490 3.6929 4.5707 3.9488 3.2794 6.6454 4.8228 3.9686 5.4568 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